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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, X. Liu, L. He, Ab initio electronic structure calculations based on numerical atomic orbitals: Basic formalisms and recent progresses, WIREs Comput. Mol. Sci., 14, e1637 (2024).
- 2. First generation of NAO bases:
- - M. Chen, G.-C. Guo, L. He, Systematically improvable optimized atomic basis sets for ab initio calculations, J. Phys.: Condens. Matter, 22, 445501 (2010).
- 3. Second generation of NAO bases:
- - P. Lin, X. Ren, L. He, Strategy for constructing compact numerical atomic orbital basis sets by incorporating the gradients of reference wavefunctions, Phys. Rev. B, 103, 235131 (2021).
- 4. Hybrid functionals:
- - P. Lin, X. Ren, L. He, Accuracy of localized resolution of the identity in periodic hybrid functional calculations with numerical atomic orbitals, J. Phys. Chem. Lett., 11, 3082–3088 (2020).
ABACUS currently provides the following features and functionalities:
1. Three types of supported basis sets: pw, LCAO, and LCAO-in-pw.
2. Ground-state total energy calculations using Kohn-Sham (KS) density functional theory (DFT) with local-density, generalized gradient approximations (LDA/GGAs), Meta-GGA(requires LIBXC), and hybrid functionals (PBE0 and HSE06, only for LCAO).
3. Geometry relaxations with Conjugated Gradient (CG), BFGS, and FIRE methods.
4. Semi-empirical van der Waals energy correction using the Grimme DFT-D2/D3 scheme.
5. NVT and NVE molecular dynamics simulation. AIMD, DP potential, LJ potential are supported.
6. Stress calculation and cell relaxation.
7. Electric polarization calculation using Berry Phase theory.
8. Interface to the Wannier90 package.
9. Real-time time dependent density functional theory (TDDFT).
10. Print-out of the electrostatic potential.
11. Mulliken charge analysis (only for LCAO).
12. Projected density of states (PDOS) (only for LCAO).
13. DFT+U calculation (only for LCAO).
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