Real space electrostatics for multipoles. I. Development of methods.
Real space electrostatics for multipoles. I. Development of methods.
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真实空间多极静电学。
DOI：
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发表时间：
2014
影响因子：
4.4
通讯作者：
K. E. Newman
中科院分区：
文献类型：
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作者：
Madan Lamichhane;J. Gezelter;K. E. Newman
我们已经扩展了原来的阻尼移力（DSF）的静电内核，并已能够推导出三个新的静电势高阶多极子的截断泰勒展开的基础上的截止半径。这些包括一个转移的潜力（SP），推广沃尔夫方法的点多极，泰勒转移力（TSF）和梯度转移力（GSF）的潜力，都是广义的DSF静电多极。我们发现，每一个不同的取向的贡献需要一个单独的径向函数，以确保成对的能量，力和扭矩都消失在截止半径。在本文中，我们提出了新的模型的能量，力和扭矩的表达式，并比较这些真实空间的相互作用模型，有序阵列的多极子的精确结果。我们发现，GSF和SP方法迅速收敛到正确的晶格能有序的偶极和四极阵列，而TSF是太严重的近似提供准确的收敛晶格能。由于实空间方法可以线性缩放系统大小，SP和GSF是有吸引力的选择，分别为大型蒙特卡罗和分子动力学模拟。
We have extended the original damped-shifted force (DSF) electrostatic kernel and have been able to derive three new electrostatic potentials for higher-order multipoles that are based on truncated Taylor expansions around the cutoff radius. These include a shifted potential (SP) that generalizes the Wolf method for point multipoles, and Taylor-shifted force (TSF) and gradient-shifted force (GSF) potentials that are both generalizations of DSF electrostatics for multipoles. We find that each of the distinct orientational contributions requires a separate radial function to ensure that pairwise energies, forces, and torques all vanish at the cutoff radius. In this paper, we present energy, force, and torque expressions for the new models, and compare these real-space interaction models to exact results for ordered arrays of multipoles. We find that the GSF and SP methods converge rapidly to the correct lattice energies for ordered dipolar and quadrupolar arrays, while the TSF is too severe an approximation to provide accurate convergence to lattice energies. Because real-space methods can be made to scale linearly with system size, SP and GSF are attractive options for large Monte Carlo and molecular dynamics simulations, respectively.
影响因子：
5.5
作者：
Ren, Pengyu;Wu, Chuanjie;Ponder, Jay W.
通讯作者：
Ponder, Jay W.
DOI：
10.1021/jp910674d
发表时间：
2010-03-04
期刊：
The journal of physical chemistry. B
影响因子：
--
作者：
Ponder JW;Wu C;Ren P;Pande VS;Chodera JD;Schnieders MJ;Haque I;Mobley DL;Lambrecht DS;DiStasio RA Jr;Head-Gordon M;Clark GN;Johnson ME;Head-Gordon T
通讯作者：
Head-Gordon T