Efficient real-space configuration-interaction method for the simulation of multielectron mixed quantum and classical nonadiabatic molecular dynamics in the condensed phase

Ross E. Larsen; Benjamin J. Schwartz

doi:10.1063/1.1610438

Efficient real-space configuration-interaction method for the simulation of multielectron mixed quantum and classical nonadiabatic molecular dynamics in the condensed phase

The Journal of Chemical Physics ◽

10.1063/1.1610438 ◽

2003 ◽

Vol 119 (15) ◽

pp. 7672-7684 ◽

Cited By ~ 8

Author(s):

Ross E. Larsen ◽

Benjamin J. Schwartz

Keyword(s):

Molecular Dynamics ◽

Condensed Phase ◽

Configuration Interaction ◽

Real Space ◽

Interaction Method ◽

Configuration Interaction Method ◽

Nonadiabatic Molecular Dynamics

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Real space Hartree-Fock configuration interaction method for complex lateral quantum dot molecules

The Journal of Chemical Physics ◽

10.1063/1.2219447 ◽

2006 ◽

Vol 125 (3) ◽

pp. 034707 ◽

Cited By ~ 11

Author(s):

Ramin M. Abolfath ◽

Pawel Hawrylak

Keyword(s):

Quantum Dot ◽

Configuration Interaction ◽

Real Space ◽

Interaction Method ◽

Configuration Interaction Method ◽

Hartree Fock ◽

Quantum Dot Molecules

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Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00958 ◽

2017 ◽

Vol 14 (1) ◽

pp. 339-350 ◽

Cited By ~ 29

Author(s):

Daniel Hollas ◽

Lukáš Šištík ◽

Edward G. Hohenstein ◽

Todd J. Martínez ◽

Petr Slavíček

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Orbital ◽

Configuration Interaction ◽

Ab Initio Molecular Dynamics ◽

Interaction Method ◽

Configuration Interaction Method ◽

Complete Active Space ◽

Active Space

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High-eﬃciency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the conﬁguration interaction method

Mathematical Modelling and Geometry ◽

10.26456/mmg/2016-423 ◽

2016 ◽

Vol 4 (2) ◽

Author(s):

A.V. Mitin

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

High Efficiency ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

Hartree Fock ◽

The Density Functional Theory

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Erratum: “Electronic structure of CeO studied by a four-component relativistic configuration interaction method” [J. Chem. Phys. 138, 224310 (2013)]

The Journal of Chemical Physics ◽

10.1063/1.4870265 ◽

2014 ◽

Vol 140 (12) ◽

pp. 129904 ◽

Cited By ~ 1

Author(s):

Hiroko Moriyama ◽

Hiroshi Tatewaki ◽

Shigeyoshi Yamamoto

Keyword(s):

Electronic Structure ◽

Configuration Interaction ◽

Chem Phys ◽

Interaction Method ◽

Configuration Interaction Method ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction

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Fast convergence in the configuration interaction method

Molecular Physics ◽

10.1080/00268977500100771 ◽

1975 ◽

Vol 29 (3) ◽

pp. 885-889 ◽

Cited By ~ 1

Author(s):

D.D. Pruthi

Keyword(s):

Configuration Interaction ◽

Fast Convergence ◽

Interaction Method ◽

Configuration Interaction Method

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Valence ionization spectra of group six metal hexacarbonyls studied by the symmetry-adapted cluster-configuration interaction method

The Journal of Chemical Physics ◽

10.1063/1.3257963 ◽

2009 ◽

Vol 131 (17) ◽

pp. 174303 ◽

Cited By ~ 11

Author(s):

Ryoichi Fukuda ◽

Seigo Hayaki ◽

Hiroshi Nakatsuji

Keyword(s):

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method ◽

Cluster Configuration ◽

Metal Hexacarbonyls

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Electron Correlation in Small Molecules and the Configuration Interaction Method

Supercomputational Science ◽

10.1007/978-1-4684-5820-6_17 ◽

1990 ◽

pp. 211-233 ◽

Cited By ~ 1

Author(s):

Peter J. Knowles

Keyword(s):

Small Molecules ◽

Configuration Interaction ◽

Electron Correlation ◽

Interaction Method ◽

Configuration Interaction Method

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Structure of the exact wave function. II. Iterative configuration interaction method

The Journal of Chemical Physics ◽

10.1063/1.1383032 ◽

2001 ◽

Vol 115 (5) ◽

pp. 2000-2006 ◽

Cited By ~ 53

Author(s):

Hiroshi Nakatsuji ◽

Ernest R. Davidson

Keyword(s):

Wave Function ◽

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method ◽

Exact Wave Function

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Electronic spectra of EuF studied by a four-component relativistic configuration interaction method

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1230-y ◽

2012 ◽

Vol 131 (5) ◽

Cited By ~ 6

Author(s):

Shigeyoshi Yamamoto ◽

Hiroshi Tatewaki ◽

Hiroko Moriyama

Keyword(s):

Configuration Interaction ◽

Electronic Spectra ◽

Interaction Method ◽

Configuration Interaction Method ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction

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Configuration interaction method: the past and future perspectives

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(91)89005-l ◽

1991 ◽

Vol 234 ◽

pp. 27-49 ◽

Cited By ~ 9

Author(s):

Włodzisław Duch

Keyword(s):

Configuration Interaction ◽

Future Perspectives ◽

Interaction Method ◽

Configuration Interaction Method ◽

The Past

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