(Q51035393)

27 March 2018

title

Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states (English)

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Sandeep Sharma

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Garnet Kin-Lic Chan

series ordinal

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language of work or name

English

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publication date

1 September 2014

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Journal of Chemical Physics

published in

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volume

141

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issue

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page(s)

111101

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The Density Matrix Renormalization Group in Quantum Chemistry

cites work

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

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Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II.

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Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics

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An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo.

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Fermion Monte Carlo without fixed nodes: a game of life, death, and annihilation in Slater determinant space

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Post-modern valence bond theory for strongly correlated electron spins

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

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Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer

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

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Variational formulation of perturbative explicitly-correlated coupled-cluster methods

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Explicitly correlated R12/F12 methods for electronic structure

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Introduction of n-electron valence states for multireference perturbation theory

21 January 2018

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Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies

21 January 2018

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Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran

21 January 2018

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Spin-adapted density matrix renormalization group algorithms for quantum chemistry

21 January 2018

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An algorithm for large scale density matrix renormalization group calculations

21 January 2018

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

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Molpro: a general-purpose quantum chemistry program package

21 January 2018

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A practical introduction to tensor networks: Matrix product states and projected entangled pair states

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.4895977

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