Literature DB >> 27131108

New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation.

Stefan Knecht1, Erik Donovan Hedegård2, Sebastian Keller2, Arseny Kovyrshin2, Yingjin Ma2, Andrea Muolo2, Christopher J Stein2, Markus Reiher3.   

Abstract

Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our new computational toolbox which implements the quantum chemical density matrix renormalization group in a second-generation algorithm. We present an overview of the different components of this toolbox.

Year:  2016        PMID： 27131108     DOI： 10.2533/chimia.2016.244

Source DB:  PubMed          Journal:  Chimia (Aarau)        ISSN： 0009-4293            Impact factor:   1.509


  8 in total

1.  Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors:  Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal:  Chem Rev       Date:  2018-10-30       Impact factor: 60.622

2.  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

Review 3.  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

4.  Multiconfigurational Effects in Theoretical Resonance Raman Spectra.

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

5.  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

6.  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

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

北京卡尤迪生物科技股份有限公司 © 2022-2023.