Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives

详细信息    查看全文

• 作者：Filippo Lipparini ; Benjamin Stamm ; Eric Canc猫s ; Yvon Maday ; Benedetta Mennucci
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2013
• 出版时间：August 13, 2013
• 年：2013
• 卷：9
• 期：8
• 页码：3637-3648
• 全文大小：586K
• 年卷期：v.9,no.8(August 13, 2013)
• ISSN：1549-9626

文摘

In this contribution, an efficient, parallel, linear scaling implementation of the conductor-like screening model (COSMO) is presented, following the domain decomposition (dd) algorithm recently proposed by three of us. The implementation is detailed and its linear scaling properties, both in computational cost and memory requirements, are demonstrated. Such behavior is also confirmed by several numerical examples on linear and globular large-sized systems, for which the calculation of the energy and of the forces is achieved with timings compatible with the use of polarizable continuum solvation for molecular dynamics simulations.