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The Kohn-Sham inversion procedure, r...

Kadantsev, Evgueni S.

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The Kohn-Sham inversion procedure, real space techniques in density functional theory, and, Study of electronic structure of oligoacenes.

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	The Kohn-Sham inversion procedure, real space techniques in density functional theory, and, Study of electronic structure of oligoacenes./
作者:	Kadantsev, Evgueni S.
面頁冊數:	158 p.
附註:	Source: Dissertation Abstracts International, Volume: 67-03, Section: B, page: 1498.
Contained By:	Dissertation Abstracts International67-03B.
標題:	Physics, Molecular. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=NR13137
ISBN:	9780494131374

The Kohn-Sham inversion procedure, real space techniques in density functional theory, and, Study of electronic structure of oligoacenes.
Kadantsev, Evgueni S.

The Kohn-Sham inversion procedure, real space techniques in density functional theory, and, Study of electronic structure of oligoacenes. - 158 p.

Source: Dissertation Abstracts International, Volume: 67-03, Section: B, page: 1498.

Thesis (Ph.D.)--Queen's University (Canada), 2005.

Density functional theory is the most widely used method of electronic structure calculations in solid state physics and quantum chemistry. Further progress in understanding the "microscopic" picture of the world depends on the conceptual and algorithmical advances in DFT and this thesis is a contribution in this area.

ISBN: 9780494131374Subjects--Topical Terms:

1018648
Physics, Molecular.

The Kohn-Sham inversion procedure, real space techniques in density functional theory, and, Study of electronic structure of oligoacenes.
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245 1 4 $a The Kohn-Sham inversion procedure, real space techniques in density functional theory, and, Study of electronic structure of oligoacenes.
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500 $a Source: Dissertation Abstracts International, Volume: 67-03, Section: B, page: 1498.
502 $a Thesis (Ph.D.)--Queen's University (Canada), 2005.
520 $a Density functional theory is the most widely used method of electronic structure calculations in solid state physics and quantum chemistry. Further progress in understanding the "microscopic" picture of the world depends on the conceptual and algorithmical advances in DFT and this thesis is a contribution in this area.
520 $a A novel procedure based on a variational principle is developed for determining the local Kohn-Sham potential, the centerpiece of Kohn-Sham DFT, corresponding to a given ground state electron density. As an example, this procedure is applied to calculate the exchange-correlation part of the effective KS potential for the neon atom and the methane molecule.
520 $a A parallel implementation of DFT within a promising real space pseudopotential approach, is described. In the real space pseudopotential approach, the quantities of interest such as single-particle orbitals are represented on 3D uniform grid, the differential operators are computed using High-order finite-difference formulae, and the ion-electron interaction is described by the first-principles pseudopotentials. The parallelism is achieved by partitioning the real space grid into subdomains among the computer processors. The partitioning scheme employed in our implementation and the communications involved are discussed. The scalability of the code is investigated by performing single-point self-consistent field (SCF) energy calculations.
520 $a The real space implementation of the Density Functional Perturbation Theory (DFPT) is reported. Since the linear response is computed on the real space grid, calculation of the unoccupied states is not required. The explicit expression for the second-order energy derivative with respect to the position of the ions is derived. The procedure is applied to calculate vibrational frequencies of sodium clusters and it is straightforward to use the proposed scheme for calculation of other response properties such as polarizabilities.
520 $a Finally, the electronic structure of oligoacenes, the molecules which make up thin-film electronic devices, is studied using a variety of density functional theory (DFT) methods and the Hartree-Fock method. The low-lying electronic excitations are computed with time-dependent density functional theory (TDDFT) and many-electron wavefunction theories.
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