Self-consistent finite-difference electronic structure calculations for large systems

Computational Materials Science ◽

10.1016/s0927-0256(00)00015-x ◽

2000 ◽

Vol 17 (2-4) ◽

pp. 160-163 ◽

Author(s):

S.P. Benham ◽

J.M. Thijssen ◽

J.E. Inglesfield

Keyword(s):

Electronic Structure ◽

Finite Difference ◽

Electronic Structure Calculations ◽

Self Consistent ◽

Large Systems ◽

Structure Calculations

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Self-consistent finite-difference electronic structure calculations

Computer Physics Communications ◽

10.1016/s0010-4655(00)00255-1 ◽

2001 ◽

Vol 136 (1-2) ◽

pp. 64-76 ◽

Author(s):

S.P. Benham ◽

J.M. Thijssen ◽

J.E. Inglesfield

Keyword(s):

Electronic Structure ◽

Finite Difference ◽

Electronic Structure Calculations ◽

Self Consistent ◽

Structure Calculations

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Simplifying the self-consistent procedure in crystal electronic-structure calculations

Journal of Structural Chemistry ◽

10.1007/bf00752079 ◽

1988 ◽

Vol 28 (5) ◽

pp. 810-810

Author(s):

R. A. �varestov ◽

V. A. Veryazov ◽

A. V. Leko

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

The Self ◽

Self Consistent ◽

Structure Calculations

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Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations

Physical Review B ◽

10.1103/physrevb.102.195138 ◽

2020 ◽

Vol 102 (19) ◽

Author(s):

Miriam Winkelmann ◽

Edoardo Di Napoli ◽

Daniel Wortmann ◽

Stefan Blügel

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Self Consistent ◽

Structure Calculations

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Finite Difference Schemes and Block Rayleigh Quotient Iteration for Electronic Structure Calculations on Composite Grids

Journal of Computational Physics ◽

10.1006/jcph.1998.6138 ◽

1999 ◽

Vol 149 (1) ◽

pp. 75-94 ◽

Author(s):

Jean-Luc Fattebert

Keyword(s):

Electronic Structure ◽

Finite Difference ◽

Electronic Structure Calculations ◽

Rayleigh Quotient ◽

Difference Schemes ◽

Finite Difference Schemes ◽

Composite Grids ◽

Rayleigh Quotient Iteration ◽

Structure Calculations

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A Second-Variational Prediction Operator for Fast Convergence in Self-Consistent Electronic-Structure Calculations

MATERIALS TRANSACTIONS ◽

10.2320/matertrans.45.1422 ◽

2004 ◽

Vol 45 (5) ◽

pp. 1422-1428 ◽

Author(s):

Akitaka Sawamura ◽

Masanori Kohyama

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Fast Convergence ◽

Self Consistent ◽

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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Wavelets in Self-Consistent Electronic Structure Calculations

Physical Review Letters ◽

10.1103/physrevlett.76.2650 ◽

1996 ◽

Vol 76 (15) ◽

pp. 2650-2653 ◽

Author(s):

Siqing Wei ◽

M. Y. Chou

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Self Consistent ◽

Structure Calculations

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Manifestations of Symmetry Breaking in Self-consistent Field Electronic Structure Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp0224665 ◽

2003 ◽

Vol 107 (43) ◽

pp. 9160-9167 ◽

Author(s):

Barry D. Dunietz ◽

Martin Head-Gordon

Keyword(s):

Electronic Structure ◽

Symmetry Breaking ◽

Electronic Structure Calculations ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Structure Calculations

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Self-consistent electronic-structure calculations of the (101¯0) surfaces of the wurtzite compounds ZnO and CdS

Physical Review B ◽

10.1103/physrevb.49.17092 ◽

1994 ◽

Vol 49 (24) ◽

pp. 17092-17101 ◽

Author(s):

Peter Schröer ◽

Peter Krüger ◽

Johannes Pollmann

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Self Consistent ◽

Structure Calculations

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Theory and method for accelerating the convergence of self-consistent electronic structure calculations

Journal of Computational Physics ◽

10.1016/0021-9991(80)90184-9 ◽

1980 ◽

Vol 36 (2) ◽

pp. 198-208 ◽

Author(s):

Luiz G. Ferreira

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Self Consistent ◽

Structure Calculations

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