Elongation Method: Towards Linear Scaling for Electronic Structure of Random Polymers and other Quasilinear Materials

2011 ◽  
pp. 175-198 ◽  
Author(s):  
Feng Long Gu ◽  
Bernard Kirtman ◽  
Yuriko Aoki
Keyword(s):  
Electronic Structure ◽  
Linear Scaling ◽  
Elongation Method

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

2007 ◽  
Vol 126 (15) ◽  
pp. 154108 ◽  
Author(s):  
Sonia Coriani ◽  
Stinne Høst ◽  
Branislav Jansík ◽  
Lea Thøgersen ◽  
Jeppe Olsen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Linear Scaling ◽  
Molecular Response ◽  
Response Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Linear Scaling Method for Phonon Calculations from Electronic Structure

1995 ◽  
Vol 75 (7) ◽  
pp. 1324-1327 ◽  
Author(s):  
Pablo Ordejón ◽  
David A. Drabold ◽  
Richard M. Martin ◽  
Satoshi Itoh
Keyword(s):  
Electronic Structure ◽  
Linear Scaling ◽  
Scaling Method

A Novel Scheme for Accurate Md Simulations of Large Systems

1997 ◽  
Vol 491 ◽  
Author(s):  
Alessandro De Vita ◽  
Roberto Car
Keyword(s):  
Electronic Structure ◽  
Material Science ◽  
Tight Binding ◽  
Md Simulations ◽  
Model Potential ◽  
Black Box ◽  
Linear Scaling ◽  
Large Systems ◽  
Large Material ◽  
Ab Initio Models

ABSTRACTWe present a simple and informationally efficient approach to electronic-structure-based simulations of large material science systems. The algorithm is based on a flexible embedding scheme, in which the parameters of a model potential are fitted at run time to some precise information relevant to localised portions of the system. Such information is computed separately on small subsystems by electronic-structure “black box” subprograms, e.g. based on tight-binding and/or ab initio models. The scheme allows to enforce electronic structure precision only when and where needed, and to minimise the computed information within a desired accuracy, which can be systematically controlled. Moreover, it is inherently linear scaling, and highly suitable for modern parallel platforms, including those based on non-uniform processing. The method is demonstrated by performing computations of tight-binding accuracy on solid state systems in the ten thousand atoms size scale.

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