Literature DB >> 21197972

Nonlocal van der Waals density functional: the simpler the better.

Oleg A Vydrov1, Troy Van Voorhis.   

Abstract

We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors of a similar type. The functional has a tractable and robust analytic form that lends itself to efficient self-consistent implementation. When paired with an appropriate exchange functional, our nonlocal correlation model yields accurate interaction energies of weakly-bound complexes, not only near the energy minima but also far from equilibrium. Our model exhibits an outstanding precision at predicting equilibrium intermonomer separations in van der Waals complexes. It also gives accurate covalent bond lengths and atomization energies. Hence the functional proposed in this work is a computationally inexpensive electronic structure tool of broad applicability.

Year:  2010        PMID: 21197972     DOI: 10.1063/1.3521275

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


  56 in total

1.  Elastic properties of bulk and low-dimensional materials using Van der Waals density functional.

Authors:  Kamal Choudhary; Gowoon Cheon; Evan Reed; Francesca Tavazza
Journal:  Phys Rev B       Date:  2018       Impact factor: 4.036

2.  Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics.

Authors:  Ying Wang; Xinsheng Jin; Haoyu S Yu; Donald G Truhlar; Xiao He
Journal:  Proc Natl Acad Sci U S A       Date:  2017-07-24       Impact factor: 11.205

3.  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

4.  Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional.

Authors:  Narbe Mardirossian; Martin Head-Gordon
Journal:  J Chem Phys       Date:  2018-06-28       Impact factor: 3.488

5.  Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition error.

Authors:  Dipankar Roy; Mateusz Marianski; Neepa T Maitra; J J Dannenberg
Journal:  J Chem Phys       Date:  2012-10-07       Impact factor: 3.488

6.  Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects.

Authors:  Simuck F Yuk; Krishna Chaitanya Pitike; Serge M Nakhmanson; Markus Eisenbach; Ying Wai Li; Valentino R Cooper
Journal:  Sci Rep       Date:  2017-03-03       Impact factor: 4.379

7.  Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Compelexes.

Authors:  Hyunjun Ji; Yihan Shao; William A Goddard; Yousung Jung
Journal:  J Chem Theory Comput       Date:  2013-04-09       Impact factor: 6.006

8.  Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory.

Authors:  Ye Jin; Neil Qiang Su; Zehua Chen; Weitao Yang
Journal:  Faraday Discuss       Date:  2020-12-04       Impact factor: 4.008

9.  Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols.

Authors:  Florent Di Meo; Imene Bayach; Patrick Trouillas; Juan-Carlos Sancho-García
Journal:  J Mol Model       Date:  2015-10-26       Impact factor: 1.810

10.  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

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