PLANE-WAVE PSEUDOPOTENTIAL ELECTRONIC STRUCTURE CALCULATIONS ON PARALLEL SUPERCOMPUTERS

Topics in Computational Materials Science ◽

10.1142/9789812817006_0002 ◽

1998 ◽

pp. 61-95

Author(s):

J. S. NELSON ◽

S. J. PLIMPTON

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Parallel Supercomputers ◽

Structure Calculations

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Operator approach in the linearized augmented-plane-wave method: Efficient electronic-structure calculations including forces

Physical Review B ◽

10.1103/physrevb.45.1597 ◽

1992 ◽

Vol 45 (4) ◽

pp. 1597-1604 ◽

Author(s):

S. Goedecker ◽

K. Maschke

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Wave Method ◽

Operator Approach ◽

Augmented Plane Wave ◽

Plane Wave Method ◽

Augmented Plane Wave Method ◽

Linearized Augmented Plane Wave ◽

Structure Calculations

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Population analysis of plane-wave electronic structure calculations of bulk materials

Physical Review B ◽

10.1103/physrevb.54.16317 ◽

1996 ◽

Vol 54 (23) ◽

pp. 16317-16320 ◽

Author(s):

M. D. Segall ◽

R. Shah ◽

C. J. Pickard ◽

M. C. Payne

Keyword(s):

Electronic Structure ◽

Population Analysis ◽

Electronic Structure Calculations ◽

Bulk Materials ◽

Structure Calculations

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Self-consistent augmented-plane-wave electronic-structure calculations for theA15compoundsV3XandNb3X,X=Al,Ga,Si,Ge,andSn

Physical Review B ◽

10.1103/physrevb.18.6411 ◽

1978 ◽

Vol 18 (12) ◽

pp. 6411-6438 ◽

Author(s):

B. M. Klein ◽

L. L. Boyer ◽

D. A. Papaconstantopoulos ◽

L. F. Mattheiss

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Augmented Plane Wave ◽

Self Consistent ◽

Structure Calculations

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On the effectiveness of ultra-soft pseudopotentials in plane-wave based molecular electronic structure calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00478-3 ◽

1999 ◽

Vol 467 (1) ◽

pp. 79-83 ◽

Author(s):

Robert J Meier

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Structure Calculations

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Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals

Physical Review B ◽

10.1103/physrevb.77.205112 ◽

2008 ◽

Vol 77 (20) ◽

Author(s):

B. Amadon ◽

F. Lechermann ◽

A. Georges ◽

F. Jollet ◽

T. O. Wehling ◽

...

Keyword(s):

Field Theory ◽

Electronic Structure ◽

Mean Field Theory ◽

Electronic Structure Calculations ◽

Dynamical Mean Field Theory ◽

Structure Calculations

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Augmented Plane Wave Method: A Guide to Performing Electronic Structure Calculations

Physics Today ◽

10.1063/1.3034041 ◽

1967 ◽

Vol 20 (11) ◽

pp. 92-93 ◽

Author(s):

Terry Loucks ◽

John C. Slater

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Wave Method ◽

Augmented Plane Wave ◽

Plane Wave Method ◽

Augmented Plane Wave Method ◽

Structure Calculations

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Population analysis in plane wave electronic structure calculations

Molecular Physics ◽

10.1080/002689796173912 ◽

1996 ◽

Vol 89 (2) ◽

pp. 571-577 ◽

Author(s):

M. D. SEGALL ◽

C. J. PICKARD ◽

R. SHAH ◽

M. C. PAYNE

Keyword(s):

Electronic Structure ◽

Population Analysis ◽

Electronic Structure Calculations ◽

Structure Calculations

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Design and performance characterization of electronic structure calculations on massively parallel supercomputers: a case study of GPAW on the Blue Gene/P architecture

Concurrency and Computation Practice and Experience ◽

10.1002/cpe.3199 ◽

2013 ◽

Vol 27 (1) ◽

pp. 69-93

Author(s):

N.A. Romero ◽

C. Glinsvad ◽

A.H. Larsen ◽

J. Enkovaara ◽

S. Shende ◽

...

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Massively Parallel ◽

Performance Characterization ◽

And Performance ◽

Blue Gene ◽

Parallel Supercomputers ◽

Structure Calculations

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An efficient preconditioning scheme for plane-wave-based electronic structure calculations

Computational Materials Science ◽

10.1016/s0927-0256(98)00064-0 ◽

1999 ◽

Vol 14 (1-4) ◽

pp. 4-7 ◽

Author(s):

A. Sawamura ◽

M. Kohyama ◽

T. Keishi

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Structure Calculations

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Real-space and plane-wave hybrid method for electronic structure calculations for two-dimensional materials

Physical Review B ◽

10.1103/physrevb.95.165130 ◽

2017 ◽

Vol 95 (16) ◽

Author(s):

V. Nam Do ◽

H. Anh Le ◽

V. Thieu Vu

Keyword(s):

Electronic Structure ◽

Hybrid Method ◽

Electronic Structure Calculations ◽

Two Dimensional ◽

Two Dimensional Materials ◽

Structure Calculations

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