Multi-reference weak pairs local configuration interaction: efficient calculations of bond breaking

Walter, Derek; Carter, Emily A.

doi:10.1016/s0009-2614(01)00966-6

Cited by 43 publications

(63 citation statements)

References 26 publications

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“…Numerous attempts to overcome this limitation have been made, e.g., the restricted active space (RAS) method, 1, 2 general multi-configuration (GMC) method, 3 generalized a) Electronic mail: kura@ims.ac.jp. valence bond (GVB) method, 4 and perfect pairing and other valence-bond, geminal type theories, [5][6][7][8][9][10] and very recently, graphically contracted function, [11][12][13] complete-graph tensor network states 14,15 and correlator product states. 16 Recently, a novel multireference approach based on the density matrix renormalization group (DMRG) algorithm for quantum chemistry has been vigorously developed by several groups.…”

Section: Introductionmentioning

confidence: 99%

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

Kurashige

Yanai

2011

The Journal of Chemical Physics

298

371

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We present a second-order perturbation theory based on a density matrix renormalization group self-consistent field (DMRG-SCF) reference function. The method reproduces the solution of the complete active space with second-order perturbation theory (CASPT2) when the DMRG reference function is represented by a sufficiently large number of renormalized many-body basis, thereby being named DMRG-CASPT2 method. The DMRG-SCF is able to describe non-dynamical correlation with large active space that is insurmountable to the conventional CASSCF method, while the second-order perturbation theory provides an efficient description of dynamical correlation effects. The capability of our implementation is demonstrated for an application to the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems that require best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets. The DMRG-CASPT2/cc-pwCV5Z calculations were performed with a large (3d double-shell) active space consisting of 28 orbitals. Our approach using large-size DMRG reference addressed the problems of why the dissociation energy is largely overestimated by CASPT2 with the small active space consisting of 12 orbitals (3d4s), and also is oversensitive to the choice of the zeroth-order Hamiltonian.

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Section: Introductionmentioning

confidence: 99%

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

Kurashige

Yanai

2011

The Journal of Chemical Physics

298

371

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“…The local electron correlation approximation was first employed by Pulay and Szabo [4][5][6][7][8] and is used in many different local CWs. [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24] Other methods have also emerged to remove nonlocal correlations by non-distance metrics. The pair natural orbital (PNO) method, for instance, removes nonlocal correlations by creating a small set of unique, local virtual orbitals for each pair of internal orbitals.…”

Section: Introductionmentioning

confidence: 99%

Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory

Krisiloff

Krauter

Ricci

et al. 2015

J. Chem. Theory Comput.

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To treat large molecules with accurate ab initio quantum chemistry, reduced scaling correlated wave function methods are now commonly employed. Optimization of these wave functions in practice requires some approximation of the two-electron integrals. Both Cholesky decomposition (CD) and density fitting (DF) are widely used approaches to approximate these integrals. Here, we compare CD and DF for use in local multireference singles and doubles configuration interaction (LMRSDCI). DF-LMRSDCI provides less accurate total energies than CD-LMRSDCI, but both methods are accurate for energy differences. However, DF-LMRSDCI is significantly less computationally expensive than CD-LMRSDCI on the molecules tested, suggesting that DF-LMRSDCI is an efficient, often sufficiently accurate alternative to our previously reported CD-LMRSDCI method.

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“…We assess herein the parallel efficiency of this new integral-direct implementation. Additionally, we discuss how augmenting the existing local approximations [9][10][11][12][13][14] with a Cauchy-Schwarz (CS) prescreening [15][16][17] of integrals on the molecular orbital level is used to reduce the scaling of our MRSDCI implementation.…”

Section: Introductionmentioning

confidence: 99%

Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization

Dieterich

Carter

2015

Computational and Theoretical Chemistry

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Multi-reference weak pairs local configuration interaction: efficient calculations of bond breaking

Cited by 43 publications

References 26 publications

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory

Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization

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