Literature DB >> 26071702

Density matrix renormalization group with efficient dynamical electron correlation through range separation.

Erik Donovan Hedegård1, Stefan Knecht1, Jesper Skau Kielberg2, Hans Jørgen Aagaard Jensen2, Markus Reiher1.   

Abstract

We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.

Year:  2015        PMID： 26071702     DOI： 10.1063/1.4922295

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


  4 in total

1.  Elucidating reaction mechanisms on quantum computers.

Authors:  Markus Reiher; Nathan Wiebe; Krysta M Svore; Dave Wecker; Matthias Troyer
Journal:  Proc Natl Acad Sci U S A       Date:  2017-07-03       Impact factor: 11.205

Review 2.  Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory.

Authors:  Chen Zhou; Matthew R Hermes; Dihua Wu; Jie J Bao; Riddhish Pandharkar; Daniel S King; Dayou Zhang; Thais R Scott; Aleksandr O Lykhin; Laura Gagliardi; Donald G Truhlar
Journal:  Chem Sci       Date:  2022-06-07       Impact factor: 9.969

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
  4 in total

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