A relationship between atomic correlation energy of neutral atoms and generalized entropy

A. Grassi

doi:10.1002/qua.22541

A relationship between atomic correlation energy of neutral atoms and generalized entropy

International Journal of Quantum Chemistry ◽

10.1002/qua.22541 ◽

2011 ◽

Vol 111 (10) ◽

pp. 2390-2397 ◽

Cited By ~ 8

Author(s):

A. Grassi

Keyword(s):

Correlation Energy ◽

Neutral Atoms ◽

Generalized Entropy ◽

Atomic Correlation

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Ab initio calculation of the helium‐helium X1Σg+ potential at intermediate and large separations. II. Changes in intra‐atomic correlation energy

The Journal of Chemical Physics ◽

10.1063/1.1679320 ◽

1973 ◽

Vol 58 (3) ◽

pp. 1259-1261 ◽

Cited By ~ 55

Author(s):

P. J. Bertoncini ◽

Arnold C. Wahl

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Correlation Energy ◽

Atomic Correlation

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Estimation of atomic correlation energies from the electron density at the nucleus and atomic additivity of the correlation energy in molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.04.036 ◽

2009 ◽

Vol 907 (1-3) ◽

pp. 115-118 ◽

Cited By ~ 6

Author(s):

Afshan Mohajeri ◽

Mojtaba Alipour

Keyword(s):

Electron Density ◽

Correlation Energy ◽

Atomic Correlation

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Non-relativistic binding energies of heavy neutral atoms: Dependence of correlation energy on atomic number

Chemical Physics Letters ◽

10.1016/j.cplett.2005.09.058 ◽

2005 ◽

Vol 416 (1-3) ◽

pp. 104-106 ◽

Cited By ~ 4

Author(s):

N.H. March ◽

Á. Nagy

Keyword(s):

Atomic Number ◽

Correlation Energy ◽

Binding Energies ◽

Neutral Atoms

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First principles calculation of the intra-atomic correlation energy in VO2

Solid State Communications ◽

10.1016/0038-1098(78)90343-5 ◽

1978 ◽

Vol 28 (1) ◽

pp. 133-135 ◽

Cited By ~ 35

Author(s):

C. Sommers ◽

S. Doniach

Keyword(s):

First Principles ◽

Correlation Energy ◽

First Principles Calculation ◽

Atomic Correlation

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Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy

Journal of Computational Chemistry ◽

10.1002/1096-987x(20010130)22:2<241::aid-jcc11>3.0.co;2-c ◽

2000 ◽

Vol 22 (2) ◽

pp. 241-254 ◽

Cited By ~ 9

Author(s):

S�ndor Kristy�n ◽

G�bor I. Csonka

Keyword(s):

Correlation Energy ◽

Rapid Estimation ◽

Molecular Correlation ◽

Partial Charges ◽

Atomic Correlation ◽

Correlation Parameters

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Pseudopotentials including part of the atomic correlation energy

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)05030-0 ◽

1997 ◽

Vol 401 (1-2) ◽

pp. 93-105 ◽

Cited By ~ 9

Author(s):

Loïc Mahé ◽

Jean-Claude Barthelat

Keyword(s):

Correlation Energy ◽

Atomic Correlation

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Atomic Correlation Energy from the Electron Density at the Nucleus†

The Journal of Physical Chemistry A ◽

10.1021/jp073322z ◽

2007 ◽

Vol 111 (41) ◽

pp. 10422-10425 ◽

Cited By ~ 17

Author(s):

Shubin Liu ◽

Robert G. Parr

Keyword(s):

Electron Density ◽

Correlation Energy ◽

Atomic Correlation

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Atomic correlation energy differences by means of a polarization potential

Physical Review A ◽

10.1103/physreva.38.483 ◽

1988 ◽

Vol 38 (1) ◽

pp. 483-486 ◽

Cited By ~ 7

Author(s):

Patricio Fuentealba ◽

H. Stoll ◽

Andreas Savin

Keyword(s):

Correlation Energy ◽

Polarization Potential ◽

Atomic Correlation

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Reproducing Gaussian-3 Total Energy Using Fitted Atomic Correlation Parameters for the Rapid Estimation of Correlation Energy from Partial Charges Method and Hartree−Fock Results

The Journal of Physical Chemistry A ◽

10.1021/jp0018192 ◽

2001 ◽

Vol 105 (10) ◽

pp. 1926-1933 ◽

Cited By ~ 10

Author(s):

Sándor Kristyán ◽

Adrienn Ruzsinszky ◽

Gábor I. Csonka

Keyword(s):

Total Energy ◽

Correlation Energy ◽

Rapid Estimation ◽

Hartree Fock ◽

Partial Charges ◽

Atomic Correlation ◽

Correlation Parameters

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The screened intra-atomic correlation energy in transition-metal oxides

Journal of Physics C Solid State Physics ◽

10.1088/0022-3719/20/35/002 ◽

1987 ◽

Vol 20 (35) ◽

pp. L949-L952 ◽

Cited By ~ 2

Author(s):

T Altanhan

Keyword(s):

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

Correlation Energy ◽

Atomic Correlation

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