Electronic state computing method, electronic state computing device, and recording medium

Patent metadata

Field	Value
Publication number	US-9262591-B2
Application number	US-200913061661-A
Country	US
Kind code	B2
Filing date	Aug 28, 2009
Priority date	Sep 1, 2008
Publication date	Feb 16, 2016
Grant date	Feb 16, 2016

Abstract

A method for computing an exact solution for an electronic state of a substance by performing a first principle calculation using a computer, the method is characterized in that evaluating a deviation of an approximate value obtained by local density approximation or generalized gradient approximation from the exact solution of the electronic state to be obtained using an energy functional determined by an electronic density, a space derivative for the electronic density and fluctuations of physical quantities; and computing the exact solution by solving an optimization problem being defined by the energy functional.

First claim

The invention claimed is:

1. A method for computing an exact solution for an electronic state of a crystal structure by performing a first principle calculation using a computer, the method comprising:
evaluating a deviation from the exact solution of the electronic state of the crystal structure to be obtained to an approximate value obtained by local density approximation or generalized gradient approximation using an energy functional determined by a density serving as an order parameter deciding the electronic state, space derivatives of the density and fluctuations of physical quantities; and
computing the exact solution, in a space being composed of a set including a plurality of groups as elements, each group being comprised of a model Hamiltonian decided when the energy functional is introduced and the order parameter deciding the electronic state, by
generating the elements, based on whether a distance between the elements meets a given convergence, comprising
computing a distance between the elements using the order parameter with respect to the elements included in the set,
if the distance between the groups meets the given convergence then generating the exact solution of the electron state of the crystal structure based on the elements and terminating, else
computing the approximate value regarding a functional derivative of the energy functional,
estimating an asymptotic direction toward the exact solution from approximate values of functional derivatives of the energy functional,
incrementing the order parameter of the respective model Hamiltonians of the groups, based at least in part on the estimated asymptotic direction, and
repeating the generating the elements.

2. The electronic state computing method according to claim 1 , wherein the space is a Banach space in which the accumulation point of the elements is included in the space and the space includes the exact solution.

3. The method of claim 1 wherein the deviation is a residual exchange-correlation energy functional.

4. A device for computing an exact solution for an electronic state of a crystal structure by performing a first principle calculation comprising:
means for evaluating a deviation from the exact solution of the electronic state of the crystal structure to be obtained to an approximate value obtained by local density approximation or generalized gradient approximation using an energy functional determined by a density serving as an order parameter deciding the electronic state, space derivatives of the density and fluctuations of physical quantities; and
means for computing the exact solution, in a space being composed of a set including a plurality of groups as elements, each group being comprised of a model Hamiltonian decided when the energy functional is introduced and the order parameter deciding the electronic state, by
generating the elements, based on whether a distance between the elements meets a given convergence, comprising
computing a distance between the elements using the order parameter with respect to the elements included in the set,
if the distance between the groups meets the given convergence then generating the exact solution of the electron state of the crystal structure based on the elements and terminating, else
computing the approximate value regarding a functional derivative of the energy functional,
estimating an asymptotic direction toward the exact solution from approximate values of functional derivatives of the energy functional,
incrementing the order parameter of the respective model Hamiltonians of the groups, based at least in part on the estimated asymptotic direction, and
repeating the generating the elements.

5. The device of claim 4 wherein the deviation is a residual exchange-correlation energy functional.

6. A device for computing an exact solution for an electronic state of a crystal structure by performing a first principle calculation comprising a processor performing operations of:
evaluating a deviation from the exact solution of the electronic state of the crystal structure to be obtained to an approximate value obtained by local density approximation or generalized gradient approximation using an energy functional determined by a density serving as an order parameter deciding the electronic state, space derivatives of the density and fluctuations of physical quantities; and
computing the exact solution, in a space being composed of a set including a plurality of groups as elements, each group being comprised of a model Hamiltonian decided when the energy functional is introduced and the order parameter deciding the electronic state, by
generating the elements, based on whether a distance between the elements meets a given convergence, comprising
computing a distance between the elements using the order parameter with respect to the elements included in the set,
if the distance between the groups meets the given convergence then generating the exact solution of the electron state of the crystal structure based on the elements and terminating, else
computing the approximate value regarding a functional derivative of the energy functional,
estimating an asymptotic direction toward the exact solution from approximate values of functional derivatives of the energy functional,
incrementing the order parameter of the respective model Hamiltonians of the groups, based at least in part on the estimated asymptotic direction, and
repeating the generating the elements.

7. The device of claim 6 wherein the deviation is a residual exchange-correlation energy functional.

8. A non-transitory computer-readable recording medium recording a computer program for causing a computer to compute an exact solution for an electronic state of a crystal structure by performing a first principle calculation, the computer program comprising:
causing the computer to evaluate a deviation from the exact solution of the electronic state of the crystal structure to be obtained to an approximate value obtained by local density approximation or generalized gradient approximation using an energy functional determined by a density serving as an order parameter deciding the electronic state, space derivatives of the density and fluctuations of physical quantities; and
causing the computer to compute the exact solution, in a space being composed of a set including a plurality of groups as elements, each group being comprised of a model Hamiltonian decided when the energy functional is introduced and the order parameter deciding the electronic state, by
generating the elements, based on whether a distance between the elements meets a given convergence, comprising
computing a distance between the elements using the order parameter with respect to the elements included in the set,
if the distance between the groups meets the given convergence then generating the exact solution of the electron state of the crystal structure based on the elements and terminating, else
computing the approximate value regarding a functional derivative of the energy functional,
estimating an asymptotic direction toward the exact solution from approximate values of functional derivatives of the energy functional,
incrementing the order parameter of the respective model Hamiltonians of the groups, based at least in part on the estimated asymptotic direction, and
repeating the generating the elements.

9. The non-transitory computer-readable recording medium of claim 8 wherein the deviation is a residual exchange-correlation energy functional.

Assignees

• Kusakabe Koichi
• Univ Osaka

Inventors

• Kusakabe Koichi

Classifications

• G06F17/13

  Differential equations (using digital differential analysers G06F7/64) · CPC title

• G16B15/00

  ICT specially adapted for analysing two-dimensional [2D] or three-dimensional [3D] molecular structures, e.g. structural or functional relations or structure alignment · CPC title

• G06F17/10

  Complex mathematical operations {(function generation by table look-up G06F1/03; evaluation of elementary functions by calculation G06F7/544)} · CPC title

• G16C10/00 Primary

  Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like · CPC title

• G06F2111/10

  Numerical modelling · CPC title