How to Cite

The following references are required to be cited when using ABACUS. Specifically:

• For general purpose:

  Mohan Chen, G. C. Guo, and Lixin He. “Systematically improvable optimized atomic basis sets for ab initio calculations.” Journal of Physics: Condensed Matter 22.44 (2010): 445501.

  Pengfei Li, et al. “Large-scale ab initio simulations based on systematically improvable atomic basis.” Computational Materials Science 112 (2016): 503-517.

• If Stochastic DFT is used:

  Qianrui Liu, and Mohan Chen. “Plane-Wave-Based Stochastic-Deterministic Density Functional Theory for Extended Systems.” https://arxiv.org/abs/2204.05662.

• If DFT+U is used:

  Xin Qu, et al. “DFT+ U within the framework of linear combination of numerical atomic orbitals.” The Journal of Chemical Physics (2022).

• If second generation numerical orbital basis is used:

  Peize Lin, Xinguo Ren, and Lixin He. “Strategy for constructing compact numerical atomic orbital basis sets by incorporating the gradients of reference wavefunctions.” Physical Review B 103.23 (2021): 235131.

• If berry curvature calculation is used in LCAO base:

  Gan Jin, Daye Zheng, and Lixin He. “Calculation of Berry curvature using non-orthogonal atomic orbitals.” Journal of Physics: Condensed Matter 33.32 (2021): 325503.

• If DeePKS is used:

  Wenfei Li, Qi Ou, et al. “DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials.” https://arxiv.org/abs/2206.10093.

• If hybrid functional is used:

  Peize Lin, Xinguo Ren, and Lixin He. “Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals.” Journal of Chemical Theory and Computation 2021, 17(1), 222–239.

  Peize Lin, Xinguo Ren, and Lixin He. “Accuracy of Localized Resolution of the Identity in Periodic Hybrid Functional Calculations with Numerical Atomic Orbitals.” Journal of Physical Chemistry Letters 2020, 11, 3082-3088.