shunsunsun / abacus-develop Goto Github PK

WELOCOME TO THE "ABACUS" PROGRAM

THE PROJECT STARTS FROM https://github.com/abacusmodeling/abacus-develop,
WHERE MORE INFORMATION CAN BE FOUND.

ABACUS IS AN ELECTRONIC STRUCTURE PACKAGE BASED ON DENSITY FUNCTIONAL THEORY.
ABACUS ADOPTS EITHER PLANE WAVE BASIS OR NUMERICAL ATOMIC ORBITALS

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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).