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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…