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. Ground-state total energy calculations using Kohn-Sham (KS) density functional theory (DFT) with local-density or generalized gradient approximations (LDA/GGAs).
2. Brillouin zone sampling using the Monkhorst-Pack special k-points.
3. Geometry relaxation with both Conjugated Gradient (CG) and BFGS methods.
4. Semi-empirical van der Waals energy correction using the Grimme DFT-D methods, including D2 , D3(0) and D3(BJ).
5. NVT molecular dynamics simulation using the Nose-Hoover thermostat.
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. Electrostatic potential.
11. Mulliken charge.
12. Projected density of states (PDOS).
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