計算軟件

ABACUS

時間:2015-11-20  來源: 文本大小:【 |  | 】  【打印

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) - Center of Scientific Computing Applications & Research, Chinese Academy of Sciences(COSCAR of CAS)- 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.

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