Hartree

About: Hartree is a research topic. Over the lifetime, 2764 publications have been published within this topic receiving 92149 citations. The topic is also known as: Hartree energy.

The SIESTA method for ab initio order-N materials simulation

Abstract: We have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals. Exchange and correlation are treated with the local spin density or generalized gradient approximations. The basis functions and the electron density are projected on a real-space grid, in order to calculate the Hartree and exchange-correlation potentials and matrix elements, with a number of operations that scales linearly with the size of the system. We use a modified energy functional, whose minimization produces orthogonal wavefunctions and the same energy and density as the Kohn-Sham energy functional, without the need for an explicit orthogonalization. Additionally, using localized Wannier-like electron wavefunctions allows the computation time and memory required to minimize the energy to also scale linearly with the size of the system. Forces and stresses are also calculated efficiently and accurately, thus allowing structural relaxation and molecular dynamics simulations.

Note on Exchange Phenomena in the Thomas Atom

Abstract: For dealing with atoms involving many electrons the accurate quantum theory, involving a solution of the wave equation in many-dimensional space, is far too complicated to be practicable. One must therefore resort to approximate methods. The best of these is Hartree's method of the self-consistent field. Even this, however, is hardly practicable when one has to deal with very many electrons, so that one then requires a still simpler and rougher method. Such a method is provided by Thomas' atomic model, in which the electrons are regarded as forming a perfect gas satisfying the Fermi statistics and occupying the region of phase space of lowest energy. This region of phase space is assumed to be saturated, with two electrons with opposite spins in each volume (2πh)3, and the remainder is assumed to be empty. Although this model hitherto has not been justified theoretically, it seems to be a plausible approximation for the interior of a heavy atom and one may expect it to give with some accuracy the distribution of electric charge there.

Density-functional method for very large systems with LCAO basis sets

Abstract: We have implemented a linear scaling, fully self-consistent density-functional method for performing first-principles calculations on systems with a large number of atoms, using standard norm-conserving pseudopotentials and flexible linear combinations of atomic orbitals (LCAO) basis sets. Exchange and correlation are treated within the local-spin-density or gradient-corrected approximations. The basis functions and the electron density are projected on a real-space grid in order to calculate the Hartree and exchange–correlation potentials and matrix elements. We substitute the customary diagonalization procedure by the minimization of a modified energy functional, which gives orthogonal wave functions and the same energy and density as the Kohn–Sham energy functional, without the need of an explicit orthogonalization. The additional restriction to a finite range for the electron wave functions allows the computational effort (time and memory) to increase only linearly with the size of the system. Forces and stresses are also calculated efficiently and accurately, allowing structural relaxation and molecular dynamics simulations. We present test calculations beginning with small molecules and ending with a piece of DNA. Using double-z, polarized bases, geometries within 1% of experiments are obtained. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 453–461, 1997

Linear scaling electronic structure methods

Abstract: Methods exhibiting linear scaling with respect to the size of the system, the so-called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms that take advantage of the decay properties of the density matrix. In this article the physical decay properties of the density matrix will first be studied for both metals and insulators. Several strategies for constructing O(N) algorithms will then be presented and critically examined. Some issues that are relevant only for self-consistent O(N) methods, such as the calculation of the Hartree potential and mixing issues, will also be discussed. Finally some typical applications of O(N) methods are briefly described.