210 citations · 1k across the 42 of their papers we have counts for
8 papers · 1 filter
Ab initio study of strain-driven vacancy clustering in aluminum
Sayan Bhowmik, Abhiraj Sharma, Andrew J. Medford +2
We present a first principles investigation of strain-driven vacancy clustering in aluminum. Specifically, we perform Kohn-Sham density functional theory calculations to study the…
Assessing the source of error in the Thomas-Fermi-von Weizsäcker density functional
Bishal Thapa, Xin Jing, John E. Pask +2
We investigate the source of error in the Thomas-Fermi-von Weizsäcker (TFW) density functional relative to Kohn-Sham density functional theory (DFT). In particular, through numeric…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First Principles and Classical Reactive Molecular Dynamics
Mitchell T. Ong, Osvalds Verners, Erik W. Draeger +3
Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates…
Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations
Yunfeng Cai, Zhaojun Bai, John E. Pask +1
The iterative diagonalization of a sequence of large ill-conditioned generalized eigenvalue problems is a computational bottleneck in quantum mechanical methods employing a nonorth…
Linear scaling solution of the all-electron Coulomb problem in solids
J. E. Pask, N. Sukumar, S. E. Mousavi
We present a linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. The resulting method is systematically improvable and well suite…