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2020.12.10
ABACUS v2.1.0

Version 2.1.0 is released!

 
 
2019.06.06
ABACUS v2.0.0
 
 
2016.12.19
ABACUS v1.0.1
 
 
 
 
 
 

 

 

 

 

 

 

 

 

 

 

 

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. emi-emperical 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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