Kang Sungwoo, Woo Jeheon, Kim Jaewook, Kim Hyeonsu, Kim Yongjun, Lim Jaechang, Choi Sunghwan, Kim Woo Youn
Department of Chemistry, KAIST, 291 Daehak-ro, Yuseong-gu, Daejeon 34141, South Korea.
National Institute of Supercomputing and Network, Korea Institute of Science and Technology Information, 245 Daehak-ro, Yuseong-gu, Daejeon 34141, South Korea.
J Chem Phys. 2020 Mar 31;152(12):124110. doi: 10.1063/5.0002959.
ACE-Molecule (advanced computational engine for molecules) is a real-space quantum chemistry package for both periodic and non-periodic systems. ACE-Molecule adopts a uniform real-space numerical grid supported by the Lagrange-sinc functions. ACE-Molecule provides density functional theory (DFT) as a basic feature. ACE-Molecule is specialized in efficient hybrid DFT and wave-function theory calculations based on Kohn-Sham orbitals obtained from a strictly localized exact exchange potential. It is open-source oriented calculations with a flexible and convenient development interface. Thus, ACE-Molecule can be improved by actively adopting new features from other open-source projects and offers a useful platform for potential developers and users. In this work, we introduce overall features, including theoretical backgrounds and numerical examples implemented in ACE-Molecule.
ACE分子（分子高级计算引擎）是一个用于周期性和非周期性系统的实空间量子化学软件包。ACE分子采用由拉格朗日-辛格函数支持的统一实空间数值网格。ACE分子将密度泛函理论（DFT）作为基本特性。ACE分子专门用于基于从严格局域化精确交换势获得的科恩-沙姆轨道进行高效的杂化DFT和波函数理论计算。它是面向开源的计算，具有灵活便捷的开发接口。因此，ACE分子可以通过积极采用其他开源项目的新特性来改进，并为潜在的开发者和用户提供一个有用的平台。在这项工作中，我们介绍了ACE分子的整体特性，包括理论背景和实现的数值示例。
