Literature DB >> 25978530

van der Waals forces in density functional theory: a review of the vdW-DF method.

Kristian Berland1, Valentino R Cooper, Kyuho Lee, Elsebeth Schröder, T Thonhauser, Per Hyldgaard, Bengt I Lundqvist.   

Abstract

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

Year:  2015        PMID: 25978530     DOI: 10.1088/0034-4885/78/6/066501

Source DB:  PubMed          Journal:  Rep Prog Phys        ISSN: 0034-4885


  43 in total

1.  Molecular Surface Functionalization of Carbon Materials via Radical-Induced Grafting of Terminal Alkenes.

Authors:  Yongqian Zhang; Ali A Tamijani; Megan E Taylor; Bo Zhi; Christy L Haynes; Sara E Mason; Robert J Hamers
Journal:  J Am Chem Soc       Date:  2019-05-09       Impact factor: 15.419

2.  The influence of isomer purity on trap states and performance of organic thin-film transistors.

Authors:  Peter J Diemer; Jacori Hayes; Evan Welchman; Rawad Hallani; Sujitra J Pookpanratana; Christina A Hacker; Curt A Richter; John E Anthony; Timo Thonhauser; Oana D Jurchescu
Journal:  Adv Funct Mater       Date:  2016-12-14       Impact factor: 18.808

3.  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

4.  Evidence of carbon-supported porphyrins pyrolyzed for the oxygen reduction reaction keeping integrity.

Authors:  Walter Orellana; César Zúñiga Loyola; José F Marco; Federico Tasca
Journal:  Sci Rep       Date:  2022-05-16       Impact factor: 4.996

5.  Turning Molecular Springs into Nano-Shock Absorbers: The Effect of Macroscopic Morphology and Crystal Size on the Dynamic Hysteresis of Water Intrusion-Extrusion into-from Hydrophobic Nanopores.

Authors:  Paweł Zajdel; David G Madden; Robin Babu; Marco Tortora; Diego Mirani; Nikolay Nikolaevich Tsyrin; Luis Bartolomé; Eder Amayuelas; David Fairen-Jimenez; Alexander Rowland Lowe; Mirosław Chorążewski; Juscelino B Leao; Craig M Brown; Markus Bleuel; Victor Stoudenets; Carlo Massimo Casciola; María Echeverría; Francisco Bonilla; Giulia Grancini; Simone Meloni; Yaroslav Grosu
Journal:  ACS Appl Mater Interfaces       Date:  2022-06-03       Impact factor: 10.383

6.  Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations.

Authors:  Ye Jin; Du Zhang; Zehua Chen; Neil Qiang Su; Weitao Yang
Journal:  J Phys Chem Lett       Date:  2017-09-18       Impact factor: 6.475

7.  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

8.  Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method.

Authors:  Dario Campisi; Thanja Lamberts; Nelson Y Dzade; Rocco Martinazzo; Inge Loes Ten Kate; Alexander G G M Tielens
Journal:  J Phys Chem A       Date:  2021-03-30       Impact factor: 2.781

9.  Two-dimensional graphene-HfS2 van der Waals heterostructure as electrode material for alkali-ion batteries.

Authors:  Gladys W King'ori; Cecil N M Ouma; Abhishek K Mishra; George O Amolo; Nicholas W Makau
Journal:  RSC Adv       Date:  2020-08-17       Impact factor: 4.036

10.  Substantial Variations in the Optical Absorption and Reflectivity of Graphene When the Concentrations of Vacancies and Doping with Fluorine, Nitrogen, and Oxygen Change.

Authors:  Ali Fransuani Jiménez-González; Juan Manuel Ramírez-de-Arellano; Luis Fernando Magaña
Journal:  Int J Mol Sci       Date:  2021-06-25       Impact factor: 5.923

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