140 citations · 1k across the 66 of their papers we have counts for
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SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
Tian Tian, Lucas R Timmerman, Shashikant Kumar +3
Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations…
Kohn-Sham accuracy from orbital-free density functional theory via -machine learning
Shashikant Kumar, Xin Jing, John E. Pask +2
We present a -machine learning model for obtaining Kohn-Sham accuracy from orbital-free density functional theory (DFT) calculations. In particular, we employ a machine learned…
Soft and transferable pseudopotentials from multi-objective optimization
Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford +1
Ab initio pseudopotentials are a linchpin of modern molecular and condensed matter electronic structure calculations. In this work, we employ multi-objective optimization to maximi…
On the calculation of phonons in real-space density functional theory
Abhiraj Sharma, Phanish Suryanarayana
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlat…
Real-space density kernel method for Kohn-Sham density functional theory calculations at high temperature
Qimen Xu, Xin Jing, Boqin Zhang +2
Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute…
Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals
Carlos M. Diaz, Phanish Suryanarayana, Qimen Xu +3
Most widely used density functional approximations suffer from self-interaction (SI) error, which can be corrected using the Perdew-Zunger (PZ) self-interaction correction (SIC). W…
Equation of state of warm-dense boron nitride combining computation, modeling, and experiment
Shuai Zhang, Amy Lazicki, Burkhard Militzer +18
The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and expe…