Trimethylenemethane. Comparison of Multiconfiguration Self-Consistent Field and Density Functional Methods for a Non-Kekulé Hydrocarbon

Christopher J. Cramer; Bradley A. Smith

doi:10.1021/jp953697x

Trimethylenemethane. Comparison of Multiconfiguration Self-Consistent Field and Density Functional Methods for a Non-Kekulé Hydrocarbon

The Journal of Physical Chemistry ◽

10.1021/jp953697x ◽

1996 ◽

Vol 100 (23) ◽

pp. 9664-9670 ◽

Cited By ~ 60

Author(s):

Christopher J. Cramer ◽

Bradley A. Smith

Keyword(s):

Density Functional ◽

Density Functional Methods ◽

Functional Methods ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Variational calculation with general density functional to solve the electronic Schrödinger equation directly for ground state: a recipe for self-consistent field solution

Journal of Theoretical and Applied Physics ◽

10.1186/2251-7235-7-61 ◽

2013 ◽

Vol 7 (1) ◽

pp. 61 ◽

Cited By ~ 1

Author(s):

Sandor Kristyan

Keyword(s):

Schrödinger Equation ◽

Ground State ◽

Schrodinger Equation ◽

Density Functional ◽

Variational Calculation ◽

Field Solution ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

The Exchange-only Self-consistent Field Procedure in the Local-Scaling Version of Density Functional Theory: Some Theoretical and Practical Considerations

Condensed Matter Theories ◽

10.1007/978-1-4615-2934-7_33 ◽

1993 ◽

pp. 373-383 ◽

Cited By ~ 4

Author(s):

Eugene S. Kryachko ◽

E. V. Ludeña ◽

R. Lopez-Boada ◽

J. Maldonado

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Local Scaling ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Assessment of density functional theory based ΔSCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular systems

The Journal of Chemical Physics ◽

10.1063/1.4887087 ◽

2014 ◽

Vol 141 (2) ◽

pp. 024112 ◽

Cited By ~ 30

Author(s):

Michael Filatov ◽

Miquel Huix-Rotllant

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Linear Response ◽

Density Functional ◽

Functional Theory ◽

Molecular Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Self-Consistent Density Functional Methods in Photoabsorption

Springer Proceedings in Physics - EXAFS and Near Edge Structure III ◽

10.1007/978-3-642-46522-2_3 ◽

1984 ◽

pp. 13-17

Author(s):

A. Zangwill

Keyword(s):

Density Functional ◽

Density Functional Methods ◽

Functional Methods ◽

Self Consistent

A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding

Journal of Chemical Theory and Computation ◽

10.1021/ct500115v ◽

2014 ◽

Vol 10 (6) ◽

pp. 2344-2354 ◽

Cited By ~ 10

Author(s):

Anthony Scemama ◽

Nicolas Renon ◽

Mathias Rapacioli

Keyword(s):

Density Functional ◽

Parallel Implementation ◽

Tight Binding ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Density Functional Theory versus Complete Active Space Self-Consistent Field Investigation of the Half-Metallic Character of Graphite-Like and Amorphous Carbon Nanoparticles

The Journal of Physical Chemistry A ◽

10.1021/jp502207n ◽

2014 ◽

Vol 118 (34) ◽

pp. 7052-7057 ◽

Cited By ~ 6

Author(s):

Oleksiy V. Khavryuchenko ◽

Volodymyr D. Khavryuchenko ◽

Gilles H. Peslherbe

Keyword(s):

Carbon Nanoparticles ◽

Density Functional ◽

Field Investigation ◽

Functional Theory ◽

Half Metallic ◽

Complete Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Theory Versus

Interrelation between density functional and self‐consistent‐field formulations for inhomogeneous polymer systems

The Journal of Chemical Physics ◽

10.1063/1.470255 ◽

1995 ◽

Vol 103 (8) ◽

pp. 3230-3239 ◽

Cited By ~ 30

Author(s):

Karl F. Freed

Keyword(s):

Density Functional ◽

Polymer Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

On the Convergence of the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory

SIAM Journal on Matrix Analysis and Applications ◽

10.1137/130911032 ◽

2014 ◽

Vol 35 (2) ◽

pp. 546-558 ◽

Cited By ~ 11

Author(s):

Xin Liu ◽

Xiao Wang ◽

Zaiwen Wen ◽

Yaxiang Yuan

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

The Self ◽

Functional Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Self-Consistent Field Theory and Density Functional Theory for Self-Organization in Polymeric Systems

Journal of the Physical Society of Japan ◽

10.1143/jpsj.78.041009 ◽

2009 ◽

Vol 78 (4) ◽

pp. 041009 ◽

Cited By ~ 4

Author(s):

Takashi Taniguchi

Keyword(s):

Field Theory ◽

Density Functional Theory ◽

Density Functional ◽

Self Organization ◽

Functional Theory ◽

Polymeric Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

A MinMax self-consistent-field approach for auxiliary density functional theory

The Journal of Chemical Physics ◽

10.1063/1.3080618 ◽

2009 ◽

Vol 130 (11) ◽

pp. 114106 ◽

Cited By ~ 45

Author(s):

Andreas M. Köster ◽

Jorge M. del Campo ◽

Florian Janetzko ◽

Bernardo Zuniga-Gutierrez

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Field Approach ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field