Skip to content

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

License

Notifications You must be signed in to change notification settings

darelbeida/abacus-develop

 
 

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

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

---------------------------------------------------------------------
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).

About

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

Resources

License

Stars

Watchers

Forks

Releases

No releases published

Packages

 
 
 

Languages

  • C++ 96.5%
  • Python 1.3%
  • Shell 1.2%
  • Other 1.0%