Failure of density-matrix minimization methods for linear-scaling density-functional theory using the Kohn penalty-functional
نویسندگان
چکیده
منابع مشابه
Failure of Density-matrix Minimization Methods for Linear-scaling Density-functional Theory Using the Kohn Penalty-functional
We examine the recently-proposed scheme W. Kohn, Phys. Rev. Lett. 76, 3168 (1996)] for performing linear-scaling calculations within density-functional theory by direct minimization with respect to the single-particle density-matrix using a penalty-functional to exactly enforce the idempotency constraint. We show that such methods are incompatible with standard minimization algorithms (using co...
متن کاملOn the sparsity of the density matrix in Kohn Sham Density Functional Theory and an assessment of linear system-size scaling methods
The range and sparsity of the one-electron density matrix (DM) in Density Functional Theory (DFT) is studied for large systems using the analytical properties of its Chebyshev expansion. General estimates of the range of the DM are derived, showing that the range is inversely proportional to the square-root of an insulator band gap and inversely proportional to the square-root of the temperatur...
متن کاملCoarse-graining Kohn–Sham Density Functional Theory
We present a real-space formulation for coarse-graining Kohn–Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps. First, we develop a linear-scaling method that enables the direct evaluation of the electron density without the need to evaluate individual orbitals. We ach...
متن کاملFrom Density Functional Theory to Density Matrix Functional Theory
Coupled cluster methods are considered among the most accurate tools in electronic structure theory. Nonetheless relatively limited attempt seems to have been made to extend their applicability to the description of the core-excitation phenomena that are behind largely used spectroscopic techniques like x-ray absorption spectroscopy and x-ray circular dichroism. As a first step to redeem for su...
متن کاملEfficient Linear-Scaling Density Functional Theory for Molecular Systems.
Despite recent progress in linear scaling (LS) density function theory (DFT), the computational cost of the existing LS methods remains too high for a widespread adoption at present. In this work, we exploit nonorthogonal localized molecular orbitals to develop a series of LS methods for molecular systems with a low computational overhead. High efficiency of the proposed methods is achieved wit...
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: Solid State Communications
سال: 1998
ISSN: 0038-1098
DOI: 10.1016/s0038-1098(98)00458-x