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Method and computer system for quantum chemical modelling of molecules under non-equilibrium conditions

A technology for calculating values ​​and models, applied in computer-aided design, calculation, design optimization/simulation, etc., capable of solving a large number of calculation problems

Inactive Publication Date: 2007-08-15
ATOMISTIX
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

This calculation is computationally intensive due to the self-consistent loop for each voltage

Method used

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  • Method and computer system for quantum chemical modelling of molecules under non-equilibrium conditions
  • Method and computer system for quantum chemical modelling of molecules under non-equilibrium conditions
  • Method and computer system for quantum chemical modelling of molecules under non-equilibrium conditions

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Embodiment Construction

[0128] background theory

[0129] The purpose of atomic-level simulations is to calculate the properties of molecules and materials from the description of the individual atoms in the system. Atoms consist of an ion core of charge Z and an equal number of electrons that cancel this charge. we will and Z μ for the position and charge of the ions, where μ = 1, . . . , N labels the ions, and N is the number of ions. The position of the electron is given by i=1,...,n is given, n being the number of electrons.

[0130] In general, it is a good approximation to treat ions as classical particles. potential energy of ions The energy E of the electronic system depends on the following equation 0 :

[0131] V = ( R → 1 , . . . , R → ...

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Abstract

The invention relates to a method an computer system for using extrapolation analysis to express an approximate self-consistent solution or a change in a self-consistent solution based on a change in the value of one or more external parameters, said self-consistent solution being used in a model of a system having at least two probes or electrodes, which model is based on an electronic structure calculation comprising a self-consistent determination of an effective one-electron potential energy function and / or an effective one-electron Hamiltonian. The method of the invention comprises the steps of: determining a first self-consistent solution to a selected function for a first value of a first external parameter by use of self-consistent loop calculation; determining a second self-consistent solution to the selected function for a second value of the first selected external parameter by use of self-consistent loop calculation, said second value of the first selected external parameter being different to the first value of the first selected external parameter; and expressing an approximate self-consistent solution or a change in the self-consistent solution for the selected function for at least one selected value of the first selected external parameter by use of extrapolation based on at least the determined first and second self-consistent solutions and the first and second values of the first selected external parameter.

Description

technical field [0001] The present invention relates to methods and systems for expressing an approximate self-consistent solution, or changes in a self-consistent solution, using extrapolation analysis or techniques as a function of changes in the value of one or more external parameters. This self-consistent solution can be used in a system or nanoscale system model containing at least two probes or electrodes, and the model may be based on a self-consistent Determined electronic structure calculations. Background technique [0002] The most common examples of approaches in the field of atomic scale modeling are density functional theory (DFT) and Hartree-Fock (HF) theory, where modeling is based on the need to be self-consistent Electronic structure calculations to determine the effective one-electron potential energy function. Many applications of DFT are to study how systems respond when external parameters change. In such studies, self-consistent calculations must b...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
CPCG06F17/5009G06F2217/16G06F2111/10G06F30/20
Inventor 杰里米·泰勒
Owner ATOMISTIX
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