VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments
VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments
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VeloxChem：Python 驱动的密度泛函理论程序，用于高性能计算环境中的光谱模拟
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发表时间：
2019
期刊：
影响因子：
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通讯作者：
P. Norman
中科院分区：
文献类型：
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作者：
Ž. Rinkevičius;Xin Li;O. Vahtras;Karan Ahmadzadeh;Manuel Brand;Magnus Ringholm;N. List;Maximilian Scheurer;Mikael Scott;A. Dreuw;P. Norman
开发了一个名为VeloxChem的开源程序，用于在Hartree-Fock和Kohn-Sham密度泛函理论水平上计算电子真实的和复杂的线性响应函数。借助以Python/C++分层方式编写的面向对象的程序结构，VeloxChem能够在不牺牲计算效率的情况下实现新型科学方法的时间高效原型，因此可以常规处理涉及多达500个第二行原子（或约10，000个收缩和部分扩散的高斯基函数）的分子系统。此外，VeloxChem配备了一个可极化的嵌入方案，用于处理与环境的经典静电相互作用，而环境又由原子位点电荷和极化率建模。底层混合消息传递接口（MPI）/开放多处理（OpenMP）并行化方案使VeloxChem适合在高性能计算集群环境中执行，甚至在使用多达16，384个中央处理器（CPU）核心的情况下，显示出Fock矩阵构造的线性扩展能力。在收敛速度和总体计算成本方面，多频/梯度复线性响应方程求解器效率高，不仅可以计算传统光谱，如可见/紫外/X射线电子吸收和圆二色光谱，还可以计算超短弱激光脉冲产生的时间分辨线性响应信号。VeloxChem在GNU Lesser General Public License version 2.1（LGPLv2.1）许可下发布，并可从主页https://veloxchem.org下载。
An open‐source program named VeloxChem has been developed for the calculation of electronic real and complex linear response functions at the levels of Hartree–Fock and Kohn–Sham density functional theories. With an object‐oriented program structure written in a Python/C++ layered fashion, VeloxChem enables time‐efficient prototyping of novel scientific approaches without sacrificing computational efficiency, so that molecular systems involving up to and beyond 500 second‐row atoms (or some 10,000 contracted and in part diffuse Gaussian basis functions) can be routinely addressed. In addition, VeloxChem is equipped with a polarizable embedding scheme for the treatment of the classical electrostatic interactions with an environment that in turn is modeled by atomic site charges and polarizabilities. The underlying hybrid message passing interface (MPI)/open multiprocessing (OpenMP) parallelization scheme makes VeloxChem suitable for execution in high‐performance computing cluster environments, showing even slightly beyond linear scaling for the Fock matrix construction with use of up to 16,384 central processing unit (CPU) cores. An efficient—with respect to convergence rate and overall computational cost—multifrequency/gradient complex linear response equation solver enables calculations not only of conventional spectra, such as visible/ultraviolet/X‐ray electronic absorption and circular dichroism spectra, but also time‐resolved linear response signals as due to ultra‐short weak laser pulses. VeloxChem distributed under the GNU Lesser General Public License version 2.1 (LGPLv2.1) license and made available for download from the homepage https://veloxchem.org.