An empirical extrapolation scheme for efficient treatment of induced dipoles.
An empirical extrapolation scheme for efficient treatment of induced dipoles.
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DOI：
10.1063/1.4964866
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发表时间：
2016-10
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影响因子：
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通讯作者：
Andrew C. Simmonett;Frank C. Pickard;J. Ponder;B. Brooks
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文献类型：
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作者：
Andrew C. Simmonett;Frank C. Pickard;J. Ponder;B. Brooks
许多尖端力场包括极化，以提高其精度和适用范围。在这项工作中，我们开发了有效的策略，诱导偶极极化方法。通过拟合各种阶次的微扰理论（PT）偶极子到不同的训练集，我们到达了一个家庭的完全解析的方法-其第n阶被称为OPTn -跨越整个频谱的极化方法从快速零阶的方法，忽略相互偶极耦合，接近完全变分的方法在高阶。我们的训练集包含许多PT系列发散的困难情况，我们证明了我们的OPTn方法在这些情况下仍然可以提供出色的结果。我们的测试表明，OPTn方法表现出快速收敛到精确的答案，每个增加PT阶。四阶OPT 4方法，其成本与领先的共轭梯度法的三次迭代相当，是一个特别有前途的候选者，可用作现有求解器的直接替代，无需进一步参数化。
Many cutting edge force fields include polarization, to enhance their accuracy and range of applicability. In this work, we develop efficient strategies for the induced dipole polarization method. By fitting various orders of perturbation theory (PT) dipoles to a diverse training set, we arrive at a family of fully analytic methods - whose nth order is referred to OPTn - that span the full spectrum of polarization methods from the fast zeroth-order approach that neglects mutual dipole coupling, approaching the fully variational approach at high order. Our training set contains many difficult cases where the PT series diverges, and we demonstrate that our OPTn methods still deliver excellent results in these cases. Our tests show that the OPTn methods exhibit rapid convergence towards the exact answer with each increasing PT order. The fourth order OPT4 method, whose costs are commensurate with three iterations of the leading conjugate gradient method, is a particularly promising candidate to be used as a drop-in replacement for existing solvers without further parameterization.