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


52

Rectangular monolayers: Bending along different directions

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

arXiv (2022)
51

Kohn-Sham DFT: Pseudodiagonalization

Pseudodiagonalization Method for Accelerating Nonlinear Subspace Diagonalization in Density Functional Theory

J. Chem. Theory Comput. (2022)
50

Janus TMD nanotubes: Strain engineering

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

Eur. Phys. J. B (2022)
49

Comment: Transversal flexoelectric coefficient

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

arXiv (2022)
48

Real-space Kohn-Sham DFPT: Phonons

Real-space density functional perturbation theory for phonons

arXiv (2022)
47

Kohn-Sham DFT: SQ3 method

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

J. Chem. Phys. (2022)
46

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)
45

Janus TMD nanotubes: Elastic properties

Elastic properties of Janus transition metal dichalcogenide nanotubes from first principles

Eur. Phys. J. B (2022)
44

1D Kohn-Sham model: Exact exchange surrogate model

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

J. Chem. Phys. (2022)
43

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

arXiv (2021)
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)