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16.12.19
ABACUS V1.0.1

ABACUS version1.0.1 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, University of Science and Technology of China (USTC) - C-

omputer Network and Information Center, Chinese of Academy (CNIC of CAS).

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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.

 

 

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