EXTENDED ABSTRACT: ABACUS (Atomic-based Ab-initio Computation at USTC) is a domestically developed, opensource first-principles calculation software with proprietary intellectual property rights [1,2]. Since its release, ABACUS has been continually optimized in terms of computational stability, efficiency, and feature expansion, achieving significant progress and evolving into a competitive research tool. Compared to leading international first-principles software, ABACUS offers distinct advantages in several aspects. By integrating with a wide range of post-processing materials software, ABACUS has further enhanced its capabilities, establishing a comprehensive materials computation platform that meets diverse research needs. In this presentation, I will discuss ABACUS's development, current strengths, future plans, and the challenges it may face in the future.
Keywords: First-principles software; proprietary intellectual property rights; ABACUS; materials computation platform
REFERENCES:
[1] P. Li, X. Liu, M. Chen, P. Lin, X. Ren, L. Lin, C. Yang, and L. He, Large scale ab initio simulations based on systematically improvable atomic basis, Comput. Mater. Sci. 112, (2016) 503–517.
[2] Peize Lin, Xinguo Ren, Xiaohui Liu, and Lixin He, Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses, WIREs Comput Mol Sci. 14 (2024) e168
Professor Lixin He earned his Ph.D. from Rutgers University and completed postdoctoral research at the National Renewable Energy Laboratory (NREL). He is currently a professor at the School of Physics, University of Science and Technology of China. He has been actively involved in computational condensed matter physics for many years and served as the chief expert for the Ministry of Science and Technology's quantum control project on "The Physical Realization of Key Devices for Quantum Communication Networks and Quantum Simulation." Professor He led the development of the ABACUS first-principles calculation software.