yi-fanli / abacus-develop Goto Github PK

WELOCOME TO THE "ABACUS" PROGRAM,
ABACUS IS AN ELECTRONIC STRUCTURE PACKAGE BASED ON DENSITY FUNCTIONAL THEORY.
ABACUS ADOPTS EITHER PLANE WAVE BASIS OR NUMERICAL ATOMIC ORBITALS.

THE WEBSITE OF ABACUS PROJECT IS http://abacus.ustc.edu.cn/

---------------------------------------------------------------------
ABACUS provides the following features and functionalities:

1. Ground-state total energy calculations using Kohn-Sham (KS) density functional theory
(DFT) with local-density, generalized gradient approximations (LDA/GGAs), and hybrid functionals 
(PBE0 and HSE06, only for LCAO).
2. Brillouin zone sampling using the Monkhorst-Pack special k-points.
3. Geometry relaxations with Conjugated Gradient (CG) and BFGS methods.
4. Semi-empirical van der Waals energy correction using the Grimme DFT-D2/D3 scheme.
5. NVT molecular dynamics simulation.
6. Stress calculations and cell relaxations.
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 analysis.
12. Projected density of states (PDOS).