Literature DB >> 19792517

Accurate bulk properties from approximate many-body techniques.

Judith Harl1, Georg Kresse.   

Abstract

For ab initio electronic structure calculations, the random-phase approximation to the correlation energy is supposed to be a suitable complement to the exact exchange energy. We show that lattice constants, atomization energies of solids, and adsorption energies on metal surfaces evaluated using this approximation are in very good agreement with experiment. Since the method is fairly efficient and handles ionic, metallic, and van der Waals bonded systems equally well, it is a very promising choice to improve upon density functional theory calculations, without resorting to more demanding diffusion Monte Carlo or quantum chemical methods.

Entities:  

Year:  2009        PMID: 19792517     DOI: 10.1103/PhysRevLett.103.056401

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


  12 in total

1.  Accurate surface and adsorption energies from many-body perturbation theory.

Authors:  L Schimka; J Harl; A Stroppa; A Grüneis; M Marsman; F Mittendorfer; G Kresse
Journal:  Nat Mater       Date:  2010-07-25       Impact factor: 43.841

2.  Pulse-induced nonequilibrium dynamics of acetylene inside carbon nanotube studied by an ab initio approach.

Authors:  Yoshiyuki Miyamoto; Hong Zhang; Angel Rubio
Journal:  Proc Natl Acad Sci U S A       Date:  2012-05-21       Impact factor: 11.205

Review 3.  Metal-organic and covalent organic frameworks as single-site catalysts.

Authors:  S M J Rogge; A Bavykina; J Hajek; H Garcia; A I Olivos-Suarez; A Sepúlveda-Escribano; A Vimont; G Clet; P Bazin; F Kapteijn; M Daturi; E V Ramos-Fernandez; F X Llabrés I Xamena; V Van Speybroeck; J Gascon
Journal:  Chem Soc Rev       Date:  2017-06-06       Impact factor: 54.564

4.  Achieving Theory-Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling.

Authors:  Wenbo Xie; Jiayan Xu; Jianfu Chen; Haifeng Wang; P Hu
Journal:  Acc Chem Res       Date:  2022-04-20       Impact factor: 24.466

5.  Prediction of new thermodynamically stable aluminum oxides.

Authors:  Yue Liu; Artem R Oganov; Shengnan Wang; Qiang Zhu; Xiao Dong; Georg Kresse
Journal:  Sci Rep       Date:  2015-04-01       Impact factor: 4.379

6.  Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces.

Authors:  Pedro O Bedolla; Gregor Feldbauer; Michael Wolloch; Stefan J Eder; Nicole Dörr; Peter Mohn; Josef Redinger; András Vernes
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2014-07-24       Impact factor: 4.126

7.  Modelling the adsorption of short alkanes in protonated chabazite: The impact of dispersion forces and temperature.

Authors:  Florian Göltl; Jürgen Hafner
Journal:  Microporous Mesoporous Mater       Date:  2013-01-15       Impact factor: 5.455

8.  Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations.

Authors:  Philipp Geiger; Christoph Dellago; Markus Macher; Cesare Franchini; Georg Kresse; Jürgen Bernard; Josef N Stern; Thomas Loerting
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2014-04-30       Impact factor: 4.126

9.  Density Functional Investigation of the Adsorption of Isooctane, Ethanol, and Acetic Acid on a Water-Covered Fe(100) Surface.

Authors:  Pedro O Bedolla; Gregor Feldbauer; Michael Wolloch; Christoph Gruber; Stefan J Eder; Nicole Dörr; Peter Mohn; Josef Redinger; András Vernes
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2014-09-09       Impact factor: 4.126

10.  Negative-pressure polymorphs made by heterostructural alloying.

Authors:  Sebastian Siol; Aaron Holder; James Steffes; Laura T Schelhas; Kevin H Stone; Lauren Garten; John D Perkins; Philip A Parilla; Michael F Toney; Bryan D Huey; William Tumas; Stephan Lany; Andriy Zakutayev
Journal:  Sci Adv       Date:  2018-04-20       Impact factor: 14.136

View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.