Titlebook: Linear-Scaling Techniques in Computational Chemistry and Physics; Methods and Applicat Robert Zalesny,Manthos G. Papadopoulos,Jerzy Leszc B

Chronological

Hectic

Elongation Method: Towards Linear Scaling for Electronic Structure of Random Polymers and other Qua-one-dimensional systems. Linear scaling is achieved through two key computational features: (1) regional localization of molecular orbitals; and (2) a two-electron integral cutoff technique combined with quantum fast multipole evaluation of non-negligible long-range integrals. The accuracy and timi

Diuretic

ALB

DIKE

Methods for Hartree-Fock and Density Functional Theory Electronic Structure Calculations with Linearly with system size. We focus on the Hartree-Fock and density functional theories and calculations using Gaussian basis sets. However, many of the approaches discussed here are applicable also for other methods and for any local basis. Particular attention is directed towards error control and how

开始从未

连系

Local Approximations for an Efficient and Accurate Treatment of Electron Correlation and Electron Em of ab initio programs, are reviewed. Recent improvements in the performance of the local method resulting from an implementation of the density-fitting technique for all electron-repulsion integrals are discussed. Local fitting approximations lead to linear scaling of CPU time and disk space with

AXIOM

The Linear Scaling Semiempirical LocalSCF Method and the Variational Finite LMO Approximation,M) methods to computational studies of biomolecules it is necessary to significantly reduce their resource requirement. In this light semiempirical QM methods are particularly encouraging because of their modest computational cost combined with potentially high accuracy. However, even semiempirical

Allure

衰老