Polarized atomic orbitals for self-consistent field electronic structure calculations

The Journal of Chemical Physics ◽

10.1063/1.475199 ◽

1997 ◽

Vol 107 (21) ◽

pp. 9085-9095 ◽

Author(s):

Michael S. Lee ◽

Martin Head-Gordon

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Atomic Orbitals ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Structure Calculations

Download Full-text

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

Download Full-text

Self-consistent field electronic structure calculations for compressed magnesium oxide

Solid State Communications ◽

10.1016/0038-1098(77)90300-3 ◽

1977 ◽

Vol 24 (7) ◽

pp. iv

Author(s):

DavidA. Liberman

Keyword(s):

Electronic Structure ◽

Magnesium Oxide ◽

Electronic Structure Calculations ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Structure Calculations

Download Full-text

Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations

Journal of Chemical Theory and Computation ◽

10.1021/ct3009683 ◽

2013 ◽

Vol 9 (2) ◽

pp. 1043-1051 ◽

Author(s):

Ernesto G. Birgin ◽

J. M. Martı́nez ◽

Leandro Martı́nez ◽

Gerd B. Rocha

Keyword(s):

Electronic Structure ◽

Gradient Method ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Projected Gradient Method ◽

Projected Gradient ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Structure Calculations

Download Full-text

Density-based Globally Convergent Trust-region Methods for Self-consistent Field Electronic Structure Calculations

Journal of Mathematical Chemistry ◽

10.1007/s10910-006-9058-0 ◽

2006 ◽

Vol 40 (4) ◽

pp. 349-377 ◽

Author(s):

Juliano B. Francisco ◽

José Mario Martínez ◽

Leandro Martínez

Keyword(s):

Electronic Structure ◽

Trust Region ◽

Electronic Structure Calculations ◽

Trust Region Methods ◽

Globally Convergent ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Structure Calculations

Download Full-text

Globally convergent trust-region methods for self-consistent field electronic structure calculations

The Journal of Chemical Physics ◽

10.1063/1.1814935 ◽

2004 ◽

Vol 121 (22) ◽

pp. 10863 ◽

Author(s):

Juliano B. Francisco ◽

José Mario Martı́nez ◽

Leandro Martı́nez

Keyword(s):

Electronic Structure ◽

Trust Region ◽

Electronic Structure Calculations ◽

Trust Region Methods ◽

Globally Convergent ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Structure Calculations

Download Full-text

Self-consistent field electronic structure calculations for compressed magnesium oxide

Journal of Physics and Chemistry of Solids ◽

10.1016/0022-3697(78)90052-5 ◽

1978 ◽

Vol 39 (3) ◽

pp. 255-257 ◽

Author(s):

David A. Liberman

Keyword(s):

Electronic Structure ◽

Magnesium Oxide ◽

Electronic Structure Calculations ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Structure Calculations

Download Full-text

The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations

Advances in Chemical Physics ◽

10.1002/9780470142943.ch7 ◽

2007 ◽

pp. 399-445 ◽

Author(s):

Björn O. Roos

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Field Method ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Structure Calculations

Download Full-text

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 ◽

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

Download Full-text

On the accuracy of the algebraic approximation in molecular electronic structure calculations. II. Comparison of diatomic molecule self-consistent field calculations using basis sets of elliptical functions with fully numerical Hartree-Fock studies

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/23/14/009 ◽

1990 ◽

Vol 23 (14) ◽

pp. 2205-2213 ◽

Author(s):

J W Thompson ◽

S Wilson

Keyword(s):

Electronic Structure Calculations ◽

Molecular Electronic ◽

Hartree Fock ◽

Consistent Field ◽

Algebraic Approximation ◽

Self Consistent ◽

Self Consistent Field ◽

Molecular Electronic Structure ◽

Structure Calculations

Download Full-text

Adaptive Regularized Self-Consistent Field Iteration with Exact Hessian for Electronic Structure Calculation

SIAM Journal on Scientific Computing ◽

10.1137/120894385 ◽

2013 ◽

Vol 35 (3) ◽

pp. A1299-A1324 ◽

Author(s):

Zaiwen Wen ◽

Andre Milzarek ◽

Michael Ulbrich ◽

Hongchao Zhang

Keyword(s):

Electronic Structure ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text