Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function

Ward Poelmans; Mario Van Raemdonck; Brecht Verstichel; Stijn De Baerdemacker; Alicia Torre; Luis Lain; Gustavo E. Massaccesi; Diego R. Alcoba; Patrick Bultinck; Dimitri Van Neck

doi:10.1021/acs.jctc.5b00378

Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00378 ◽

2015 ◽

Vol 11 (9) ◽

pp. 4064-4076 ◽

Cited By ~ 26

Author(s):

Ward Poelmans ◽

Mario Van Raemdonck ◽

Brecht Verstichel ◽

Stijn De Baerdemacker ◽

Alicia Torre ◽

...

Keyword(s):

Wave Function ◽

Density Matrix ◽

Configuration Interaction ◽

Second Order ◽

Variational Optimization

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Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function

The Journal of Chemical Physics ◽

10.1063/1.4816627 ◽

2013 ◽

Vol 139 (4) ◽

pp. 044118 ◽

Cited By ~ 77

Author(s):

Masaaki Saitow ◽

Yuki Kurashige ◽

Takeshi Yanai

Keyword(s):

Wave Function ◽

Renormalization Group ◽

Density Matrix ◽

Configuration Interaction ◽

Density Matrix Renormalization Group ◽

Interaction Theory ◽

Density Matrix Renormalization

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Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree–Fock Wave Function

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00576 ◽

2020 ◽

Vol 16 (11) ◽

pp. 7100-7108

Author(s):

Hung-Hsuan Lin ◽

Lorenzo Maschio ◽

Daniel Kats ◽

Denis Usvyat ◽

Thomas Heine

Keyword(s):

Wave Function ◽

Configuration Interaction ◽

Second Order ◽

Active Space ◽

Hartree Fock

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Incorporating dynamic correlation into the variational determination method of the second‐order reduced density matrix in the doubly occupied configuration interaction space

International Journal of Quantum Chemistry ◽

10.1002/qua.26256 ◽

2020 ◽

Vol 120 (15) ◽

Cited By ~ 3

Author(s):

Diego R. Alcoba ◽

Alicia Torre ◽

Luis Lain ◽

Ofelia B. Oña ◽

Elías Ríos ◽

...

Keyword(s):

Density Matrix ◽

Configuration Interaction ◽

Interaction Space ◽

Second Order ◽

Reduced Density Matrix ◽

Determination Method ◽

Dynamic Correlation ◽

Reduced Density

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Second-Order Orbital Optimization with Large Active Spaces Using Adaptive Sampling Configuration Interaction (ASCI) and Its Application to Molecular Geometry Optimization

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c01292 ◽

2021 ◽

Author(s):

Jae Woo Park

Keyword(s):

Configuration Interaction ◽

Adaptive Sampling ◽

Geometry Optimization ◽

Molecular Geometry ◽

Second Order ◽

Molecular Geometry Optimization ◽

Orbital Optimization

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Exact density matrix of the Gutzwiller wave function as the ground state of the inverse-square supersymmetrict−Jmodel

Physical Review B ◽

10.1103/physrevb.73.195116 ◽

2006 ◽

Vol 73 (19) ◽

Cited By ~ 1

Author(s):

Onuttom Narayan ◽

Yoshio Kuramoto

Keyword(s):

Wave Function ◽

Density Matrix ◽

Ground State ◽

Exact Density

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Valence universal exponential ansatz and the cluster structure of multireference configuration interaction wave function

The Journal of Chemical Physics ◽

10.1063/1.455919 ◽

1989 ◽

Vol 90 (5) ◽

pp. 2714-2731 ◽

Cited By ~ 197

Author(s):

Bogumil Jeziorski ◽

Josef Paldus

Keyword(s):

Wave Function ◽

Configuration Interaction ◽

Cluster Structure

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Wave function with second order correction and inflationary solutions in quantum cosmology

Pramana ◽

10.1007/bf02880865 ◽

1990 ◽

Vol 34 (5) ◽

pp. 403-414 ◽

Cited By ~ 6

Author(s):

Subenoy Chakraborty

Keyword(s):

Wave Function ◽

Quantum Cosmology ◽

Second Order ◽

Order Correction

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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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The calculation of second-order molecular properties at the configuration interaction level of accuracy

Chemical Physics ◽

10.1016/0301-0104(80)87043-1 ◽

1980 ◽

Vol 50 (2) ◽

pp. 255-263 ◽

Cited By ~ 32

Author(s):

G.T. Daborn ◽

W.I. Ferguson ◽

N.C. Handy

Keyword(s):

Configuration Interaction ◽

Second Order ◽

Molecular Properties

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VARIATIONAL RANDOM PHASE APPROXIMATION FOR THE ANHARMONIC OSCILLATOR

Modern Physics Letters A ◽

10.1142/s0217732391002852 ◽

1991 ◽

Vol 06 (26) ◽

pp. 2429-2435 ◽

Cited By ~ 14

Author(s):

J. DUKELSKY ◽

P. SCHUCK

Keyword(s):

Wave Function ◽

Density Matrix ◽

Ground State ◽

Random Phase Approximation ◽

Anharmonic Oscillator ◽

Random Phase ◽

Oscillator Model ◽

Phase Approximation ◽

Truncation Scheme

The recently derived Variational Random Phase Approximation is examined using the anharmonoic oscillator model. Special attention is paid to the ground state RPA wave function and the convergence of the proposed truncation scheme to obtain the diagonal density matrix.

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