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252 results about "Electron density" patented technology

In chemistry electron density is the measure of the probability of an electron being present at a specific location. According to quantum mechanics, due to the uncertainty principle on an atomic scale the exact location of an electron cannot be predicted, only the probability of its being at a given position; therefore electrons in atoms and molecules act as if they are "smeared out" in space. For one-electron systems, the electron density at any point is proportional to the square magnitude of the wavefunction.

Double-layer ionosphere modeling method fusing low earth orbit satellite data

The invention discloses a double-layer ionosphere modeling method fusing low-orbit satellite data, which comprises the following steps of: preprocessing ground-based GNSS (Global Navigation Satellite System) data to obtain an STEC expression of a ground-based GNSS; preprocessing the precise orbit determination data of the low-orbit satellite to obtain a VTEC expression of the precise orbit determination data; obtaining an electron density profile product of the radio occultation of the low-orbit satellite, and obtaining VTEC of the radio occultation through profile integration; using two groups of spherical harmonic coefficients to express global VTEC distribution, and constructing an observation equation; and determining weights of different types of data by using Helmert variance component estimation, and finally solving to obtain two groups of spherical harmonic coefficients to generate an ionized layer grid product. Projection errors caused by vertical layering in a traditional single-layer model are weakened, meanwhile, precise orbit determination data and radio occultation data of a low-orbit satellite are combined, the problem that ionosphere TEC cannot be correctly layered in a double-layer model is solved, data of areas where GNSS tracking stations are sparsely distributed are supplemented, and the reliability of the GNSS tracking stations is improved. Therefore, a global ionosphere model with higher precision is obtained.
Owner:XIAN UNIV OF SCI & TECH

Numerical calculation method for simulating propagation characteristics of electromagnetic waves in time-varying plasma

The invention belongs to the technical field of computational electromagnetics, and discloses a numerical calculation method for simulating electromagnetic wave propagation characteristics in time-varying plasma, which is a three-dimensional Newton-HIE-FDTD method for efficiently simulating propagation of electromagnetic waves in time-varying plasma based on a hybrid explicit-implicit finite difference time domain method and Newton's second law of motion. The method inherits the advantages of the Newton-ADE-FDTD method, the time-varying electron density is accurately represented through the time derivative, and the abundant dynamic characteristics of the time-varying plasma can be accurately captured. On the basis, the method also fuses the advantages of an HIE-FDTD method, so that the time step length of the algorithm is only restricted by the sizes of grids in two directions, and compared with other simulation methods based on time-varying plasma, the method provided by the invention is more excellent in calculation efficiency and is more suitable for large-scale popularization and application. The method is especially suitable for analysis and simulation of electromagnetic wave propagation characteristics in time-varying plasma.
Owner:UNIV OF JINAN

Spatial differential disturbance extraction method based on satellite in-situ electron density data

The invention discloses a space differential disturbance extraction method based on satellite in-situ electron density data, which comprises the following steps: collecting seismic data and a space weather index, obtaining observation data of the in-situ electron density data, and preprocessing the observation data; obtaining spatial differential data according to the observation data and the background data, and obtaining magnetic calm differential data according to the spatial weather index and the spatial differential data; clustering the magnetic calm differential data to obtain abnormal disturbance data, extracting seismic disturbance data in the magnetic calm differential data based on the seismic data, and extracting ionized layer abnormal data based on the abnormal disturbance data and the seismic disturbance data; and constructing a spatial difference disturbance extraction model according to the spatial difference data and the ionized layer abnormal data, inputting the to-be-analyzed data into the spatial difference disturbance extraction model, and outputting an extraction result. The method not only can improve the precision of spatial differential disturbance extraction, but also has good interpretability, and can be directly applied to a spatial differential disturbance extraction system.
Owner:INST OF EARTHQUAKE SCI CHINA EARTHQUAKE ADMINISTATION

Method for calculating electronic structure of materials by using quantum computing

The present invention relates to a method for calculating an electronic structure of a material by using quantum computing. Particularly, the method of the present invention for calculating an electronic structure of a material performed linking a quantum computer and a classical computer, may comprise the steps of: fragmenting a target molecule into fragments of a plurality of monomers having a predetermined positional relation; performing a first VQE routine for performing a Hamiltonian matrix calculation for the plurality of monomers on the basis of a calculation of electron density for the plurality of monomers, inputting modified electron density, and repeating the first VQE routine performing the Hamiltonian matrix calculation until the modified electron density according to the Hamiltonian matrix by the result of the first VQE routine converges; and performing a second VQE routine for performing a Hamiltonian matrix calculation on one or more dimers consisting of two monomer pairs of the plurality of monomers.
Owner:QUNOVA COMPUTING INC

Far-zone electromagnetic pulse waveform simulation method and system

ActiveCN119808449ADesign optimisation/simulationElectron collisionIonosphere
The invention provides a far-zone electromagnetic pulse waveform simulation method and system, and the method comprises the steps: introducing an international reference geomagnetic model, an international reference ionosphere model and an international reference atmosphere model when a waveguide parameter of a single-frequency signal segmented along a path is calculated through an LWPC model; the obtained geomagnetic parameters, the ionosphere electron density and the electron collision frequency contain influences of time and space, solar disturbance and geomagnetic changes, are used for simulation of the far-zone electromagnetic pulse waveform, and can improve the simulation precision of the far-zone electromagnetic pulse waveform.
Owner:NANCHANG UNIV +1

High-precision rapid numerical calculation method for electromagnetic field in time-varying plasma dispersive medium

The invention provides a novel finite difference time domain (FDTD) method based on a Newton second law of motion and a bilinear transformation (BT) technology. The method is used for simulating propagation of electromagnetic waves in time-varying magnetized plasma. According to the method, the time-varying electron density is accurately represented through the time derivative, so that abundant dynamic characteristics of the time-varying magnetized plasma can be captured more accurately. A numerical result shows that compared with a Newton-ADE-FDTD method, a traditional ADE-FDTD method and a BT-FDTD method, the Newton-BT-FDTD method provided by the invention has higher precision and calculation efficiency on the time-varying magnetized plasma, especially under the condition of the time-varying magnetized plasma with dramatic electron density change. In addition, the propagation characteristics of the electromagnetic waves in the time-varying magnetized plasma are analyzed.
Owner:XIANGTAN UNIV

Visible light bremsstrahlung diagnostic device and fusion plasma electron density profile measurement method

The invention discloses a visible light bremsstrahlung diagnostic device and a fusion plasma electron density profile measurement method. The visible light bremsstrahlung diagnostic device comprises a vacuum chamber, an objective lens, an optical fiber, a spectrograph and a spectrum detector. The vacuum chamber is used for generating plasma and is provided with an observation window; the objective lens, the optical fiber, the spectrograph and the spectrum detector are sequentially connected to form an optical diagnosis system for observation, and correspondingly, the front end of the objective lens faces the observation window, and visible light bremsstrahlung radiation of the plasma is observed through the observation window. The fusion plasma electron density profile measurement method comprises the following steps: S100, measurement: measuring plasma radiation through the visible light bremsstrahlung radiation diagnosis device; and S200, calculation: calculating the electron density profile of the plasma through a formula. Compared with an existing contact type measurement method, the visible light bremsstrahlung radiation diagnosis device and the fusion plasma electron density profile measurement method are a non-contact and interference-free measurement method.
Owner:SOUTHWESTERN INST OF PHYSICS

Hierarchical constraint ionosphere chromatography method based on hybrid interpolation and adaptive relaxation factor

The invention discloses a hierarchical constraint ionosphere chromatography method based on hybrid interpolation and an adaptive relaxation factor. The method comprises the following steps: firstly, determining an inversion area, setting a virtual observation station in the inversion area, generating virtual STEC data of the virtual observation station through a hybrid interpolation method, and integrating actual STEC data and the virtual STEC data to obtain observation STEC data; calculating the intercept of each ray in the voxel according to the actual observation value in the inversion area and the coordinates of the virtual observation station, and constructing a coefficient matrix; obtaining an electron density initial value through an IRI-2016 model, and then iterating the electron density value by using the coefficient matrix and observation STEC data based on a multiplication algebraic reconstruction algorithm; adding constraints in the horizontal direction and applying constraints in the vertical direction; and taking the constrained electron density as an electron density initial value of a new round of iteration until the root-mean-square error is smaller than a preset threshold value.
Owner:HANGZHOU DIANZI UNIV

Method for analyzing femtosecond laser-induced damage behavior on surface of Zn-doped KDP (potassium dihydrogen phosphate) crystal

The invention provides a method for analyzing femtosecond laser-induced damage behaviors on the surface of a Zn-doped KDP crystal, and belongs to the technical field of engineering optics based on computer data processing. The method comprises the following steps: firstly, respectively analyzing the influence of the Zn doping amount on the band gap and electroacoustic coupling of the KDP crystal through an ultraviolet-visible absorption spectrum and a Brillouin light scattering spectrum; then constructing a one-dimensional model, respectively simulating the electron density, lattice temperature and time evolution of electron temperature on the surface of the Zn-doped KDP crystal under femtosecond laser irradiation through an electron density accumulation rate equation and a double-temperature model, and theoretically analyzing the influence of the Zn doping amount on the damage behavior of the surface of the KDP crystal. And a theoretical model for calculating the femtosecond laser induced damage threshold is established, so that the optimal doping amount of Zn is determined in a lossless manner. A real sample is not contacted, so that the sample utilization rate is improved; the simulation process is more stable and controllable, and the data repeatability is high; and the research period can be shortened, and optimal doping amount screening is accelerated.
Owner:SHANDONG UNIV

Pilot channel electron density diagnosis system and method based on slit spectrum

The invention relates to the technical field of high-voltage insulation prediction, in particular to a pilot channel electron density diagnosis system and method based on a slit spectrum, and the system comprises an impulse voltage generator, a high-voltage electrode, a condensing lens, a slit, a first collimating lens, a second collimating lens, a VPHG, a high-speed camera, an electro-optical converter, a photoelectric converter, an oscilloscope, and a computer. According to the invention, the electron density in the pilot channel is accurately obtained, the evolution characteristics of physical characteristic parameters in the pilot channel in the long-gap discharge process can be effectively described, and high-precision calculation of the electron density can be realized without measuring the temperature; compared with the prior art, the method has the advantages that the time resolution and the space resolution are improved, the high diagnosis precision is ensured, the monitoring capability of the electron density change in the pilot discharge channel is enhanced, the change of the electron density can be effectively monitored in time and space, and the physical mechanism and characteristics in the pilot discharge process can be deeply understood.
Owner:HEFEI UNIV OF TECH

Intermolecular interaction analysis device, intermolecular interaction analysis method, and program

An intermolecular interaction analysis device (1) is provided with: a molecule arrangement unit (12) that specifies the arrangement of the position of a molecule (B) represented by stereostructure data (22) for the molecule (B) with respect to the position of a molecule (A) represented by stereostructure data (21) for the molecule (A); a contact surface definition unit (13) that defines, as a contact surface, a surface in which the electron density of the molecule A calculated from the three-dimensional structure data (21) of the molecule A and the electron density of the molecule B calculated from the three-dimensional structure data (22) of the molecule B are equal; and an evaluation unit (14) that evaluates the attractive interaction between the molecule A and the molecule B on the basis of the electrostatic complementarity between the molecule A and the molecule B on the contact surface, the electrostatic complementarity being quantified from the electrostatic potential of the molecule A calculated from the stereostructure data (21) of the molecule A and the electrostatic potential of the molecule B calculated from the stereostructure data (22) of the molecule B.
Owner:KAGOSHIMA UNIV

Plasma processing system

To provide a technology for suppressing influence of an electron density on a light emission intensity inside a plasma processing chamber.SOLUTION: A plasma processing system comprises: a plasma processing chamber that houses a substrate therein; a light emission intensity measurement section that measures, inside the plasma processing chamber, a light emission intensity of a wavelength caused by a by-product or processed gas in plasma processing; an electron density measurement section that measures an electron density inside the plasma processing chamber; and a control section that determines an endpoint of the plasma processing when variation in the electron density measured by the electron density measurement section is small and variation in the light emission intensity measured by the light emission intensity measurement section is large.SELECTED DRAWING: Figure 2
Owner:TOKYO ELECTRON LTD

Calculation method for vacuum circuit breaker closing electric breakdown multi-physics coupling simulation

The invention discloses a vacuum circuit breaker closing electric breakdown multi-physical field coupling simulation calculation method, which comprises the following steps of: performing simulation analysis on an electric field on the surface of a single micro-bulge by constructing a geometric model of a micro-bulge on the surface of a contact of a vacuum circuit breaker to obtain the electric field intensity of the micro-bulge surface and the current density of field emission in the closing process of the vacuum circuit breaker; the critical opening range of field emission is determined; obtaining metal vapor pressure distribution characteristics of the contact material at different moments by taking a critical opening range of field emission as an initial condition; and according to the metal vapor pressure distribution characteristics, obtaining the electron density in the breakdown process of the vacuum circuit breaker so as to determine the evolution rule of the microcosmic plasma parameters and obtain the closing breakdown characteristics. According to the method, the electric breakdown characteristics under different contact surface structures can be accurately analyzed, and an initial plasma condition can be provided for pre-breakdown equilibrium arc modeling, so that the modeling precision is greatly improved.
Owner:DALIAN UNIV OF TECH +2

Swarm / GNSS ionosphere chromatography method based on mixed grid and weighted horizontal constraint

The invention discloses a mixed grid and weighted horizontal constraint-based Swarm / GNSS ionosphere chromatography method. The method comprises the following steps of: firstly, establishing an effective observation ray database of an inversion region; then establishing an effective observation ray coefficient matrix; according to the observation ray coefficient matrix and an electron density initial value obtained by an IRI empirical model, calculating to obtain a TEC predicted value; obtaining inversion area electron density correction based on Swarm satellite observation data; and finally, correcting the electron density of the inversion region and adding vertical and horizontal constraints, and taking the processed electron density value as a final ionized layer chromatography result. According to the method, the problems of low inversion precision, serious initial value dependence and the like caused by neglecting the influence of resolution selection of grids in different regions, horizontal constraint weight distribution, lack of single data source information and the like can be effectively solved.
Owner:SHENZHEN WANZHIDA TECH CO LTD

High-enthalpy shock tunnel free flow electron density two-dimensional diagnosis system and method

The invention provides a high-enthalpy shock tunnel free flow electron density two-dimensional diagnosis system and method. The system comprises a laser, a sheet light assembly, a double-camera imaging system, a time sequence synchronizer, a work station and other core components. NO molecules in a flow field are excited by laser to generate fluorescence, two fluorescence images with nanosecond delay are obtained by using a spectroscope and two sets of synchronous acquisition systems, fluorescence lifetime two-dimensional distribution is calculated based on a fluorescence intensity ratio, and then two-dimensional space distribution of electron density is obtained through inversion of a physical model. Non-contact measurement is achieved, interference of a traditional probe on a flow field is avoided, the method has the outstanding advantages of two-dimensional visualization, high temporal-spatial resolution, high measurement precision and the like, and a reliable diagnosis means is provided for high-enthalpy flow field characteristic research and aircraft communication performance evaluation.
Owner:CHINA ACAD OF AEROSPACE AERODYNAMICS

Precise point positioning method for obtaining STEC on inclined path by using ionosphere machine learning chromatography method and medium

The invention discloses a precise point positioning method for obtaining STEC on an inclined path by using an ionized layer machine learning chromatography method and a medium, and the method comprises the steps: dividing a research region into a plurality of pixels, and determining a coefficient matrix; solving a tomographic equation to obtain electron density; a machine learning model based on machine learning is established, training is carried out through learning samples, and then the electron density of pixels without observation information is predicted; and converting the electron density into inclined total electron content, converting the electron density into vertical total electron content for comparison verification, and then converting the vertical total electron content into ionospheric delay. In the technical scheme of the invention, the ionosphere chromatography method based on the algebraic reconstruction algorithm is utilized to perform inversion on all pixels, then the electron density inversion value of the pixel with observation information and the characteristics of the electron density inversion value are utilized to train the machine learning model, and then the electron density of the pixel without observation information is predicted, so that the precision of an ionosphere product is improved; and the precision single-point positioning performance is obviously improved.
Owner:HUNAN INST OF SURVEYING & MAPPING TECH

Substrate processing apparatus, substate processing method using the same, and method of manufacturing semiconductor device using the same

A substrate processing apparatus includes a process chamber having a process space and a port hole, a view port located within the port hole and coupled to the process chamber, a reflector facing the view port and located on an inner wall of the process chamber, a measurement device connected to the view port and measuring plasma in the process space. The measurement device may include a first measurement unit measuring transmittance of the view port reduced by by-products and a second measurement unit measuring electron density in the plasma.
Owner:SAMSUNG ELECTRONICS CO LTD

High-temperature high-density plasma generation and radiation opacity measurement method

The invention discloses a high-temperature high-density plasma generation and radiation opacity measurement method, which comprises the following steps: clamping a target material by using low-density low-Z-element foam to form a sandwich structure sample, and synchronously and directly driving the sandwich sample from two sides by using multiple beams of smooth nanosecond laser, the preparation temperature reaches 1,000,000 DEG C, and the electron density reaches 1 * 1023 pieces per cubic centimeter; then generating an X-ray source through the action of one or more nanosecond laser beams and the high-Z material, measuring the absorption spectrum of the X-ray source penetrating through the target plasma, the backlight spectrum of the X-ray source not penetrating through the target plasma and the self-emission spectrum of the target plasma through a spectrograph, and finally realizing the measurement of the radiation opacity of the high-temperature and high-density plasma. The high-temperature and high-density plasma radiation opaqueness measurement device has the beneficial effects that the high-temperature and high-density plasma radiation opaqueness measurement of which the temperature reaches 1,000,000 DEG C and the electron density reaches 1 * 1023 per cubic centimeter is realized on a million-joule nanosecond laser device.
Owner:LASER FUSION RES CENT CHINA ACAD OF ENG PHYSICS

Chest tumor self-adaptive radiotherapy system guided by multi-modal image fusion

The invention relates to the technical field of radiotherapy, and discloses a multi-modal image fusion guided chest tumor adaptive radiotherapy system. The system comprises an asynchronous bimodal sensing module, a spectrum preprocessing module, a parameter inversion module, a boundary construction module and a biomechanical calculation module. According to the method, the feedback voxel-level velocity field is utilized to execute Lagrange reverse warping on the high-energy projection with physical time delay, and motion artifacts are eliminated; and dynamically updating the Young modulus of the lung tissue mechanical model based on the inverted real-time electron density, and solving a full-field three-dimensional displacement field in combination with double boundary conditions of body surface flexibility and internal skeleton rigidity so as to reconstruct a tumor target region and generate a beam control instruction. According to the method, through closed-loop interaction of image physics and biomechanics, the problems of dual-energy imaging motion artifact interference and insufficient lung tissue fixed parameter modeling precision are solved, and accurate self-adaptive tracking of a tumor target region is realized.
Owner:HUBEI CANCER HOSPITAL

Method and system for removing complex noise based on single particle cryo-electron microscopy images

The present application belongs to the field of cryo-EM image processing, and particularly relates to a complex noise removal method and system based on single-particle cryo-EM images. The present application aims to solve the problem of low resolution and accuracy and insufficient generalization of the three-dimensional structure obtained by the denoising method of the prior art. The present application comprises: constructing a standard cryo-EM multi-particle image dataset; pre-training a background noise removal network and a structure noise removal network based on the standard cryo-EM multi-particle image dataset, and combining the two to obtain a complex noise removal network; performing three-dimensional reconstruction on a single particle set to obtain a three-dimensional reconstructed particle set, calculating the correlation coefficient of the three-dimensional reconstructed particle and the three-dimensional electron density map, constructing a complex noise removal objective function based on the correlation coefficient, and optimizing the complex noise removal network based on the complex noise removal objective function; and removing complex noise by using the optimized complex noise removal network. The present application improves the denoising performance and generalization ability of the model.
Owner:UNIV OF SCI & TECH BEIJING

A method for extracting and analyzing spectral signal features of PDC drill bit cladding process

This invention belongs to the field of laser cladding detection technology, specifically relating to a method for extracting and analyzing spectral signal features during the cladding process of PDC drill bits. The method includes: acquiring a real-time plasma spectral sequence of the PDC drill bit cladding process using a fiber optic probe and spectrometer; obtaining spectral line effectiveness weights based on the intensity and signal-to-noise ratio of characteristic spectral lines in the plasma spectral sequence; obtaining elemental fusion state indices based on the spectral line effectiveness weights, the intensity of hard phase spectral lines, and the intensity of binder phase spectral lines; obtaining cladding quality stability based on the elemental fusion state index and plasma electron density fluctuations; and determining cladding defects in the PDC drill bit based on the cladding quality stability. This invention effectively suppresses the interference of strong background noise on the monitoring results by integrating spectral signal-to-noise ratio weights and electron density fluctuation characteristics, thus improving the accuracy of detecting component segregation and thermodynamic instability in the cladding layer.
Owner:WUHAN EASTAR TOOL

A Portable Terahertz Solid-State Source Interferometer

ActiveCN118382189BPlasma techniquePlasma electronHeterodyne interferometer
The present invention discloses a portable terahertz solid source interferometer, which includes an interferometer box body, a main optical path platform, a detection and data processing platform, and a plasma detection platform. The three modular platforms of the main optical path platform, the detection and data processing platform, and the plasma detection platform are fixed on the bottom plate of the interferometer box body. The interferometer uses two terahertz solid sources with selectable frequencies as light sources, generates a heterodyne signal through the dual-laser method, and uses the heterodyne interferometer optical path to measure the plasma electron density. This device can solve the problem of convenient measurement of the plasma electron density of most plasma generating devices. By designing the specific structure of the portable terahertz solid source interferometer, a compact, movable, and easy-to-operate system layout is realized, and it is applicable to multiple scenarios and a wide plasma density range, providing a convenient and fast measurement tool for plasma density measurement.
Owner:ANHUI ZHONGKE TERAHERTZ TECH CO LTD

A test system and method for the effect of iodized oil area on photon radiotherapy dose

The present invention relates to the field of clinical radiotherapy technology, and in particular to a test system and method for the effect of an iodized oil area on photon radiotherapy dose. The system comprises: a plurality of iodized oil samples, each of which is made by mixing minced pig liver and iodized oil in different proportions; a cylindrical sample tube, each of which is composed of a plurality of detachably connected sample chambers, each of which is provided with the iodized oil samples in the sample chambers, each corresponding to the iodized oil sample. The linear accelerator irradiates an abdominal simulation phantom into which the sample tube is inserted. The CT scanner is connected to a radiotherapy planning system, which simulates the irradiation of the sample tube with a photon beam based on a CT image and obtains a simulated dose of electron density. The present application can characterize the effect of the iodized oil area on the photon radiotherapy dose by comparing the simulated dose of electron density obtained by the radiotherapy planning system with the actual dose of electron density obtained by an ionization chamber detector.
Owner:CANCER INST & HOSPITAL CHINESE ACADEMY OF MEDICAL SCI

Plasma electron density measurement device and method based on laser wavefront analysis

The present invention belongs to the field of plasma electron density measurement and discloses a plasma electron density measurement device and method based on laser wavefront analysis. The device uses a frequency doubling crystal to convert a fundamental frequency laser beam into a coaxial fundamental frequency beam and a second harmonic beam. The two coaxial laser beams produce different wavefront changes when passing through plasma, and these changes are converted into changes in the centroid displacement of a focal light spot through a microlens array. Unlike other measurement methods that require the provision of probe light and reference light, the device does not require a comparison before and after the presence of plasma, and only requires a reference to the difference in the change in the centroid of the focal light spot after two coaxial laser beams of different wavelengths pass through the plasma. The use of the measurement device can eliminate the interference of neutral particles during the experiment and eliminate the difference in laser light in two experiments with and without plasma, thereby achieving synchronous compensation and effectively solving the problem that the reference light path provided in the prior art is easily affected by the environment, thereby limiting the measurement accuracy.
Owner:XI AN JIAOTONG UNIV

Ionized layer three-dimensional electron density chromatography method based on space-time coding neural network

The invention discloses an ionized layer three-dimensional electron density chromatography method based on a space-time coding neural network. The method comprises the following steps: acquiring electron density profile data and driving parameters; aligning the electron density profile data and the driving parameters according to a space-time grid to obtain an electron density data set; the electron density data set is input into an implicit neural network for training, an ionosphere three-dimensional electron density model is obtained, and the implicit neural network is obtained through construction based on space-time coding and a multi-layer perceptron algorithm; and simulating or predicting the three-dimensional electron density value of the ionized layer by using the three-dimensional electron density model of the ionized layer. By fusing the multi-source occultation electron density data and the solar geomagnetic driving factor, high-precision and high-temporal-spatial-resolution ionosphere tomography, namely ionosphere three-dimensional electron density reconstruction, can be realized, and quasi-real-time high-precision ionosphere monitoring can be realized.
Owner:KUNMING UNIV OF SCI & TECH

Information processing system, information processing method, and program

One aspect of the present invention provides an information processing system comprising at least one processor. The processor is configured to execute a program for executing the following steps of: an acquisition step in which substance information regarding atoms constituting a substance to be calculated is acquired; a first generation step in which a trial electron density of the substance is generated on the basis of the substance information, and the trial electron density is stipulated by a linear combination of expansion functions localized at the positions of the atoms; an optimization step in which expansion coefficients p for the expansion functions constituting the trial electron density are optimized with the energy of the substance set as an objective function in a state in which the positions of the atoms in the trail electron density are fixed; a calculation step in which a force to act on the atoms at the fixed positions is calculated on the basis of the optimization process and result; and a second generation step in which a trial electron density in which the positions of the atoms are updated is generated on the basis of the calculated force. The calculation step includes: calculating, on the basis of the energy of the substance and the expansion coefficients p obtained through the optimization, Hellmann-Feynman forces acting on the atoms; calculating, on the basis of at least one of the expansion coefficients p and the fixed positions of the atoms, at least one of a gradient of the expansion functions with respect to the change in positions of the atoms and a partial differentiation of the expansion coefficients p after the optimization by the fixed positions of the atoms; and correcting the Hellmann-Feynman forces on the basis of at least one of the gradients of the expansion functions with respect to a change in positions of the atoms and the partial differentiation of the expansion coefficients p after the optimization by the fixed positions of the atoms.
Owner:QUEMIX INC

Intermolecular interaction analysis device, intermolecular interaction analysis method, and program

An intermolecular interaction analysis device (1) includes a contact surface definer (30) that defines a surface where a partial electron density of molecule A calculated by an electron density calculator (10) and a partial electron density of molecule B calculated by an electron density calculator (20) are equal as a contact surface, an electrostatic potential calculator (40) that calculates a partial electrostatic potential of molecule A at the contact surface by an FMO method while excluding a contribution of charged amino acid residues corresponding to the charge of molecule A, and an electrostatic potential calculator (50) that calculates a partial electrostatic potential of molecule B at the contact surface by an FMO method while excluding a contribution of charged amino acid residues corresponding to the charge of molecule B.
Owner:KAGOSHIMA UNIV

Method for screening ionic liquid for catalyzing CO2 cycloaddition reaction based on machine learning

The invention relates to the technical field of information communication particularly suitable for specific application fields, and discloses a machine learning-based ionic liquid screening method for catalyzing CO2 cycloaddition reaction. The method comprises the following steps: constructing an ionic liquid three-dimensional structure database; calculating and generating a three-dimensional electrostatic potential and electron density data field through a density functional theory; voxelizing the data field into a standardized multi-channel three-dimensional tensor; utilizing a three-dimensional convolutional neural network regression model to automatically learn space electron characteristics and predict catalytic activity; and performing high-throughput virtual screening on the candidate library. Through end-to-end learning of the mapping relation between the three-dimensional electronic structure and the catalytic activity of the ionic liquid, the prediction accuracy and the screening efficiency are improved.
Owner:ZHOUKOU NORMAL UNIV

Thomson scattering diagnosis spectrum real-time analysis method, system, equipment and medium

PendingCN120152128APlasma techniqueElectron temperatureComputational physics
The invention discloses a Thomson scattering diagnosis spectrum real-time analysis method, system and equipment and a medium, and particularly relates to the technical field of laser diagnosis, and the technical key points are as follows: the method comprises the following steps: respectively inputting scattered light with different wavelengths into different measurement channels, and respectively carrying out discretization integration on the measurement channels under different wavelengths to obtain a discrete integral; obtaining current integral values of the different measurement channels, and obtaining electronic temperature values corresponding to the current integral values of the different measurement channels through a pre-constructed electronic temperature integral database; and calling corresponding temperature spectral line integral values from a pre-constructed spectral line temperature integral database by using the electronic temperature values, and calculating the electronic densities of different measurement channels by combining the current integral values of different measurement channels, the corresponding temperature spectral line integral values and a preset calibration proportionality coefficient.
Owner:SOUTHWESTERN INST OF PHYSICS

Vacuum diode ac characteristic simulation system and method based on physical information neural network

PendingCN122635241AParticle injectionElectron density
This application provides a simulation system and method for the AC characteristics of vacuum diodes based on a physical information neural network, belonging to the field of numerical simulation technology for electronic devices. The system includes a particle injection module, a particle deposition module, a Poisson equation solving module, an electric field calculation module, and a particle propulsion module. The particle injection module continuously injects electron particles; the particle deposition module maps particle information to a grid and calculates the electron density; the Poisson equation solving module uses a physical information neural network method to solve for the potential distribution based on the electron density; the electric field calculation module obtains the spatial electric field; and the particle propulsion module updates the particle velocity and position, forming a self-consistent coupled simulation. This application achieves continuous and smooth potential solutions through hard constraint embedding of boundary conditions, two-stage optimization, and loss scale adjustment mechanisms, reducing grid dependence and improving computational accuracy and efficiency. It is suitable for numerical simulation of vacuum electronic devices, electron beam systems, and space charge transport problems.
Owner:SOUTH CHINA UNIV OF TECH