74 citations · 120 across the 9 of their papers we have counts for
10 papers
Extreme-Scale Linear-Scaling Kohn-Sham DFT at 100 Million Atoms: Bridging Quantum Simulations and Experiments
Qimen Xu, Yu Zhang, Dixing Ni +11
Kohn-Sham density functional theory (DFT) remains the workhorse of ab initio materials simulation, yet cubic computational and quadratic memory scaling have confined calculations t…
Self-consistent convolutional density functional approximations: Application to adsorption at metal surfaces
Sushree Jagriti Sahoo, Qimen Xu, Xiangyun Lei +5
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but near…
Version 2.0.0 -- SPARC: Simulation Package for Ab-initio Real-space Calculations
Boqin Zhang, Xin Jing, Qimen Xu +8
SPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn-Sham density functional theory calculations. Version 2.0.0 of the s…
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…
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…
SPARC: Simulation Package for Ab-initio Real-space Calculations
Qimen Xu, Abhiraj Sharma, Benjamin Comer +5
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecule…
M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations
Qimen Xu, Abhiraj Sharma, Phanish Suryanarayana
We present M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. It can perform pseudopotential spin-polarized and unpolarized Kohn-Sham Density Functional Theo…
On preconditioning the self-consistent field iteration in real-space Density Functional Theory
Shashikant Kumar, Qimen Xu, Phanish Suryanarayana
We present a real-space formulation for isotropic Fourier-space preconditioners used to accelerate the self-consistent field iteration in Density Functional Theory calculations. Sp…
Discrete discontinuous basis projection method for large-scale electronic structure calculations
Qimen Xu, Phanish Suryanarayana, John E. Pask
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that mus…