Literature DB >> 20441264

Implementation and assessment of a simple nonlocal van der Waals density functional.

Oleg A Vydrov1, Troy Van Voorhis.   

Abstract

Recently we developed a nonlocal van der Waals density functional (VV09) that has a simple and well-behaved analytic form. In this article, we report a self-consistent implementation of VV09 with an atom-centered basis set. We compute binding energies for a diverse benchmark set and find that VV09 performs well in combination with Hartree-Fock exchange. We compare VV09 with its precursor, discuss likely sources of inaccuracies in both models, and identify some aspects of the methodology where further refinements are desirable.

Year:  2010        PMID: 20441264     DOI: 10.1063/1.3398840

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


  6 in total

1.  Aromatic interactions as control elements in stereoselective organic reactions.

Authors:  Elizabeth H Krenske; K N Houk
Journal:  Acc Chem Res       Date:  2012-07-24       Impact factor: 22.384

2.  Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units.

Authors:  Christine M Isborn; Nathan Luehr; Ivan S Ufimtsev; Todd J Martínez
Journal:  J Chem Theory Comput       Date:  2011-05-12       Impact factor: 6.006

3.  First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors.

Authors:  Evgenii O Fetisov; I-Feng William Kuo; Chris Knight; Joost VandeVondele; Troy Van Voorhis; J Ilja Siepmann
Journal:  ACS Cent Sci       Date:  2016-06-13       Impact factor: 14.553

4.  Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals.

Authors:  Luis Ruiz Pestana; Narbe Mardirossian; Martin Head-Gordon; Teresa Head-Gordon
Journal:  Chem Sci       Date:  2017-02-27       Impact factor: 9.825

5.  The Adsorption of Small Molecules on the Copper Paddle-Wheel: Influence of the Multi-Reference Ground State.

Authors:  Marjan Krstić; Karin Fink; Dmitry I Sharapa
Journal:  Molecules       Date:  2022-01-28       Impact factor: 4.411

6.  An Overview of Self-Consistent Field Calculations Within Finite Basis Sets.

Authors:  Susi Lehtola; Frank Blockhuys; Christian Van Alsenoy
Journal:  Molecules       Date:  2020-03-08       Impact factor: 4.411

  6 in total

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