Efficient solution of Poisson’s equation in linear combination of atomic orbitals calculations of crystal electronic structure

Peter J. Feibelman

doi:10.1103/physrevb.33.719

Efficient solution of Poisson’s equation in linear combination of atomic orbitals calculations of crystal electronic structure

Physical Review B ◽

10.1103/physrevb.33.719 ◽

1986 ◽

Vol 33 (2) ◽

pp. 719-725 ◽

Cited By ~ 24

Author(s):

Peter J. Feibelman

Keyword(s):

Electronic Structure ◽

Linear Combination ◽

Efficient Solution ◽

Poisson’S Equation ◽

Poisson's Equation ◽

Atomic Orbitals

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Efficient solution of Poisson’s equation in linear combination of atomic orbitals (LCAO) electronic structure calculations

The Journal of Chemical Physics ◽

10.1063/1.447587 ◽

1984 ◽

Vol 81 (12) ◽

pp. 5864-5872 ◽

Cited By ~ 21

Author(s):

Peter J. Feibelman

Keyword(s):

Electronic Structure ◽

Linear Combination ◽

Efficient Solution ◽

Electronic Structure Calculations ◽

Poisson’S Equation ◽

Poisson's Equation ◽

Atomic Orbitals ◽

Structure Calculations

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Efficient electronic structure calculations for systems of one-dimensional periodicity with the restricted Hartree-Fock-linear combination of atomic orbitals method implemented in Fourier space

Theoretical Chemistry Accounts ◽

10.1007/s002140000151 ◽

2000 ◽

Vol 104 (5) ◽

pp. 350-357 ◽

Cited By ~ 19

Author(s):

I. Flamant ◽

J. G. Fripiat ◽

J. Delhalle ◽

Frank E. Harris

Keyword(s):

Electronic Structure ◽

Linear Combination ◽

Electronic Structure Calculations ◽

Fourier Space ◽

One Dimensional ◽

Atomic Orbitals ◽

Hartree Fock ◽

Structure Calculations

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Electronic structure of a hydrogen impurity in nickel with the use of the linear combination of atomic orbitals method

Physical Review B ◽

10.1103/physrevb.26.4378 ◽

1982 ◽

Vol 26 (8) ◽

pp. 4378-4388 ◽

Cited By ~ 11

Author(s):

P. G. Rudolf ◽

R. C. Chaney

Keyword(s):

Electronic Structure ◽

Linear Combination ◽

Hydrogen Impurity ◽

Atomic Orbitals

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Linear-combination-of-atomic-orbitals, self-consistent-field method for the determination of the electronic structure of deep levels in semiconductors

Physical Review B ◽

10.1103/physrevb.19.5265 ◽

1979 ◽

Vol 19 (10) ◽

pp. 5265-5276 ◽

Cited By ~ 29

Author(s):

M. Astier ◽

N. Pottier ◽

J. C. Bourgoin

Keyword(s):

Electronic Structure ◽

Linear Combination ◽

Field Method ◽

Deep Levels ◽

Atomic Orbitals ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Self-consistent numerical-basis-set linear-combination-of-atomic-orbitals investigation of the electronic structure and properties of TiS2

Physical Review B ◽

10.1103/physrevb.16.906 ◽

1977 ◽

Vol 16 (2) ◽

pp. 906-924 ◽

Cited By ~ 161

Author(s):

Alex Zunger ◽

A. J. Freeman

Keyword(s):

Electronic Structure ◽

Linear Combination ◽

Basis Set ◽

Structure And Properties ◽

Atomic Orbitals ◽

Self Consistent

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Electronic structure of thin films by the self-consistent numerical-basis-set linear combination of atomic orbitals method: Ni(001)

Physical Review B ◽

10.1103/physrevb.19.793 ◽

1979 ◽

Vol 19 (2) ◽

pp. 793-805 ◽

Cited By ~ 99

Author(s):

C. S. Wang ◽

A. J. Freeman

Keyword(s):

Thin Films ◽

Electronic Structure ◽

Linear Combination ◽

The Self ◽

Basis Set ◽

Atomic Orbitals ◽

Self Consistent

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Electronic structure of cerium hydrides: Augmented-plane-wave linear-combination-of-atomic-orbitals energy bands

Physical Review B ◽

10.1103/physrevb.22.3573 ◽

1980 ◽

Vol 22 (8) ◽

pp. 3573-3582 ◽

Cited By ~ 64

Author(s):

A. Fujimori ◽

F. Minami ◽

N. Tsuda

Keyword(s):

Electronic Structure ◽

Plane Wave ◽

Linear Combination ◽

Energy Bands ◽

Augmented Plane Wave ◽

Atomic Orbitals

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Efficient solution of Poisson’s equation with free boundary conditions

The Journal of Chemical Physics ◽

10.1063/1.2335442 ◽

2006 ◽

Vol 125 (7) ◽

pp. 074105 ◽

Cited By ~ 146

Author(s):

Luigi Genovese ◽

Thierry Deutsch ◽

Alexey Neelov ◽

Stefan Goedecker ◽

Gregory Beylkin

Keyword(s):

Free Boundary ◽

Boundary Conditions ◽

Efficient Solution ◽

Poisson’S Equation ◽

Poisson's Equation ◽

Free Boundary Conditions

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Linear Combination of Atomic Orbitals Model for the Electronic Structure ofH2on the W(001) Surface

Physical Review Letters ◽

10.1103/physrevlett.37.1494 ◽

1976 ◽

Vol 37 (22) ◽

pp. 1494-1497 ◽

Cited By ~ 57

Author(s):

N. V. Smith ◽

L. F. Mattheiss

Keyword(s):

Electronic Structure ◽

Linear Combination ◽

Atomic Orbitals

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Pulay-type formula for surface stress in a local-density-functional, linear combination of atomic orbitals, electronic-structure calculation

Physical Review B ◽

10.1103/physrevb.44.3916 ◽

1991 ◽

Vol 44 (8) ◽

pp. 3916-3925 ◽

Cited By ~ 28

Author(s):

Peter J. Feibelman

Keyword(s):

Electronic Structure ◽

Linear Combination ◽

Surface Stress ◽

Density Functional ◽

Local Density ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Atomic Orbitals ◽

Type Formula ◽

Local Density Functional

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