Three- to two-dimensional crossover in time-dependent density-functional theory
نویسندگان
چکیده
منابع مشابه
Time-dependent density functional theory.
Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrodinger equations, the Kohn-Sham equations. The nontrivial part of the many-body interacti...
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A modified geometrically based free-energy functional for hard spheres is proposed which gives reliable results even for situations of extreme confinements that reduce the effective dimensionality D. It is accurate for hard spheres between narrow plates (D = 2), inside narrow cylindrical pores (D = 1), and is exact in the 0D limit (a cavity that cannot hold more than one particle). This functio...
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In this work, we summarize the recent progress made in constructing time-dependent density-functional theory (TDDFT) exchange-correlation (XC) kernels capable to describe excitonic effects in semiconductors and apply these kernels in two important cases: a “classic” bulk semiconductor, GaAs, with weakly-bound excitons and a novel two-dimensional material, MoS2, with very strongly-bound excitoni...
متن کاملProgress in time-dependent density-functional theory.
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s is based on the idea that the complicated N-electron wave function can be replaced with the mathematically simpler 1-electron charge density in electronic structure calculations of the ground stationary state. As such, ordinary DFT cannot treat time-dependent (TD) problems nor describe...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2014
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.90.245304