ABACUS Today is:




ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) is an open-source computer code package aiming for large-scale electronic-structure simulations from first principles, developed at the Key Laboratory of Quantum Information and Supercomputing Center, University of Science and Technology of China (USTC) - Computer Network and Information Center, Chinese of Academy (CNIC of CAS).


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, only for PW), and hybrid functionals (PBE0 and HSE06, only for LCAO and currently under test).

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).



More about features and functionalities >>

User's guide Pseudopotential