Literature DB >> 9936207

Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues.

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Abstract

Year:  1985        PMID： 9936207     DOI： 10.1103/physrevb.31.3231

Source DB:  PubMed          Journal:  Phys Rev B Condens Matter        ISSN： 0163-1829


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  17 in total

1.  Introducing "UCA-FUKUI" software: reactivity-index calculations.

Authors:  Jesús Sánchez-Márquez; David Zorrilla; Antonio Sánchez-Coronilla; Desireé M de los Santos; Javier Navas; Concha Fernández-Lorenzo; Rodrigo Alcántara; Joaquín Martín-Calleja
Journal:  J Mol Model       Date:  2014-10-23       Impact factor: 1.810

2.  An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation.

Authors:  Tonatiuh Rangel; Samia M Hamed; Fabien Bruneval; Jeffrey B Neaton
Journal:  J Chem Phys       Date:  2017-05-21       Impact factor: 3.488

3.  The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials.

Authors:  Paul W Ayers
Journal:  J Mol Model       Date:  2012-10-20       Impact factor: 1.810

4.  Band gaps of crystalline solids from Wannier-localization-based optimal tuning of a screened range-separated hybrid functional.

Authors:  Dahvyd Wing; Guy Ohad; Jonah B Haber; Marina R Filip; Stephen E Gant; Jeffrey B Neaton; Leeor Kronik
Journal:  Proc Natl Acad Sci U S A       Date:  2021-08-24       Impact factor: 11.205

5.  Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms.

Authors:  S Vacondio; D Varsano; A Ruini; A Ferretti
Journal:  J Chem Theory Comput       Date:  2022-05-13       Impact factor: 6.578

6.  Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory.

Authors:  David A Egger; Zhen-Fei Liu; Jeffrey B Neaton; Leeor Kronik
Journal:  Nano Lett       Date:  2015-03-09       Impact factor: 11.189

7.  Exact exchange-correlation potential of an ionic Hubbard model with a free surface.

Authors:  V Brosco; Z-J Ying; J Lorenzana
Journal:  Sci Rep       Date:  2013       Impact factor: 4.379

8.  Hole Polaron Migration in Bulk Phases of TiO2 Using Hybrid Density Functional Theory.

Authors:  John J Carey; James A Quirk; Keith P McKenna
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2021-05-27       Impact factor: 4.126

9.  Assessment of Quantum Mechanical Methods for Copper and Iron Complexes by Photoelectron Spectroscopy.

Authors:  Shuqiang Niu; Dao-Ling Huang; Phuong D Dau; Hong-Tao Liu; Lai-Sheng Wang; Toshiko Ichiye
Journal:  J Chem Theory Comput       Date:  2014-01-22       Impact factor: 6.006

10.  Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.

Authors:  David A Egger; Shira Weissman; Sivan Refaely-Abramson; Sahar Sharifzadeh; Matthias Dauth; Roi Baer; Stephan Kümmel; Jeffrey B Neaton; Egbert Zojer; Leeor Kronik
Journal:  J Chem Theory Comput       Date:  2014-03-25       Impact factor: 6.006
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