Literature DB >> 30037266

Perspective: Multireference coupled cluster theories of dynamical electron correlation.

Francesco A Evangelista1.   

Abstract

Predicting the electronic structure and properties of molecular systems that display strong electron correlation effects continues to remain a fundamental theoretical challenge. This perspective discusses the recent progress and current challenges in multireference wave function methods for dynamical electron correlation, focusing on systematically improvable methods that go beyond the limitations of configuration interaction and perturbation theory.

Year:  2018        PMID: 30037266     DOI: 10.1063/1.5039496

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


  4 in total

1.  Machine Learning for Electronically Excited States of Molecules.

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

2.  Mobility of the Singly-Charged Lanthanide and Actinide Cations: Trends and Perspectives.

Authors:  Giorgio Visentin; Mustapha Laatiaoui; Larry A Viehland; Alexei A Buchachenko
Journal:  Front Chem       Date:  2020-05-25       Impact factor: 5.221

3.  Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications.

Authors:  László Gyevi-Nagy; Mihály Kállay; Péter R Nagy
Journal:  J Chem Theory Comput       Date:  2021-01-05       Impact factor: 6.006

4.  Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems.

Authors:  John A Keith; Valentin Vassilev-Galindo; Bingqing Cheng; Stefan Chmiela; Michael Gastegger; Klaus-Robert Müller; Alexandre Tkatchenko
Journal:  Chem Rev       Date:  2021-07-07       Impact factor: 60.622

  4 in total

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