CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

Daniel S. Levine; Diptarka Hait; Norm M. Tubman; Susi Lehtola; K. Birgitta Whaley; Martin Head-Gordon

doi:10.1021/acs.jctc.9b01255

CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b01255 ◽

2020 ◽

Vol 16 (4) ◽

pp. 2340-2354 ◽

Cited By ~ 8

Author(s):

Daniel S. Levine ◽

Diptarka Hait ◽

Norm M. Tubman ◽

Susi Lehtola ◽

K. Birgitta Whaley ◽

...

Keyword(s):

Configuration Interaction ◽

Adaptive Sampling ◽

Interaction Method ◽

Configuration Interaction Method

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Dynamical mean field theory simulations with the adaptive sampling configuration interaction method

Physical Review B ◽

10.1103/physrevb.100.125165 ◽

2019 ◽

Vol 100 (12) ◽

Cited By ~ 6

Author(s):

Carlos Mejuto-Zaera ◽

Norm M. Tubman ◽

K. Birgitta Whaley

Keyword(s):

Field Theory ◽

Configuration Interaction ◽

Adaptive Sampling ◽

Mean Field Theory ◽

Mean Field ◽

Dynamical Mean Field Theory ◽

Interaction Method ◽

Configuration Interaction Method

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Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H2 Desorption from and CH4 Dissociation on Cu(111)

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00341 ◽

2020 ◽

Vol 16 (11) ◽

pp. 7078-7088

Author(s):

Qing Zhao ◽

Xing Zhang ◽

John Mark P. Martirez ◽

Emily A. Carter

Keyword(s):

Configuration Interaction ◽

Adaptive Sampling ◽

Surface Reactions ◽

Interaction Method ◽

Configuration Interaction Method

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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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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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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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