i-PI 2.0: A universal force engine for advanced molecular simulations
i-PI 2.0: A universal force engine for advanced molecular simulations
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DOI：
10.1016/j.cpc.2018.09.020
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发表时间：
2019-03-01
影响因子：
6.3
通讯作者：
Ceriotti, Michele
中科院分区：
文献类型：
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作者：
Kapil, Venkat;Rossi, Mariana;Ceriotti, Michele
在过去的十年里，原子尺度的物质建模取得了巨大的进展。这一进展是由评估原子间作用力的方法的改进带来的，这些方法要么是明确地解决电子结构问题，要么是通过计算精确的近似解，以及利用Born-Oppenheimer （BO）力在BO势能表面上移动原子的技术的发展。由于这些发展，现在有可能确定稳定或亚稳态，样品构型与适当的热力学系综一致，并估计反应和相变的动力学。然而，在许多现有的电子结构和经验势代码中实施新的优化算法和/或采样技术时，往往会遇到瓶颈，从而减缓了进展。为了解决这个问题，我们发布了一个新版本的i-PI软件。该软件是一个易于扩展的框架，用于实现使用由外部驱动程序代码计算的原子间势和力的高级原子模拟技术。虽然代码的原始版本（Ceriotti et al., 2014）的开发重点是路径积分分子动力学技术，但i-PI的第二个版本不仅包含了几个新的高级路径积分方法，还提供了其他类型的算法。换句话说，i-PI正朝着成为一个通用力引擎的方向发展，它既模块化，又与计算势能面及其导数的驱动程序代码紧密耦合。程序摘要程序标题：i- pi程序文件doi: http://dx.doLorg/10.17632/x792grbm9g.1Licensing条款：GPLv3， mit编程语言：python外部例程/库：numpy问题性质：降低实现障碍，将最先进的采样和原子建模技术引入从头开始和经验潜力程序。解决方法：高级采样方法，包括路径积分分子动力学技术，在Python接口中实现。任何电子结构代码都可以被修补以接收来自Python接口的原子坐标，并返回用于整合运动方程，优化原子几何等的力和能量。限制：此代码不计算原子间势，尽管该分布包括示例驱动代码，可用于使用几个简单的模型力场来测试不同的技术。(C) 2018 Elsevier B.V.版权所有
Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explicitly, or by computing accurate approximations of the solution and by the development of techniques that use the Born-Oppenheimer (BO) forces to move the atoms on the BO potential energy surface. As a consequence of these developments it is now possible to identify stable or metastable states, to sample configurations consistent with the appropriate thermodynamic ensemble, and to estimate the kinetics of reactions and phase transitions. All too often, however, progress is slowed down by the bottleneck associated with implementing new optimization algorithms and/or sampling techniques into the many existing electronic-structure and empirical-potential codes. To address this problem, we are thus releasing a new version of the i-PI software. This piece of software is an easily extensible framework for implementing advanced atomistic simulation techniques using interatomic potentials and forces calculated by an external driver code. While the original version of the code (Ceriotti et al., 2014) was developed with a focus on path integral molecular dynamics techniques, this second release of i-PI not only includes several new advanced path integral methods, but also offers other classes of algorithms. In other words, i-PI is moving towards becoming a universal force engine that is both modular and tightly coupled to the driver codes that evaluate the potential energy surface and its derivatives.Program summaryProgram Title: i-PIProgram Files doi: http://dx.doLorg/10.17632/x792grbm9g.1Licensing provisions: GPLv3, MITProgramming language: PythonExternal routines/libraries: NumPyNature of problem: Lowering the implementation barrier to bring state-of-the-art sampling and atomistic modeling techniques to ab initio and empirical potentials programs.Solution method: Advanced sampling methods, including path-integral molecular dynamics techniques, are implemented in a Python interface. Any electronic structure code can be patched to receive the atomic coordinates from the Python interface, and to return the forces and energy that are used to integrate the equations of motion, optimize atomic geometries, etc.Restrictions: This code does not compute interatomic potentials, although the distribution includes sample driver codes that can be used to test different techniques using a few simple model force fields. (C) 2018 Elsevier B.V. All rights reserved.