Self-consistent first-principles technique with linear scaling
نویسندگان
چکیده
منابع مشابه
Ja n 19 95 A Self – Consistent First – Principles Technique Having Linear Scaling
An algorithm for first–principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real–space localization of the density matrix, and in this respect it is related to the technique of Li, Nunes and Vanderbilt. The density matrix is expressed in terms of localized support functions, and a matrix of vari...
متن کاملA Self-Consistent Technique for the Construction and Evaluation of the Three-Parameter Corresponding States Principles
A self-consistent approach for the evaluation of the existing three-parameter corresponding states principles of non-polar fluids and the calculation of the corresponding states parameters is presented. This self consistent approach is based upon the assumption that the contribution of the third parameter to the thermophysical properties is much smaller than the contributions of the first two p...
متن کاملLinear-scaling first-principles study of a quasicrystalline molecular material
Quasicrystals exhibit long range order without translational periodicity by siting their constituent atoms on the nodes of a quasiperiodic tiling. Zhou and Harris [Z. Zhou, K.D.M. Harris, ChemPhysChem 7 (2006) 1649] have proposed engineering a 2D molecular quasicrystal where each node of a Penrose tiling is occupied by a discrete molecule, the 10,5-coronene. First-principles quantum-mechanical ...
متن کاملLinear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase.
In this work, the applicability and performance of a linear scaling algorithm is investigated for three-dimensional condensed phase systems. A simple but robust approach based on the matrix sign function is employed together with a thresholding matrix multiplication that does not require a prescribed sparsity pattern. Semiempirical methods and density functional theory have been tested. We demo...
متن کاملSelf-consistent field theory based molecular dynamics with linear system-size scaling.
We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator...
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: Physical Review B
سال: 1995
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.51.10157