VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments,Wiley Interdisciplinary Reviews: Computational Molecular Science

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VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2019-12-11 , DOI: 10.1002/wcms.1457
Zilvinas Rinkevicius _{1,

2} , Xin Li ₁ , Olav Vahtras ₁ , Karan Ahmadzadeh ₁ , Manuel Brand ₁ , Magnus Ringholm ₁ , Nanna Holmgaard List _{3,

4} , Maximilian Scheurer ₅ , Mikael Scott ₅ , Andreas Dreuw ₅ , Patrick Norman ₁

Affiliation

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.

中文翻译：

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

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实线性和复杂线性响应函数。借助以Python / C ++分层方式编写的面向对象程序结构，VeloxChem可以在不牺牲计算效率的情况下对新颖的科学方法进行高效的原型设计，从而使涉及多达500个以上第二行原子（或约10,000个收缩的原子）的分子系统并可以部分解决弥散高斯基函数）。此外，VeloxChem配备了可极化的嵌入方案，可用于处理经典的静电相互作用，并通过原子位电荷和极化率模拟环境。底层的混合消息传递接口（MPI）/开放式多处理（OpenMP）并行化方案使VeloxChem适合在高性能计算集群环境中执行，对于使用多达16,384个中央处理单元的Fock矩阵结构，其线性扩展甚至超出了线性扩展范围。（CPU）核心。就收敛速度和整体计算成本而言，高效的多频/梯度复线性响应方程求解器不仅可以计算常规光谱，例如可见/紫外/ X射线电子吸收和圆二色性光谱，还可以进行时间解析由于超短弱激光脉冲而产生的线性响应信号。VeloxChem根据GNU通用通用公共许可证版本2.1（LGPLv2。

更新日期：2019-12-11

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