activity
20122026
most citedSystematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation Theory

82 citations · 206 across the 17 of their papers we have counts for

collaborators
Showing 2015Show all

2 papers · 1 filter

cs.DC2015★ 7 cited

Enhancing the scalability and load balancing of the parallel selected inversion algorithm via tree-based asynchronous communication

Mathias Jacquelin, Lin Lin, Nathan Wichmann +1

We develop a method for improving the parallel scalability of the recently developed parallel selected inversion algorithm [Jacquelin, Lin and Yang 2014], named PSelInv, on massive…

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…