BDF: A relativistic electronic structure program package

• Published in: The Journal of chemical physics Vol. 152; no. 6; pp. 064113 - 64123
• Main Authors: Zhang, Yong, Suo, Bingbing, Wang, Zikuan, Zhang, Ning, Li, Zhendong, Lei, Yibo, Zou, Wenli, Gao, Jun, Peng, Daoling, Pu, Zhichen, Xiao, Yunlong, Sun, Qiming, Wang, Fan, Ma, Yongtao, Wang, Xiaopeng, Guo, Yang, Liu, Wenjian
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 14.02.2020
• Subjects: Configuration interaction; Density functional theory; Eigenvalues; Electronic structure; Excitation; Hamiltonian functions; Heavy elements; Magnetic properties; Organic chemistry; Perturbation theory; Quantum chemistry; Relativism; Relativistic effects; Self consistent fields; Theory; Time dependence; Wave functions
• ISSN: 0021-9606; 1089-7690; 1089-7690
• DOI: 10.1063/1.5143173

The BDF (Beijing Density Functional) program package is in the first place a platform for theoretical and methodological developments, standing out particularly in relativistic quantum chemical methods for chemistry and physics of atoms, molecules, and periodic solids containing heavy elements. These include the whole spectrum of relativistic Hamiltonians and their combinations with density functional theory for the electronic structure of ground states as well as time-dependent and static density functional linear response theories for electronically excited states and electric/magnetic properties. However, not to be confused by its name, BDF nowadays comprises also of standard and novel wave function-based correlation methods for the ground and excited states of strongly correlated systems of electrons [e.g., multireference configuration interaction, static–dynamic–static configuration interaction, static–dynamic–static second-order perturbation theory, n-electron valence second-order perturbation theory, iterative configuration interaction (iCI), iCI with selection plus PT2, and equation-of-motion coupled-cluster]. Additional features of BDF include a maximum occupation method for finding excited states of Hartree–Fock/Kohn–Sham (HF/KS) equations, a very efficient localization of HF/KS and complete active space self-consistent field orbitals, and a unique solver for exterior and interior roots of large matrix eigenvalue problems.