Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function (Q44730881)

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

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scholarly article

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Europe PubMed Central

5 December 2017

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

1 reference

Europe PubMed Central

5 December 2017

author name string

Masaaki Saitow

1

1 reference

Europe PubMed Central

5 December 2017

Yuki Kurashige

2

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Europe PubMed Central

5 December 2017

Takeshi Yanai

3

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Europe PubMed Central

5 December 2017

language of work or name

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publication date

1 July 2013

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Europe PubMed Central

5 December 2017

Journal of Chemical Physics

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Europe PubMed Central

5 December 2017

139

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Europe PubMed Central

5 December 2017

4

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Europe PubMed Central

5 December 2017

044118

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Europe PubMed Central

5 December 2017

On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods

1 reference

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Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B H 3 Molecule

1 reference

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21 January 2018

Coupled-cluster theory in quantum chemistry

1 reference

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Multiconfiguration self-consistent field and multireference configuration interaction methods and applications

1 reference

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Size extensive modification of local multireference configuration interaction

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Approximately size extensive local Multireference Singles and Doubles Configuration Interaction

1 reference

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The self‐consistent electron pairs method for multiconfiguration reference state functions

1 reference

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An efficient internally contracted multiconfiguration–reference configuration interaction method

1 reference

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An efficient method for the evaluation of coupling coefficients in configuration interaction calculations

1 reference

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A new internally contracted multi-reference configuration interaction method.

1 reference

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Molpro: a general-purpose quantum chemistry program package

1 reference

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Density-matrix algorithms for quantum renormalization groups.

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Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group.

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The radical character of the acenes: a density matrix renormalization group study

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Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters.

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On the spin and symmetry adaptation of the density matrix renormalization group method.

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21 January 2018

High-performance ab initio density matrix renormalization group method: applicability to large-scale multireference problems for metal compounds.

1 reference

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21 January 2018

The density matrix renormalization group in quantum chemistry

1 reference

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Spin-adapted density matrix renormalization group algorithms for quantum chemistry.

1 reference

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More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory.

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Obtaining the two-body density matrix in the density matrix renormalization group method.

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Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene.

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Canonical transformation theory from extended normal ordering.

1 reference

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Strongly contracted canonical transformation theory

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Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition.

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Analytical energy gradients for second-order multireference perturbation theory using density fitting.

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SF-[2]R12: a spin-adapted explicitly correlated method applicable to arbitrary electronic states

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21 January 2018

Cumulant decomposition of reduced density matrices, multireference normal ordering, and Wicks theorem: A spin-free approach.

1 reference

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Higher-order equation-of-motion coupled-cluster methods.

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A fully simultaneously optimizing genetic approach to the highly excited coupled-cluster factorization problem.

1 reference

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Explicitly correlated connected triple excitations in coupled-cluster theory.

1 reference

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Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations

1 reference

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21 January 2018

Equations of explicitly-correlated coupled-cluster methods.

1 reference

https://api.crossref.org/works/10.1063%2F1.4816627

21 January 2018

Higher-order explicitly correlated coupled-cluster methods.

1 reference

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21 January 2018

Configuration interaction calculations on the nitrogen molecule

1 reference

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21 January 2018

Variational configuration interaction methods and comparison with perturbation theory

1 reference

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Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems

1 reference

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21 January 2018

Direct determination of the quantum-mechanical density matrix using the density equation.

1 reference

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21 January 2018

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

1 reference

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21 January 2018

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

1 reference

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21 January 2018

Use of approximate integrals in ab initio theory. An application in MP2 energy calculations

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Density-functional thermochemistry. III. The role of exact exchange

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Quantum Monte Carlo for electronic excitations of free-base porphyrin.

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1 reference

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A spectroscopy oriented configuration interaction procedure

1 reference

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Entanglement Measures for Single- and Multireference Correlation Effects

1 reference

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Explicitly correlated combined coupled-cluster and perturbation methods

1 reference

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21 January 2018

Identifiers

10.1063/1.4816627

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Europe PubMed Central

5 December 2017

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https://api.fatcat.wiki/v0/release/yaq6lwv65rai5dde3svhguwsay

24 November 2022

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5 December 2017

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