Ab-initio investigation of finite size effects in rutile titania nanoparticles with semilocal and nonlocal density functionals

Thermodynamic, structural, and transport properties of dense carbon up to 10 million Kelvin from Kohn-Sham density functional theory calculations

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

Conference

Domain Switching Criteria for Tetragonal Phase Ferroelectrics: A Comparative Study