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ABACUS v2.0.0

ABACUS version 2.0.0 is updated for download!

ABACUS v1.0.1

ABACUS version 1.0.1 is updated for download!













ABACUS (Atomic-orbtial 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-emperical van der Waals energy correction using the Grimme DFT-D2 scheme.

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.



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