Prediction of the fundamental vibrational frequencies for C60 by local density functional theory

David A. Dixon; Bruce E. Chase; George Fitzgerald; Nobuyuki Matsuzawa

doi:10.1021/j100013a018

Prediction of the fundamental vibrational frequencies for C60 by local density functional theory

The Journal of Physical Chemistry ◽

10.1021/j100013a018 ◽

1995 ◽

Vol 99 (13) ◽

pp. 4486-4489 ◽

Cited By ~ 19

Author(s):

David A. Dixon ◽

Bruce E. Chase ◽

George Fitzgerald ◽

Nobuyuki Matsuzawa

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Local Density ◽

Vibrational Frequencies ◽

Functional Theory ◽

Local Density Functional Theory ◽

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 ◽

Cited By ~ 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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ChemInform Abstract: Prediction of the Fundamental Vibrational Frequencies for C60 by Local Density Functional Theory

ChemInform ◽

10.1002/chin.199532001 ◽

2010 ◽

Vol 26 (32) ◽

pp. no-no

Author(s):

D. A. DIXON ◽

B. E. CHASE ◽

G. FITZGERALD ◽

N. MATSUZAWA

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Local Density ◽

Vibrational Frequencies ◽

Functional Theory ◽

Local Density Functional Theory ◽

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 ◽

Cited By ~ 62

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 ◽

Cited By ~ 766

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 ◽

Cited By ~ 11

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 ◽

Cited By ~ 3

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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Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids

Physical Chemistry Chemical Physics ◽

10.1039/c9cp03356d ◽

2019 ◽

Vol 21 (35) ◽

pp. 19639-19650 ◽

Cited By ~ 10

Author(s):

Abhilash Patra ◽

Subrata Jana ◽

Hemanadhan Myneni ◽

Prasanjit Samal

Keyword(s):

Density Functional Theory ◽

Band Gap ◽

Density Functional ◽

Local Density ◽

Exchange Potential ◽

Functional Theory ◽

Type Semiconductor ◽

Local Density Functional Theory ◽

Local Density Functional

Improved band gap of n-type semiconductor ZrS2 within semi-local density functional theory is shown. The band gap of mBR-TBMBJ agrees well with the hybrid HSE06 functional.

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Exchange-correlation potential for the local density-functional theory of frequency-dependent linear response

physica status solidi (b) ◽

10.1002/pssb.2221930226 ◽

1996 ◽

Vol 193 (2) ◽

pp. K11-K14 ◽

Cited By ~ 3

Author(s):

S. Conti ◽

H. M. Böhm ◽

M. P. Tosi

Keyword(s):

Density Functional Theory ◽

Linear Response ◽

Density Functional ◽

Local Density ◽

Functional Theory ◽

Exchange Correlation ◽

Exchange Correlation Potential ◽

Correlation Potential ◽

Local Density Functional Theory ◽

Local Density Functional

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Relativistic extension of the spin-polarized local-density-functional theory: Study of the electronic and magnetic properties of the rare-earth ions

Physical Review A ◽

10.1103/physreva.31.2842 ◽

1985 ◽

Vol 31 (5) ◽

pp. 2842-2850 ◽

Cited By ~ 53

Author(s):

P. Cortona ◽

S. Doniach ◽

C. Sommers

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Local Density ◽

Rare Earth Ions ◽

Density Functional Theory Study ◽

Functional Theory ◽

Spin Polarized ◽

Local Density Functional Theory ◽

Relativistic Extension ◽

Local Density Functional

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Relativistic self-consistent calculation for hafnium atoms and ions based on a relativistic local density functional theory

The Journal of Physical Chemistry ◽

10.1021/j100205a036 ◽

1992 ◽

Vol 96 (26) ◽

pp. 10784-10788

Author(s):

Masahiro Yamamoto ◽

Mahito Mabuchi ◽

Shizuo Naito

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Local Density ◽

Functional Theory ◽

Consistent Calculation ◽

Self Consistent ◽

Local Density Functional Theory ◽

Local Density Functional

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