Software news and update a flexible implementation of frozen-density embedding for use in multilevel Simulations

被引：151

作者：

Jacob, Christoph R. ^{[1
]}

Neugebauer, Johannes ^{[2
]}

Visscher, Lucas ^{[1
]}

机构：

[1] Vrije Univ Amsterdam, Fac Sci, Dept Theoret Chem, NL-1081 HV Amsterdam, Netherlands

[2] ETH, Phys Chem Lab, CH-8093 Zurich, Switzerland

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2008年 / 29卷 / 06期

关键词：

frozen-density embedding; density-functional theory; ADF; multilevel methods; QM/QM methods;

D O I：

10.1002/jcc.20861

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new implementation of frozen-density embedding (FDE) in the Amsterdam Density Functional (ADF) program package is presented. FDE is based on a subsystem formulation of density-functional theory (DFT), in which a large system is assembled from an arbitrary number of subsystems, which are coupled by an effective embedding potential. The new implementation allows both an optimization of all subsystems as a linear-scaling alternative to a conventional DFT treatment, the calculation of one active fragment in the presence of a frozen environment, and intermediate setups, in which individual subsystems are fully optimized, partially optimized, or completely frozen. It is shown how this flexible setup can facilitate the application of FDE in multilevel simulations. (c) 2007 Wiley Periodicals, Inc.

引用

页码：1011 / 1018

页数：8

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