The Experts below are selected from a list of 60 Experts worldwide ranked by ideXlab platform
Mel Levy - One of the best experts on this subject based on the ideXlab platform.
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Density-functional exchange correlation through Coordinate scaling in adiabatic connection and correlation hole
Physical review. A Atomic molecular and optical physics, 1991Co-Authors: Mel LevyAbstract:The exact exchange-correlation functional ${\mathit{E}}_{\mathrm{xc}}$[n] must be approximated in density-functional theory for the computation of electronic properties. By the coupling-constant integration (adiabatic-connection) formula we know that ${\mathit{E}}_{\mathrm{xc}}$[n]=${\mathcal{F}}_{0}^{1}$(${\mathit{V}}_{\mathit{e}\mathit{e}}^{\mathrm{\ensuremath{\alpha}}}$[n]-U[n])d\ensuremath{\alpha}, where ${\mathit{V}}_{\mathit{e}\mathit{e}}^{\mathrm{\ensuremath{\alpha}}}$[n] is the electron-electron repulsion energy of ${\mathrm{\ensuremath{\Psi}}}_{\mathit{n}}^{\mathrm{m}\mathrm{i}\mathrm{n},\mathrm{\ensuremath{\alpha}}}$, which is that wave function that yields the density n and minimizes 〈T^+\ensuremath{\alpha}V${\mathrm{^}}_{\mathit{e}\mathit{e}}$〉. Here \ensuremath{\alpha} is the coupling constant. Consequently, knowledge of the behavior of ${\mathit{V}}_{\mathit{e}\mathit{e}}^{\mathrm{\ensuremath{\alpha}}}$[n] as a function of \ensuremath{\alpha} ensures knowledge of ${\mathit{E}}_{\mathrm{xc}}$[n]. With this in mind and for the purpose of approximating ${\mathit{E}}_{\mathrm{xc}}$, it was previously established that (\ensuremath{\partial}${\mathit{V}}_{\mathit{e}\mathit{e}}^{\mathrm{\ensuremath{\alpha}}}$/\ensuremath{\partial}\ensuremath{\alpha})\ensuremath{\le}0. The present paper reveals that ${\mathit{V}}_{\mathit{e}\mathit{e}}^{\mathrm{\ensuremath{\alpha}}}$[n]=\ensuremath{\alpha}${\mathit{V}}_{\mathit{e}\mathit{e}}^{1}$[${\mathit{n}}_{1/\mathrm{\ensuremath{\alpha}}}$], where ${\mathit{n}}_{\mathrm{\ensuremath{\beta}}}$(x,y,z)=${\mathrm{\ensuremath{\beta}}}^{3}$n(\ensuremath{\beta}x,\ensuremath{\beta}y,\ensuremath{\beta}z), and where \ensuremath{\beta} is a Coordinate Scale factor.
Iu L - One of the best experts on this subject based on the ideXlab platform.
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HAWKING EFFECT AS A COMPENSATE EFFECT UNDER THE Coordinate-Scale TRANSFORMATION
Acta Physica Sinica, 1993Co-Authors: Iu LAbstract:We try to develop the Weyl gauge theory in a new direction. The Hawking effect in black hole physics can be universally regarded as a compensate effect under the Coordinate-Scale transformation. The relevant quantum temperature is a pure-gauge potential of the compensate field.
Samuel Krimm - One of the best experts on this subject based on the ideXlab platform.
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Ab initio studies of the conformation dependence of the spectra of stable conformers of n-pentane and n-hexane
The Journal of Physical Chemistry, 1993Co-Authors: Noemi G. Mirkin, Samuel KrimmAbstract:Scaled ab initio force fields were used to calculate normal-mode frequencies of the 14 stable conformers of n-pentane and n-hexane. Force constants were obtained from the 6-31G basis set because it did not exhibit the predictive problems of several others that were examined. Twelve local symmetry Coordinate Scale factors were optimized by fitting calculated modes to the well-assigned bands of trans-n-pentane. The rms deviation for 61 observed bands below 1500 cm -1 of all trans-n-pentane and n-hexane is 4.8 cm -1 . Assignments of some of these bands differ from those derived from empirical force fields
Song Hai - One of the best experts on this subject based on the ideXlab platform.
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The Hawking-Unruh Effect Originates from the Shift of Zero Point Energy of Vacuum
Journal of Henan Normal University, 2002Co-Authors: Song HaiAbstract:In this paper we first obtain that thermal Coordinate transform is equal to Coordinate Scale transform, and the result of that Hawking-Unruh effect is a compensate effect under the Coordinate Scale is implied. Using the uncertainty principle of time and energy, we find Hawking-Unruh effect originates from the shift of zero point energy of vacuum.
Noemi G. Mirkin - One of the best experts on this subject based on the ideXlab platform.
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Ab initio studies of the conformation dependence of the spectra of stable conformers of n-pentane and n-hexane
The Journal of Physical Chemistry, 1993Co-Authors: Noemi G. Mirkin, Samuel KrimmAbstract:Scaled ab initio force fields were used to calculate normal-mode frequencies of the 14 stable conformers of n-pentane and n-hexane. Force constants were obtained from the 6-31G basis set because it did not exhibit the predictive problems of several others that were examined. Twelve local symmetry Coordinate Scale factors were optimized by fitting calculated modes to the well-assigned bands of trans-n-pentane. The rms deviation for 61 observed bands below 1500 cm -1 of all trans-n-pentane and n-hexane is 4.8 cm -1 . Assignments of some of these bands differ from those derived from empirical force fields