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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, Univ-

ersity of Science and Technology of China (USTC) - Computer Network and Information Center, Chinese of Academy (CNIC of CAS).

ABACUS uses norm-conserving pseudopotentials to describe the interaction between nuclear ions and valence electrons. As its name indicates, ABACUS primarily employs numerically tabulated atom-centered orbitals as the basis functions to expand electronic wave functions. These basis functions are generated using an optimization scheme developed by Chen, Guo, and He(CGH) early on, and they form a series of hierarchical basis sets, through which the computational accuracy can be systematically improved. Besides atomic basis sets, ABACUS also offers the plane-wave basis set option. This dual basis-set feature allows for a convenient consistency accuracy check within ABACUS.

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 gene-

ralized 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.


Other functionalities including hybrid density functionals and time-dependent DFT are under active development,and will

be available in future releases.


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