Literature DB >> 32007028

The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges.

Alberto Baiardi1, Markus Reiher1.   

Abstract

In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very different from that of traditional electronic structure approaches. The development of the quantum chemical DMRG has been remarkably fast: it has already become one of the reference approaches for large-scale multiconfigurational calculations. This perspective discusses the major features of DMRG, highlighting its strengths and weaknesses also in comparison with other novel approaches. The method is presented following its historical development, starting from its original formulation up to its most recent applications. Possible routes to recover dynamical correlation are discussed in detail. Emerging new fields of applications of DMRG are explored, such as its time-dependent formulation and the application to vibrational spectroscopy.

Year:  2020        PMID: 32007028     DOI: 10.1063/1.5129672

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


  9 in total

1.  Improvement of d-d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds.

Authors:  Stepan Stepanovic; Rui Lai; Marcus Elstner; Maja Gruden; Pablo Garcia-Fernandez; Qiang Cui
Journal:  Phys Chem Chem Phys       Date:  2020-12-07       Impact factor: 3.676

2.  Machine Learning for Electronically Excited States of Molecules.

Authors:  Julia Westermayr; Philipp Marquetand
Journal:  Chem Rev       Date:  2020-11-19       Impact factor: 60.622

3.  Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet-Triplet Gaps of Biradicals.

Authors:  Daria Drwal; Pavel Beran; Michał Hapka; Marcin Modrzejewski; Adam Sokół; Libor Veis; Katarzyna Pernal
Journal:  J Phys Chem Lett       Date:  2022-05-17       Impact factor: 6.888

4.  Stochastic Generalized Active Space Self-Consistent Field: Theory and Application.

Authors:  Oskar Weser; Kai Guther; Khaldoon Ghanem; Giovanni Li Manni
Journal:  J Chem Theory Comput       Date:  2021-12-13       Impact factor: 6.006

5.  Simplified State Interaction for Matrix Product State Wave Functions.

Authors:  Leon Freitag; Alberto Baiardi; Stefan Knecht; Leticia González
Journal:  J Chem Theory Comput       Date:  2021-12-03       Impact factor: 6.006

6.  Stochastic Adaptive Single-Site Time-Dependent Variational Principle.

Authors:  Yihe Xu; Zhaoxuan Xie; Xiaoyu Xie; Ulrich Schollwöck; Haibo Ma
Journal:  JACS Au       Date:  2022-01-18

7.  Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis.

Authors:  Miguel Steiner; Markus Reiher
Journal:  Top Catal       Date:  2022-01-13       Impact factor: 2.910

8.  A Density Matrix Renormalization Group Study of the Low-Lying Excited States of a Molybdenum Carbonyl-Nitrosyl Complex.

Authors:  Leon Freitag; Leopold Lindenbauer; Markus Oppel; Leticia González
Journal:  Chemphyschem       Date:  2021-10-12       Impact factor: 3.520

9.  The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry.

Authors:  Ivana Miháliková; Matej Pivoluska; Martin Plesch; Martin Friák; Daniel Nagaj; Mojmír Šob
Journal:  Nanomaterials (Basel)       Date:  2022-01-14       Impact factor: 5.076

  9 in total

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