منابع مشابه
The Pseudopotential Plane Wave Approach
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 کاملNonorthogonal generalized Wannier function pseudopotential plane-wave method
We present a reformulation of the plane-wave pseudopotential method for insulators. This new approach allows us to perform density-functional calculations by solving directly for ‘‘nonorthogonal generalized Wannier functions’’ rather than extended Bloch states. We outline the theory on which our method is based and present test calculations on a variety of systems. Comparison of our results wit...
متن کاملLDA + DMFT implemented with the pseudopotential plane - wave approach
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme uses, as input for the DMFT calculations, a tight-binding Hamiltonian obtained from the planewave calculations by projecting onto atomic-centered symmetry-const...
متن کاملThe analysis of a plane wave pseudopotential density functional theory code on a GPU machine
Plane wave pseudopotential (PWP) density functional theory (DFT) calculation is the most widely used material science simulation, and the PWP DFT codes are arguably the most important material science codes. We have implemented a PWP DFT code PEtot on a multi-node GPU machine. Starting from a previous work, we have further improved the speed of the code, and achieved x13-x22 speedups over the C...
متن کاملPlane Wave Propagation Through a Planer Slab
An approximation technique is considered for computing transmission and reflection coefficients for propagation of an elastic pulse through a planar slab of finite width. The propagation of elastic pulse through a planar slab is derived from first principles using straightforward time-dependent method. The paper ends with calculations of enhancement factor for the elastic plane wave and it is s...
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: The European Physical Journal D
سال: 1999
ISSN: 1434-6060
DOI: 10.1007/s100530050431