8 results about "Electron orbital" patented technology

There is provided a hybrid computing arrangement this is configured to implement a simulation of a chemical system, wherein the hybrid computing arrangement includes a combination of a classical computer coupled to a quantum computer, wherein the hybrid computing arrangement is configured in use to receive input data and to generate corresponding processed output data from the input data, wherein the computing arrangement is: (a) configured to receive information describing a chemical system in the input data: (b) configured to process the information describing the chemical system using a pre-entangler algorithm and a fixed circuit algorithm to generate a quantum ansatz defining initial values for a quantum circuit computation, and a Hamiltonian from which is generated a variational circuit algorithm: (c) configured to compute using the quantum ansatz and the variation circuit algorithm a corresponding quantum circuit to generate quantum computations results; and (d) configured to process the quantum computational results to generate the output data including information describing an electron orbital simulation of the chemical system.

Provided is an electron microscope that does not require adjustment of an electron image formation position, even when electrons are accelerated / decelerated. An electron microscope according to the present invention comprises a first transmission lens that transmits electrons according to a fixed condition, an incidence-side electrostatic lens that decelerates or accelerates the electrons transmitted by the first transmission lens, a trajectory alteration part that alters the trajectory of the electrons decelerated or accelerated by the incidence-side electrostatic lens, an emission-side electrostatic lens that decelerates or accelerates the electrons that have had the trajectory thereof altered by the trajectory alteration part, and a second transmission lens that transmits the electrons decelerated or accelerated by the emission-side electrostatic lens according to a fixed condition. The electron microscope is characterized in that the emission-side electrostatic lens has a first lens and a second lens and in that the first lens focuses the electrons that have had the trajectory thereof altered by the trajectory alteration part onto the center point of the second lens.

According to the quantum coding method and system, the electron orbit distribution situation of electrons in complex molecules can be expressed as the first Hamiltonian in a binary mode, and the first Hamiltonian is compressed into the second Hamiltonian. According to the method, the requirement for quantum bits in circuit design can be reduced, the Hamming weight of a compressed state and electron transition information link can be combined after chemical substrate arrangement, so that chemical experience during low-energy state searching can be applied to the circuit design, and finally the final design is completed by matching with fixed Hamming weight fitting.

The invention relates to a lattice coordinate system standardization method and device, computer equipment, a computer readable storage medium and a computer program product. The method comprises the following steps: acquiring crystal structure data; extracting relative fraction coordinates according to the crystal structure data to obtain atomic relative fraction coordinates; cartesian conversion is carried out on the relative fraction coordinates of the atoms to obtain a Cartesian direction vector; performing rotation correction according to the Cartesian direction vector to obtain a corrected direction vector; and generating a lattice matrix according to the correction direction vector and the Cartesian direction vector to obtain a standardized lattice matrix. By adopting the method, the lattice coordinate system can be automatically standardized based on the actual relative position of the atoms in the crystal, so that the lattice axis is accurately matched with the atomic bond direction and the electron orbit direction, and the orientation performance of DFT software is improved.

The invention belongs to the technical field of electronic orbital analysis and calculation, and particularly relates to a method for calculating an electronic orbital and an energy state in atoms. The method comprises the following steps: firstly, constructing an electron kinetic equation, namely external force borne by electrons, electron mass, acceleration of the electrons, internal force of the electrons, and displacement representing an electron center position deviating from inertial motion, and finally obtaining an electron motion equation as shown in the specification; by solving the motion equation, orbits and energy levels of electrons in atoms, structures and energy states of molecules and physicochemical properties of semiconductor materials can be calculated. According to the method, hydrogen atoms are taken as an example, and the motion trail and the electron track of electrons in the hydrogen atoms are calculated and described. The method can be expanded to analysis and research of energy states of electrons in molecules or crystals or vacuum and physicochemical properties of materials.

The application provides a vinylene carbonate synthesis catalyst and a preparation method and application thereof, and is composed of a nickel-zinc bimetal nanosheet and boron-doped carbon material. The nickel-zinc bimetal two-dimensional nanosheet structure designed in the application can expose more active sites compared with traditional nanoparticles, shorten the mass transfer path, and be beneficial to the diffusion of reactants and products. The nickel and zinc bimetal are uniformly dispersed in the boron-doped carbon matrix in a nanoscale, can utilize the synergistic effect between nickel and zinc and the adjustment effect of nonmetal doping on the electronic structure of carbon material, significantly improve the catalytic activity, the Ni and Zn atoms are closely contacted at an atomic level, the electrons are partially transferred from the Zn to the Ni, the d electron orbital structure of the Ni is finely adjusted, the dissociation adsorption energy of the H2 molecule and the adsorption strength of the reactant molecule are optimized, the hydrogenation / breaking bond reaction is more prone to occur, the boron atoms are doped into the carbon skeleton, the electronic properties of the carbon material are changed, and the catalytic reaction is facilitated.

The present invention provides an organic compound that can be suitably used as a light-emitting material for displays, and an organic light-emitting device containing such an organic compound. [Solution] An organic compound according to one embodiment of the present invention has a lone pair of electrons and a π electron orbital, and the energy level E of the lowest singlet excited state S1 S1 From the lowest triplet excited state T1, the energy level E T1 The energy difference ΔE after subtracting ST -0.20eV≦ΔE ST It is <0.0090 eV.

Provided are a quantum encoding method and a system to express the electron orbital distribution of electrons in complex molecules as a first Hamiltonian in a binary manner, and to compress the first Hamiltonian into a second Hamiltonian. Not only can it reduce the demand for qubits in circuit design, but it can also be combined with the chemical substrate arrangement to connect the hamming weight of the compressed state with the electronic transition information, so that the chemical experience in searching for low-energy states may be applied to circuit design, and ultimately matched Fixed hamming weights were proposed to complete the final design.