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Density functional theory of molecul...

Rice University.

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Density functional theory of molecular conductivity.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Density functional theory of molecular conductivity./
作者:	Maximoff, Sergey N.
面頁冊數:	58 p.
附註:	Advisers: Gustavo E. Scuseria; Matthias Ernzerhof.
Contained By:	Dissertation Abstracts International68-03B.
標題:	Chemistry, Physical. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3256720

Density functional theory of molecular conductivity.
Maximoff, Sergey N.

Density functional theory of molecular conductivity. - 58 p.

Advisers: Gustavo E. Scuseria; Matthias Ernzerhof.

Thesis (Ph.D.)--Rice University, 2006.

This thesis is about current-density functional theory. Current plays a role in three important types of physical systems: molecular electronic devices (MED), broken current-symmetry states of atoms and molecules, and states of atoms and molecules in external magnetic fields. Developments in these three areas of current-density functional theory are presented in this thesis.Subjects--Topical Terms:

560527
Chemistry, Physical.

Density functional theory of molecular conductivity.
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035 $a (UMI)AAI3256720
035 $a AAI3256720
040 $a UMI $c UMI
100 1 $a Maximoff, Sergey N. $3 1044738
245 1 0 $a Density functional theory of molecular conductivity.
300 $a 58 p.
500 $a Advisers: Gustavo E. Scuseria; Matthias Ernzerhof.
500 $a Source: Dissertation Abstracts International, Volume: 68-03, Section: B, page: 1657.
502 $a Thesis (Ph.D.)--Rice University, 2006.
520 $a This thesis is about current-density functional theory. Current plays a role in three important types of physical systems: molecular electronic devices (MED), broken current-symmetry states of atoms and molecules, and states of atoms and molecules in external magnetic fields. Developments in these three areas of current-density functional theory are presented in this thesis.
520 $a First, the thesis proposes an extension of conventional density functional theory that accounts for the direct current flow through a MED under a voltage bias. The irreversible current flow in a MED is introduced by coupling the MED to a pair of reservoirs at two distinct local equilibria. This coupling defines a model non-Hermitian Hamiltonian whose eigenfunctions correspond to the coherent current carrying modes of the MED. A stationarity principle for the irreversible state of MED is constructed that resembles the variational principle of conventional quantum mechanics. As an application of the stationarity principle, a generalization of Kohn-Sham density functional theory suitable for MEDs is derived. The developed current density functional theory is applied to a di-thiol benzene molecule under a voltage bias. The new approach agrees with the established non-equilibrium Green's functions method.
520 $a Second, this thesis develops an approximate functional that accounts for the current dependence of the exchange-correlation energy in systems with broken current symmetry. Starting from the Perdew-Burke-Ernzerhof generalized gradient approximation, first principle conditions are employed to built a non-empirical exchange functional. Matching the correlation functional to that for exchange yields a current-dependent approximation for correlation. The resulting functional is given in a simple closed form. The benchmark of this functional against the broken current symmetry ground-states of open shell atoms indicates an improvement, as compared to the current-independent generalized gradient approximations.
520 $a Third, this thesis presents a current-dependent approach to magnetic response properties of atoms and molecules. The NMR shielding tensors computed for a benchmark set of molecules indicate a superiority of the novel approach over the common generalized gradient approximations and hybrid functionals for strongly deshielded nuclei.
590 $a School code: 0187.
650 4 $a Chemistry, Physical. $3 560527
650 4 $a Physics, Molecular. $3 1018648
690 $a 0494
690 $a 0609
710 2 0 $a Rice University. $3 960124
773 0 $t Dissertation Abstracts International $g 68-03B.
790 $a 0187
790 1 0 $a Ernzerhof, Matthias, $e advisor
790 1 0 $a Scuseria, Gustavo E., $e advisor
791 $a Ph.D.
792 $a 2006
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3256720