Adiabatic Connection Approach to Density Functional Theory of Electronic Systems
نویسندگان
چکیده
Using recent calculations we review some well-known aspects of density functional theory: the Hohenberg–Kohn theorems, the Kohn–Sham method, the adiabatic connection, and the approximations of local nature. Emphasis is put upon using model Hamiltonians, of which the noninteracting or the physical ones are just particular cases. The model Hamiltonians allow us to produce multireference density functional theory and continuously switch to the physical system. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 166–190, 2003
منابع مشابه
Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation.
An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of short-range density-functional and long-range random phase approximations. This method corrects several shortcomings of the standard random phase approximation and it is particularly well suited for describing weakly bo...
متن کاملA computational molecular approach on chitosan vehicle for metformin
Density functional theory (DFT) calculations have been performed to study properties of chitosan (Chit) as a possible vehicle for carrying metformin (Met) drug. To this aim, the singular molecules of Met and Chit have been first optimized and sixteen possible bimolecular complexes have been subsequently constructed and optimized to obtaine the stabilized interacting structures. Two bimolecular ...
متن کاملTheoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers
With the aim of exploring the electronic and optical properties of some interesting conductive copolymers in view of potential applications, a regular oligomer systems made of aniline and three reference heterocyclic compounds (pyrrole, thiophene and furan) are studied using density functional theory (DFT) and time dependent density functional theory (TDDFT) calculations at B3LYP/6-31+G(d,p) le...
متن کاملStudy of adiabatic connection in ground - state density functional theory
Submitted for the MAR16 Meeting of The American Physical Society Study of adiabatic connection in ground-state density functional theory MANOJ HARBOLA, RABEET CHAUHAN, Indian Inst of Tech-Kanpur, RABEET S. CHAUHAN COLLABORATION — By employing modified [1] variational form of Le-Sech wavefunctions [2] for two-electron systems, accurate wavefunctions for He-like atoms corresponding to their groun...
متن کاملStructural and Electronic Properties of Novel π-Conjugated Aniline-based Oligomers: A Computational Study
Density functional theory (DFT) and time dependent DFT (TD-DFT) calculations were carried out for the oligomers of 3, 4- Ethylenedioxythiophene –Aniline (EDOT-Ani), 3, 4-Ethylenedithiafurane- Aniline (EDTF-Ani) and Thieno [3,4-b] benzene-Aniline (PITN-Ani). Structural parameters, electrical conductivity, spectral properties and electronic properties like ionization potential (IPs), (EAs), HOMO-...
متن کامل