Publications

BOOK CHAPTER


1

Kohn-Sham DFT: Coarse-graining

Accurate approximations of density functional theory for large systems with applications to defects in crystalline solids

arXiv (2021)



JOURNAL


56

Properties of warm and hot dense carbon

Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics

Phys. Rev. E (2023)
55

Kohn-Sham DFT: M-SPARC software v2.0.0

Version 2.0.0 -- M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations

SoftwareX (2023)
54

Rectangular monolayers: Bending along different directions

On the bending of rectangular atomic monolayers along different directions: an ab initio study

Nanotechnology (2023)
53

Kohn-Sham DFT: Table of Pseudopotentials

Soft and transferable pseudopotentials from multi-objective optimization

Comput. Phys. Comm. (2023)
52

Janus TMH nanotubes: Strain engineering

Ab initio study on the electromechanical response of Janus transition metal dihalide nanotubes

arXiv (2022)
51

Kohn-Sham DFT: SPARC software

Roadmap on Electronic Structure Codes in the Exascale Era

arXiv (2022)
50

Kohn-Sham DFT: Pseudodiagonalization

Pseudodiagonalization Method for Accelerating Nonlinear Subspace Diagonalization in Density Functional Theory

J. Chem. Theory Comput. (2022)
49

Janus TMD nanotubes: Strain engineering

Strain engineering of Janus transition metal dichalcogenide nanotubes: An ab intio study

Eur. Phys. J. B (2022)
48

Comment: Transversal flexoelectric coefficient

Comment on "Direct and Converse Flexoelectricity in Two-Dimensional Materials"

arXiv (2022)
47

Real-space Kohn-Sham DFPT: Phonons

Real-space density functional perturbation theory for phonons

arXiv (2022)
46

Kohn-Sham DFT: SQ3 method

Real-space density kernel method for Kohn-Sham density functional theory calculations at high temperature

J. Chem. Phys. (2022)
45

Rutile TiO2: Finite-size effects

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

J. Phys. Chem. C (2022)
44

Janus TMD nanotubes: Elastic properties

Elastic properties of Janus transition metal dichalcogenide nanotubes from first principles

Eur. Phys. J. B (2022)
43

1D Kohn-Sham model: Exact exchange surrogate model

Accurate parametrization of the kinetic energy functional for calculations using exact exchange

J. Chem. Phys. (2022)
42

TMD nanotubes: Strain engineering

Torsional strain engineering of transition metal dichalcogenide nanotubes: An ab initio study

Nanotechnology, Lett. (2021)
41

Kohn-Sham DFT: SPARC software

SPARC: Simulation Package for Ab-initio Real-space Calculations

SoftwareX (2021)
40

TMD nanotubes: Torsional moduli

Torsional moduli of transition metal dichalcogenide nanotubes from first principles

Nanotechnology, Lett. (2021)
39

Transversal flexoelectric coefficient: Formulation

Transversal flexoelectric coefficient for nanostructures at finite deformations from first principles

Phys. Rev. Mater., Lett. (2021)
38

Kohn-Sham DFT: Real-space FLOSIC

Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals

J. Chem. Phys. (2021)
37

Equation of State: Beryllium

Development of a Multiphase Beryllium Equation of State and Physics-based Variations

J. Phys. Chem. A (2021)
36

Atomic monolayers: Flexoelectric effect

Flexoelectricity in atomic monolayers from first principles

Nanoscale, Comm. (2021)
35

Kohn-Sham DFT: Cyclic+Helical DFT

Real-space density functional theory adapted to cyclic and helical symmetry: Application to torsional deformation of carbon nanotubes

Phys. Rev. B (2021)
34

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

J. Chem. Phys. (2020)
33

Atomic monolayers: Bending moduli

Bending moduli for forty-four select atomic monolayers from first principles

Nanotechnology, Lett. (2020)
32

Kohn-Sham DFT: M-SPARC software

M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations

SoftwareX (2020)
31

Topology Optimization: Accelerated fixed-point formulation

Accelerated fixed-point formulation of Topology Optimization: application to compliance minimization problems

Mech. Res. Commun. (2020)
30

Kohn-Sham DFT: Preconditioning mixing

On preconditioning the self-consistent field iteration in real-space Density Functional Theory

Chem. Phys. Lett. (2020)
29

Kohn-Sham DFT: Cyclic DFT II

Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group IV nanotubes

Phys. Rev. B (2019)
28

Aluminum: Vacancy formation energy

Electronic structure study regarding the influence of macroscopic deformations on the vacancy formation energy in aluminum

Mech. Res. Commun. (2019)
27

Equation of state: Boron nitride

Equation of state of warm-dense boron nitride combining computation, modeling, and experiment

Phys. Rev. B (2019)
26

Linear solver: AAR II

Alternating Anderson–Richardson method: An efficient alternative to preconditioned Krylov methods for large, sparse linear systems

Comput. Phys. Comm. (2019)
25

Kohn-Sham DFT: Stress tensor

On the calculation of the stress tensor in real-space Kohn-Sham density functional theory

J. Chem. Phys. (2018)
24

Kohn-Sham DFT: DDBP method

Discrete discontinuous basis projection method for large-scale electronic structure calculations

J. Chem. Phys. (2018)
23

Origami: Bloch wave & Acoustic metamaterials

Bloch wave framework for structures with nonlocal interactions: Application to the design of origami acoustic metamaterials

J. Mech. Phys. Solids (2018)
22

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

Chem. Phys. Lett. (2018)
21

Kohn-Sham DFT: Complementary subspace method

Two-Level Chebyshev Filter Based Complementary Subspace Method: Pushing the Envelope of Large-Scale Electronic Structure Calculations

J. Chem. Theory Comput. (2018)
20

Kohn-Sham DFT: SQDFT

SQDFT: Spectral Quadrature method for large-scale parallel O(N) Kohn–Sham calculations at high temperature

Comput. Phys. Comm. (2018)
19

Kohn-Sham DFT: SPARC II

SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems

Comput. Phys. Comm. (2017)
18

Kohn-Sham DFT: Nearsightedness in O(N) methods

On nearsightedness in metallic systems for Density Functional Theory calculations: A case study on aluminum

Chem. Phys. Lett. (2017)
17

Kohn-Sham DFT: SPARC I

SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters

Comput. Phys. Comm (2017)
16

Instability prediction: Atomistic systems

On numerically predicting the onset and mode of instability in atomistic systems

Mech. Res. Commun. (2016)
15

Kohn-Sham DFT: Cyclic DFT I

Cyclic density functional theory: A route to the first principles simulation of bending in nanostructures

J. Mech. Phys. Solids (2016)
14

Orbital-free DFT: Periodic systems

Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory

J. Comput. Phys. (2016)
13

Linear solver: AAR I

Anderson acceleration of the Jacobi iterative method: An efficient alternative to Krylov methods for large, sparse linear systems

J. Comput. Phys. (2016)
12

Kohn-Sham DFT: Periodic Pulay mixing

Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations

Chem. Phys. Lett. (2016)
11

Kohn-Sham DFT: O(N) Spectral Quadrature

Spectral Quadrature method for accurate O(N) electronic structure calculations of metals and insulators

Comput. Phys. Comm. (2016)
10

Kohn-Sham DFT: r-Pulay mixing

Restarted Pulay mixing for efficient and robust acceleration of fixed-point iterations

Chem. Phys. Lett. (2015)
9

Graphene: Strain engineering

Ab initio strain engineering of graphene: opening bandgaps up to 1 eV

RSC Adv., Comm. (2015)
8

Orbital-free DFT: Non periodic systems

Augmented Lagrangian formulation of orbital-free density functional theory

J. Comput. Phys. (2014)
7

Kohn-Sham DFT: O(N) Spectral Quadrature

On spectral quadrature for linear-scaling Density Functional Theory

Chem. Phys. Lett. (2013)
6

Kohn-Sham DFT: O(N) optimized Purification

Optimized purification for density matrix calculation

Chem. Phys. Lett. (2013)
5

Kohn-Sham DFT: Coarse-graining

Coarse-graining Kohn–Sham Density Functional Theory

J. Mech. Phys. Solids (2013)
4

Ferroelectrics: Semiconductor model

Evolution of polarization and space charges in semiconducting ferroelectrics

J. Appl. Phys. (2012)
3

Kohn-Sham DFT: Mesh free discretization

A mesh-free convex approximation scheme for Kohn–Sham density functional theory

J. Comput. Phys. (2011)
2

Kohn-Sham DFT: Finite element discretization

Non-periodic finite-element formulation of Kohn–Sham density functional theory

J. Mech. Phys. Solids (2010)
1

Ferroelectrics: Domain switching criteria I

Domain switching criteria for ferroelectrics

Comput. Mater. Sci. (2006)



CONFERENCE/WORKSHOP


3

Origami: Acoustic bandgap

Design of Miura-Ori Patterns With Acoustic Bandgaps

IDETC/CIE (2017)
2

Ferroelectrics: Domain switching criteria II

Domain Switching Criteria for Tetragonal Phase Ferroelectrics: A Comparative Study

ICCM04 (2006)
1

Ferroelectrics: Switch toughening

Switch toughening of ferroelectrics

ICSMS (2005)