Multipolar Ewald methods, 1: theory, accuracy, and performance.
Multipolar Ewald methods, 1: theory, accuracy, and performance.
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DOI：
10.1021/ct5007983
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发表时间：
2015-02-10
影响因子：
5.5
通讯作者：
York, Darrin M.
中科院分区：
文献类型：
--
作者：
Giese, Timothy J.;Panteva, Maria T.;Chen, Haoyuan;York, Darrin M.
Ewald，粒子网格Ewald（PME），快速傅立叶泊松（FFP）方法的开发系统组成的球形多极矩展开。一个统一的方程组推导出，利用球面张量梯度算子形式主义在真实的空间和倒易空间，允许扩展到任意多极秩序。这些方法的实施到一个新的线性标度修改的“分而治之”（mDC）量子力学力场进行了讨论。作为多极展开阶数的函数，比较了三种方法的评估时间和相对力误差。时间和误差也比较的上下文中的量子力学力场，它遇到的主要错误有关的质量再现静电力为一个给定的密度矩阵和二次误差产生的传播近似静电到自洽场的程序，这产生一个收敛的，变的，但仍然近似的密度矩阵。凝聚相模拟的mDC水模型进行多极PME方法和静电截止方法相比，这是人为地增加水的密度和蒸发热相对于充分的静电处理。
The Ewald, Particle Mesh Ewald (PME), and Fast Fourier–Poisson (FFP) methods are developed for systems composed of spherical multipole moment expansions. A unified set of equations is derived that takes advantage of a spherical tensor gradient operator formalism in both real space and reciprocal space to allow extension to arbitrary multipole order. The implementation of these methods into a novel linear-scaling modified “divide-and-conquer” (mDC) quantum mechanical force field is discussed. The evaluation times and relative force errors are compared between the three methods, as a function of multipole expansion order. Timings and errors are also compared within the context of the quantum mechanical force field, which encounters primary errors related to the quality of reproducing electrostatic forces for a given density matrix and secondary errors resulting from the propagation of the approximate electrostatics into the self-consistent field procedure, which yields a converged, variational, but nonetheless approximate density matrix. Condensed-phase simulations of an mDC water model are performed with the multipolar PME method and compared to an electrostatic cutoff method, which is shown to artificially increase the density of water and heat of vaporization relative to full electrostatic treatment.
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影响因子：
4.4
作者：
Cisneros, G. Andres;Piquemal, Jean-Philip;Darden, Thomas A.
通讯作者：
Darden, Thomas A.
显式极化：用于开发下一代力场的量子机械框架。
影响因子：
18.3
作者：
Gao, Jiali;Truhlar, Donald G.;Wang, Yingjie;Mazack, Michael J. M.;Loeffler, Patrick;Provorse, Makenzie R.;Rehak, Pavel
通讯作者：
Rehak, Pavel
影响因子：
4.4
作者：
ESSMANN, U;PERERA, L;PEDERSEN, LG
通讯作者：
PEDERSEN, LG
DOI：
10.1098/rspa.1983.0077
发表时间：
1983-01-01
期刊：
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
影响因子：
--
作者：
DELEEUW, SW;PERRAM, JW;SMITH, ER
通讯作者：
SMITH, ER
影响因子：
5.5
作者：
Gaus, Michael;Goez, Albrecht;Elstner, Marcus
通讯作者：
Elstner, Marcus