Electron scattering in time-dependent density functional theory
نویسندگان
چکیده
منابع مشابه
All-electron Density Functional Theory and Time- Dependent Density Functional Theory with Finite Elements
The density functional theory (DFT) has become the workhorse in electronic structure calculations. Its success derives from the ability to produce accurate results with reasonable computational effort. The drawback of the DFT is that in principle it is bound to the ground-state properties. However, the time-dependent DFT (TDDFT) extends the applicatibility of the DFT to excited states. In recen...
متن کاملAll-electron density functional theory and time-dependent density functional theory with high-order finite elements.
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite-element bases. Our mesh generation scheme, in which structured atomic meshes are merged to an unstructured molecular mesh, allows a highly nonuniform discretization of the space. Thus it is possible to represent the core an...
متن کاملTime-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...
متن کاملTime-Dependent Density Functional Theory
c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...
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: The European Physical Journal B
سال: 2018
ISSN: 1434-6028,1434-6036
DOI: 10.1140/epjb/e2018-90101-2