LibSC: Library for Scaling Correction Methods in Density Functional Theory.

Journal Article (Journal Article)

In recent years, a series of scaling correction (SC) methods have been developed in the Yang laboratory to reduce and eliminate the delocalization error, which is an intrinsic and systematic error existing in conventional density functional approximations (DFAs) within density functional theory (DFT). On the basis of extensive numerical results, the SC methods have been demonstrated to be capable of reducing the delocalization error effectively and producing accurate descriptions for many critical and challenging problems, including the fundamental gap, photoemission spectroscopy, charge transfer excitations, and polarizability. In the development of SC methods, the SC methods were mainly implemented in the QM4D package that was developed in the Yang laboratory for research development. The heavy dependency on the QM4D package hinders the SC methods from access by researchers for broad applications. In this work, we developed a reliable and efficient implementation, LibSC, for the global scaling correction (GSC) method and the localized orbital scaling correction (LOSC) method. LibSC will serve as a lightweight and open-source library that can be easily accessed by the quantum chemistry community. The implementation of LibSC is carefully modularized to provide the essential functionalities for conducting calculations of the SC methods. In addition, LibSC provides simple and consistent interfaces to support multiple popular programing languages, including C, C++, and Python. In addition to the development of the library, we also integrated LibSC with two popular and open-source quantum chemistry packages, the Psi4 package and the PySCF package, which provides immediate access for general users to perform calculations with SC methods.

Full Text

Duke Authors

Cited Authors

  • Mei, Y; Yu, J; Chen, Z; Su, NQ; Yang, W

Published Date

  • February 2022

Published In

Volume / Issue

  • 18 / 2

Start / End Page

  • 840 - 850

PubMed ID

  • 35060732

Pubmed Central ID

  • PMC9372917

Electronic International Standard Serial Number (EISSN)

  • 1549-9626

International Standard Serial Number (ISSN)

  • 1549-9618

Digital Object Identifier (DOI)

  • 10.1021/acs.jctc.1c01058

Language

  • eng