activity
20102026
most citedNumerical methods for a Kohn-Sham density functional model based on optimal transport

34 citations · 119 across the 36 of their papers we have counts for

collaborators
Showing 2018Show all

2 papers · 1 filter

math.NA2018★ 17 cited

Adaptive QM/MM Coupling for Crystalline Defects

Huajie Chen, Mingjie Liao, Hao Wang +2

QM (quantum mechenics) and MM (molecular mechenics) coupling methods are widely used in simulations of crystalline defects. In this paper, we construct a residual based a posterior…

math.NA2018★ 15 cited

Plane Wave Methods for Quantum Eigenvalue Problems of Incommensurate Systems

Yuzhi Zhou, Huajie Chen, Aihui Zhou

We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problem of incommensurate systems. Unlike the conventional practice that approximat…