Local Exchange Potentials for Electronic Structure Calculations
نویسندگان
چکیده
منابع مشابه
Local self-energy approach for electronic structure calculations.
Using a novel self-consistent implementation of Hedin's perturbation theory, we calculate space- and energy-dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second- to third-nearest neighbors. Corrections beyond are evaluated and shown to be completely localized within a single unit cell. This can be viewed as a fully self-consisten...
متن کاملWavelets for electronic structure calculations
In 2005, the EU FP6-STREP-NEST BigDFT project funded a consortium of four laboratories, with the aim of developing a novel approach for Density Functional Theory (DFT) calculations based on Daubechies wavelets. Rather than simply building a DFT code from scratch, the objective of this three-years project was to test the potential benefit of a new formalism in the context of electronic structure...
متن کاملCoupled-cluster calculations using local potentials
C. Gutlé, J. L. Heully, J. B. Krieger, and A. Savin Laboratoire de Chimie Théorique, CNRS and Université Pierre et Marie Curie, F-75252 Paris, France Laboratoire de Physique Quantique, Univerité Paul Sabatier, F-31062 Toulouse, France Physics Department, Brooklyn College, CUNY, Brooklyn, New York 11210 Laboratoire de Chimie Théorique, CNRS and Université Pierre et Marie Curie, F-75252 Paris, Fr...
متن کاملRelativistic electronic-structure calculations for molecules
c © 2000 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 ment...
متن کاملSpectral density functionals for electronic structure calculations
We introduce a spectral density-functional theory which can be used to compute energetics and spectra of real strongly correlated materials using methods, algorithms, and computer programs of the electronic structure theory of solids. The approach considers the total free energy of a system as a functional of a local electronic Green function which is probed in the region of interest. Since we ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: MathematicS In Action
سال: 2009
ISSN: 2102-5754
DOI: 10.5802/msia.2