Accurate approximations of density functional theory for large systems with applications to defects in crystalline solids
Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics
Version 2.0.0 -- M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations
On the bending of rectangular atomic monolayers along different directions: an ab initio study
Soft and transferable pseudopotentials from multi-objective optimization
Ab initio study on the electromechanical response of Janus transition metal dihalide nanotubes
Roadmap on Electronic Structure Codes in the Exascale Era
Pseudodiagonalization Method for Accelerating Nonlinear Subspace Diagonalization in Density Functional Theory
Strain engineering of Janus transition metal dichalcogenide nanotubes: An ab intio study
Comment on "Direct and Converse Flexoelectricity in Two-Dimensional Materials"
Real-space density functional perturbation theory for phonons
Real-space density kernel method for Kohn-Sham density functional theory calculations at high temperature
Ab-initio investigation of finite size effects in rutile titania nanoparticles with semilocal and nonlocal density functionals
Elastic properties of Janus transition metal dichalcogenide nanotubes from first principles
Accurate parametrization of the kinetic energy functional for calculations using exact exchange
Torsional strain engineering of transition metal dichalcogenide nanotubes: An ab initio study
SPARC: Simulation Package for Ab-initio Real-space Calculations
Torsional moduli of transition metal dichalcogenide nanotubes from first principles
Transversal flexoelectric coefficient for nanostructures at finite deformations from first principles
Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals
Development of a Multiphase Beryllium Equation of State and Physics-based Variations
Flexoelectricity in atomic monolayers from first principles
Real-space density functional theory adapted to cyclic and helical symmetry: Application to torsional deformation of carbon nanotubes
Real-space formulation of the stress tensor for O(N) density functional theory: application to high temperature calculations
Bending moduli for forty-four select atomic monolayers from first principles
M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations
Accelerated fixed-point formulation of Topology Optimization: application to compliance minimization problems
On preconditioning the self-consistent field iteration in real-space Density Functional Theory
Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group IV nanotubes
Electronic structure study regarding the influence of macroscopic deformations on the vacancy formation energy in aluminum
Equation of state of warm-dense boron nitride combining computation, modeling, and experiment
Alternating Anderson–Richardson method: An efficient alternative to preconditioned Krylov methods for large, sparse linear systems
On the calculation of the stress tensor in real-space Kohn-Sham density functional theory
Discrete discontinuous basis projection method for large-scale electronic structure calculations
Bloch wave framework for structures with nonlocal interactions: Application to the design of origami acoustic metamaterials
On real-space Density Functional Theory for non-orthogonal crystal systems: Kronecker product formulation of the kinetic energy operator
Two-Level Chebyshev Filter Based Complementary Subspace Method: Pushing the Envelope of Large-Scale Electronic Structure Calculations
SQDFT: Spectral Quadrature method for large-scale parallel O(N) Kohn–Sham calculations at high temperature
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems
On nearsightedness in metallic systems for Density Functional Theory calculations: A case study on aluminum
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters
On numerically predicting the onset and mode of instability in atomistic systems
Cyclic density functional theory: A route to the first principles simulation of bending in nanostructures
Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory
Anderson acceleration of the Jacobi iterative method: An efficient alternative to Krylov methods for large, sparse linear systems
Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations
Spectral Quadrature method for accurate O(N) electronic structure calculations of metals and insulators
Restarted Pulay mixing for efficient and robust acceleration of fixed-point iterations
Ab initio strain engineering of graphene: opening bandgaps up to 1 eV
Augmented Lagrangian formulation of orbital-free density functional theory
On spectral quadrature for linear-scaling Density Functional Theory
Optimized purification for density matrix calculation
Coarse-graining Kohn–Sham Density Functional Theory
Evolution of polarization and space charges in semiconducting ferroelectrics
A mesh-free convex approximation scheme for Kohn–Sham density functional theory
Non-periodic finite-element formulation of Kohn–Sham density functional theory
Domain switching criteria for ferroelectrics
Domain Switching Criteria for Tetragonal Phase Ferroelectrics: A Comparative Study