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

運(yùn)氣

Challenges and Advances in Computational Chemistry and Physicshttp://image.papertrans.cn/l/image/586484.jpg

Amendment

978-94-007-3556-9Springer Science+Business Media B.V. 2011

無(wú)法破譯

討人喜歡

Original

Plane-Wave Based Low-Scaling Electronic Structure Methods for Molecules,eriodic, and are better suited for infinite periodic systems than for molecules. Nevertheless, they can be successfully applied to molecules, and lead to large performance gains. The open problems in the field are discussed.

STELL

Divide-and-Conquer Approaches to Quantum Chemistry: Theory and Implementation,ational time achieves near-linear scaling with respect to the system size [.(..)] and the required memory and scratch sizes are hardly dependent on the system size [.(..)]. Numerical assessments also revealed the reliability of the DC methods.

BILK

neutral-posture

aquatic

Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic Structure Methods, up to about 100 or 200 atoms. In particular, it is important to test new algorithms with respect to their efficiency in conjunction with basis sets and integral thresholds that are appropriate for actual application work. Some numerical examples for efficiency and accuracy of the methods that are discussed are provided.

誘拐