Literature DB >> 19792562

Nonlocal van der Waals density functional made simple.

Oleg A Vydrov1, Troy Van Voorhis.   

Abstract

We derive a nonlocal correlation functional that adequately describes van der Waals interactions not only in the asymptotic long-range regime but also at short range. Unlike its precursor, developed by Langreth, Lundqvist, and co-workers, the new functional has a simple analytic form, finite for all interelectron separations, well behaved in the slowly varying density limit, and generalized to spin-polarized systems.

Year:  2009        PMID: 19792562     DOI: 10.1103/PhysRevLett.103.063004

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  5 in total

1.  First-principles calculations of hybrid inorganic-organic interfaces: from state-of-the-art to best practice.

Authors:  Oliver T Hofmann; Egbert Zojer; Lukas Hörmann; Andreas Jeindl; Reinhard J Maurer
Journal:  Phys Chem Chem Phys       Date:  2021-03-25       Impact factor: 3.676

2.  noloco: An efficient implementation of van der Waals density functionals based on a Monte-Carlo integration technique.

Authors:  Dmitrii Nabok; Peter Puschnig; Claudia Ambrosch-Draxl
Journal:  Comput Phys Commun       Date:  2011-08       Impact factor: 4.390

Review 3.  Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes.

Authors:  Joaquín Calbo; Juan Carlos Sancho-García; Enrique Ortí; Juan Aragó
Journal:  Molecules       Date:  2018-01-07       Impact factor: 4.411

4.  Open-Shell Variant of the London Dispersion-Corrected Hartree-Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies.

Authors:  Ahmet Altun; Frank Neese; Giovanni Bistoni
Journal:  J Chem Theory Comput       Date:  2022-02-15       Impact factor: 6.006

5.  Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.

Authors:  Martin A Blood-Forsythe; Thomas Markovich; Robert A DiStasio; Roberto Car; Alán Aspuru-Guzik
Journal:  Chem Sci       Date:  2015-10-27       Impact factor: 9.825

  5 in total

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