Abacus

About Abacus

ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software package designed for large-scale electronic structure simulations from first principles. It has been developed by Prof. Lixin He's group at the Key Laboratory of Quantum Information, CAS, at the University of Science and Technology of China since 2007. Currently, developers from the Institute of Physics, CAS; Peking University; AISI Beijing; and the Hefei Institute of Artificial Intelligence are jointly contributing to the development of ABACUS. To cite ABACUS: 1. General purpose and algorithms:  P. Li, X. Liu, M. Chen, P. Lin, X. Ren, L. Lin, C. Yang, L. He, Large-scale ab initio simulations based on systematically improvable atomic basis, Comput. Mater. Sci., 112, 503–517 (2016):.  P. Lin, X. Ren,

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