A 3D non-local density functional theory for any pore geometry

Molecular Physics ◽

10.1080/00268976.2020.1767308 ◽

2020 ◽

Vol 118 (9-10) ◽

pp. e1767308 ◽

Author(s):

Thomas Bernet ◽

Manuel M. Piñeiro ◽

Frédéric Plantier ◽

Christelle Miqueu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Local Density ◽

Pore Geometry ◽

Functional Theory ◽

Local Density Functional Theory ◽

Non Local ◽

Local Density Functional

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Prediction of the Molecular Structure, Internal Rotational Barriers and Vibrational Frequencies of Formamide by Non-local Density Functional Theory

Journal of Chemical Research Synopses ◽

10.1039/a706017c ◽

1998 ◽

pp. 1-1 ◽

Author(s):

Frank U. Axe ◽

Venkatesan Renugopalakrishnan ◽

Arnold T. Hagler

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Local Density ◽

Vibrational Frequencies ◽

Functional Theory ◽

Local Density Functional Theory ◽

Non Local ◽

Local Density Functional ◽

Internal Rotational Barriers

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The calculation of positron annihilation rates in voids in aluminium as a function of void radius using non-local density functional theory

10.1063/1.40186 ◽

1991 ◽

Author(s):

G. M. Dunn ◽

K. O. Jensen ◽

A. B. Walker ◽

P. Rice-Evans

Keyword(s):

Density Functional Theory ◽

Positron Annihilation ◽

Density Functional ◽

Local Density ◽

Functional Theory ◽

Local Density Functional Theory ◽

Non Local ◽

Local Density Functional ◽

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Estimation of pore pressure and phase transitions of water confined in nanopores with non-local density functional theory

Molecular Physics ◽

10.1080/00268976.2020.1742935 ◽

2020 ◽

Vol 118 (9-10) ◽

pp. e1742935

Author(s):

Christelle Miqueu ◽

David Grégoire

Keyword(s):

Density Functional Theory ◽

Phase Transitions ◽

Pore Pressure ◽

Density Functional ◽

Local Density ◽

Functional Theory ◽

Local Density Functional Theory ◽

Non Local ◽

Local Density Functional

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Non-local density functional theory for the electronic and structural properties of semiconductors

Solid State Communications ◽

10.1016/0038-1098(84)91011-1 ◽

1984 ◽

Vol 51 (7) ◽

pp. 451-454 ◽

Author(s):

Mark S. Hybertsen ◽

Steven G. Louie

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Local Density ◽

Functional Theory ◽

Local Density Functional Theory ◽

Non Local ◽

Local Density Functional ◽

Electronic And Structural Properties

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Nanopore structure characterization for organic-rich shale using the non-local-density functional theory by a combination of N2 and CO2 adsorption

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2016.02.050 ◽

2016 ◽

Vol 227 ◽

pp. 88-94 ◽

Author(s):

Mingming Wei ◽

Li Zhang ◽

Yongqiang Xiong ◽

Jinhua Li ◽

Ping'an Peng

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Co2 Adsorption ◽

Local Density ◽

Structure Characterization ◽

Functional Theory ◽

Local Density Functional Theory ◽

Non Local ◽

Local Density Functional ◽

Nanopore Structure

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Modern Analysis for Characterization of Pore Size Distribution by Non–Local Density Functional Theory

MEMBRANE ◽

10.5360/membrane.41.16 ◽

2016 ◽

Vol 41 (1) ◽

pp. 16-21

Author(s):

Jun Sato

Keyword(s):

Density Functional Theory ◽

Pore Size Distribution ◽

Density Functional ◽

Local Density ◽

Functional Theory ◽

Local Density Functional Theory ◽

Modern Analysis ◽

Non Local ◽

Local Density Functional

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On the gaussian-type orbitals approach to local density functional theory

Journal de Chimie Physique ◽

10.1051/jcp/1989860671 ◽

1989 ◽

Vol 86 ◽

pp. 671-688 ◽

Author(s):

B.I. Dunlap ◽

N. Rösch

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Local Density ◽

Functional Theory ◽

Gaussian Type ◽

Local Density Functional Theory ◽

Local Density Functional

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Local density-functional theory of frequency-dependent linear response

Physical Review Letters ◽

10.1103/physrevlett.55.2850 ◽

1985 ◽

Vol 55 (26) ◽

pp. 2850-2852 ◽

Author(s):

E. K. U. Gross ◽

Walter Kohn

Keyword(s):

Density Functional Theory ◽

Linear Response ◽

Density Functional ◽

Local Density ◽

Functional Theory ◽

Frequency Dependent ◽

Local Density Functional Theory ◽

Local Density Functional

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Some applications of local density functional theory to the calculation of reaction energetics

Theoretica Chimica Acta ◽

10.1007/bf01374583 ◽

1993 ◽

Vol 85 (1-3) ◽

pp. 127-136 ◽

Author(s):

Peter Politzer ◽

Jorge M. Seminario ◽

Monica C. Concha ◽

Jane S. Murray

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Local Density ◽

Functional Theory ◽

Local Density Functional Theory ◽

Local Density Functional

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Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00990b ◽

2018 ◽

Vol 20 (27) ◽

pp. 18844-18849 ◽

Author(s):

Hengxin Tan ◽

Yuanchang Li ◽

S. B. Zhang ◽

Wenhui Duan

Keyword(s):

Density Functional Theory ◽

Band Gap ◽

Density Functional ◽

Local Density ◽

Density Functional Theory Calculations ◽

Optimal Choice ◽

Functional Theory ◽

Hartree Fock ◽

Local Density Functional Theory ◽

Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

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