Publications
BOOK CHAPTER
Kohn-Sham DFT: Coarse-graining
Accurate approximations of density functional theory for large systems with applications to defects in crystalline solids
JOURNAL
Kohn-Sham DFT: SPARC software
Roadmap on Electronic Structure Codes in the Exascale Era
Kohn-Sham DFT: Table of Pseudopotentials
Soft and transferable pseudopotentials from multi-objective optimization
Rectangular monolayers: Bending along different directions
On the bending of rectangular atomic monolayers along different directions: an ab initio study
Kohn-Sham DFT: Pseudodiagonalization
Pseudodiagonalization Method for Accelerating Nonlinear Subspace Diagonalization in Density Functional Theory
Janus TMD nanotubes: Strain engineering
Strain engineering of Janus transition metal dichalcogenide nanotubes: An ab intio study
Comment: Transversal flexoelectric coefficient
Comment on "Direct and Converse Flexoelectricity in Two-Dimensional Materials"
Real-space Kohn-Sham DFPT: Phonons
Real-space density functional perturbation theory for phonons
Kohn-Sham DFT: SQ3 method
Real-space density kernel method for Kohn-Sham density functional theory calculations at high temperature
Rutile TiO2: Finite-size effects
Ab-initio investigation of finite size effects in rutile titania nanoparticles with semilocal and nonlocal density functionals
Janus TMD nanotubes: Elastic properties
Elastic properties of Janus transition metal dichalcogenide nanotubes from first principles
1D Kohn-Sham model: Exact exchange surrogate model
Accurate parametrization of the kinetic energy functional for calculations using exact exchange
Thermodynamic, structural, and transport properties: warm and hot dense Carbon
Thermodynamic, structural, and transport properties of dense carbon up to 10 million Kelvin from Kohn-Sham density functional theory calculations
TMD nanotubes: Strain engineering
Torsional strain engineering of transition metal dichalcogenide nanotubes: An ab initio study
Kohn-Sham DFT: SPARC software
SPARC: Simulation Package for Ab-initio Real-space Calculations
TMD nanotubes: Torsional moduli
Torsional moduli of transition metal dichalcogenide nanotubes from first principles
Transversal flexoelectric coefficient: Formulation
Transversal flexoelectric coefficient for nanostructures at finite deformations from first principles
Kohn-Sham DFT: Real-space FLOSIC
Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals
Equation of State: Beryllium
Development of a Multiphase Beryllium Equation of State and Physics-based Variations
Atomic monolayers: Flexoelectric effect
Flexoelectricity in atomic monolayers from first principles
Kohn-Sham DFT: Cyclic+Helical DFT
Real-space density functional theory adapted to cyclic and helical symmetry: Application to torsional deformation of carbon nanotubes
Kohn-Shan DFT: O(N) stress tensor
Real-space formulation of the stress tensor for O(N) density functional theory: application to high temperature calculations
Atomic monolayers: Bending moduli
Bending moduli for forty-four select atomic monolayers from first principles
Kohn-Sham DFT: M-SPARC software
M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations
Topology Optimization: Accelerated fixed-point formulation
Accelerated fixed-point formulation of Topology Optimization: application to compliance minimization problems
Kohn-Sham DFT: Preconditioning mixing
On preconditioning the self-consistent field iteration in real-space Density Functional Theory
Kohn-Sham DFT: Cyclic DFT II
Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group IV nanotubes
Aluminum: Vacancy formation energy
Electronic structure study regarding the influence of macroscopic deformations on the vacancy formation energy in aluminum
Equation of state: Boron nitride
Equation of state of warm-dense boron nitride combining computation, modeling, and experiment
Linear solver: AAR II
Alternating Anderson–Richardson method: An efficient alternative to preconditioned Krylov methods for large, sparse linear systems
Kohn-Sham DFT: Stress tensor
On the calculation of the stress tensor in real-space Kohn-Sham density functional theory
Kohn-Sham DFT: DDBP method
Discrete discontinuous basis projection method for large-scale electronic structure calculations
Origami: Bloch wave & Acoustic metamaterials
Bloch wave framework for structures with nonlocal interactions: Application to the design of origami acoustic metamaterials
Kohn-Sham DFT: Non-orthogonal systems
On real-space Density Functional Theory for non-orthogonal crystal systems: Kronecker product formulation of the kinetic energy operator
Kohn-Sham DFT: Complementary subspace method
Two-Level Chebyshev Filter Based Complementary Subspace Method: Pushing the Envelope of Large-Scale Electronic Structure Calculations
Kohn-Sham DFT: SQDFT
SQDFT: Spectral Quadrature method for large-scale parallel O(N) Kohn–Sham calculations at high temperature
Kohn-Sham DFT: SPARC II
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems
Kohn-Sham DFT: Nearsightedness in O(N) methods
On nearsightedness in metallic systems for Density Functional Theory calculations: A case study on aluminum
Kohn-Sham DFT: SPARC I
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters
Instability prediction: Atomistic systems
On numerically predicting the onset and mode of instability in atomistic systems
Kohn-Sham DFT: Cyclic DFT I
Cyclic density functional theory: A route to the first principles simulation of bending in nanostructures
Orbital-free DFT: Periodic systems
Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory
Linear solver: AAR I
Anderson acceleration of the Jacobi iterative method: An efficient alternative to Krylov methods for large, sparse linear systems
Kohn-Sham DFT: Periodic Pulay mixing
Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations
Kohn-Sham DFT: O(N) Spectral Quadrature
Spectral Quadrature method for accurate O(N) electronic structure calculations of metals and insulators
Kohn-Sham DFT: r-Pulay mixing
Restarted Pulay mixing for efficient and robust acceleration of fixed-point iterations
Graphene: Strain engineering
Ab initio strain engineering of graphene: opening bandgaps up to 1 eV
Orbital-free DFT: Non periodic systems
Augmented Lagrangian formulation of orbital-free density functional theory
Kohn-Sham DFT: O(N) Spectral Quadrature
On spectral quadrature for linear-scaling Density Functional Theory
Kohn-Sham DFT: O(N) optimized Purification
Optimized purification for density matrix calculation
Kohn-Sham DFT: Coarse-graining
Coarse-graining Kohn–Sham Density Functional Theory
Ferroelectrics: Semiconductor model
Evolution of polarization and space charges in semiconducting ferroelectrics
Kohn-Sham DFT: Mesh free discretization
A mesh-free convex approximation scheme for Kohn–Sham density functional theory
Kohn-Sham DFT: Finite element discretization
Non-periodic finite-element formulation of Kohn–Sham density functional theory
Ferroelectrics: Domain switching criteria I
Domain switching criteria for ferroelectrics
CONFERENCE/WORKSHOP
Ferroelectrics: Domain switching criteria II
Domain Switching Criteria for Tetragonal Phase Ferroelectrics: A Comparative Study
