4 citations · 5 across the 2 of their papers we have counts for
3 papers
physics.comp-ph2020★ 1 cited
Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals
Peize Lin, Xinguo Ren, Lixin He
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic…
physics.comp-ph2019
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective
Chengqiang Lu, Qi Liu, Chao Wang +3
Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and subst…
cond-mat.mtrl-sci2015★ 4 cited
Large-scale ab initio simulations based on systematically improvable atomic basis
Pengfei Li, Xiaohui Liu, Mohan Chen +5
We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techn…