Literature DB >> 27059556

Spin-adapted matrix product states and operators.

Sebastian Keller1, Markus Reiher1.   

Abstract

Matrix product states (MPSs) and matrix product operators (MPOs) allow an alternative formulation of the density matrix renormalization group algorithm introduced by White. Here, we describe how non-abelian spin symmetry can be exploited in MPSs and MPOs by virtue of the Wigner-Eckart theorem at the example of the spin-adapted quantum chemical Hamiltonian operator.

Year:  2016        PMID: 27059556     DOI: 10.1063/1.4944921

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  8 in total

1.  Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis.

Authors:  Benjamin Helmich-Paris; Stefan Knecht
Journal:  J Chem Phys       Date:  2017-06-14       Impact factor: 3.488

2.  Multiconfigurational Effects in Theoretical Resonance Raman Spectra.

Authors:  Yingjin Ma; Stefan Knecht; Markus Reiher
Journal:  Chemphyschem       Date:  2017-01-16       Impact factor: 3.102

3.  Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group.

Authors:  Leon Freitag; Stefan Knecht; Celestino Angeli; Markus Reiher
Journal:  J Chem Theory Comput       Date:  2017-02-02       Impact factor: 6.006

4.  Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet-triplet gaps in polyacenes and polyacetylenes.

Authors:  Prachi Sharma; Varinia Bernales; Stefan Knecht; Donald G Truhlar; Laura Gagliardi
Journal:  Chem Sci       Date:  2018-11-26       Impact factor: 9.825

5.  Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer.

Authors:  Fabian M Faulstich; Mihály Máté; Andre Laestadius; Mihály András Csirik; Libor Veis; Andrej Antalik; Jiří Brabec; Reinhold Schneider; Jiří Pittner; Simen Kvaal; Örs Legeza
Journal:  J Chem Theory Comput       Date:  2019-03-13       Impact factor: 6.006

6.  The Apparently Unreactive Substrate Facilitates the Electron Transfer for Dioxygen Activation in Rieske Dioxygenases.

Authors:  Katja-Sophia Csizi; Lina Eckert; Christoph Brunken; Thomas B Hofstetter; Markus Reiher
Journal:  Chemistry       Date:  2022-02-25       Impact factor: 5.020

7.  Origin of the different reactivity of the high-valent coinage-metal complexes [RCuiii Me3 ]- and [RAgiii Me3 ]- (R=allyl).

Authors:  Thomas Auth; Christopher J Stein; Richard A J O'Hair; Konrad Koszinowski
Journal:  Chemistry       Date:  2022-01-07       Impact factor: 5.020

8.  Investigation of the Electronic Structure and Optical Spectra of Uranium (IV), (V), and (VI) Complexes Using Multiconfigurational Methods.

Authors:  Michael Godsall; Nicholas F Chilton
Journal:  J Phys Chem A       Date:  2022-09-06       Impact factor: 2.944

  8 in total

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