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1.
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Sharma, A. and Suryanarayana, P
(2018).
On the calculation of the stress tensor in real-space Kohn-Sham density functional theory.
Journal of Chemical Physics. DOI:
10.48550/arXiv.1809.08157
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2.
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Sharma, A. and Suryanarayana, P
(2018).
On real-space Density Functional Theory for non-orthogonal crystal systems: Kronecker product formulation of the kinetic energy operator.
Chemical Physics Letters. DOI:
10.1016/j.cplett.2018.04.018
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3.
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Suryanarayana, P., Pratapa, P. P., Sharma, A. and Pask, J. E.
(2018).
SQDFT: Spectral Quadrature method for large-scale parallel O(N) Kohn–Sham calculations at high temperature.
Computer Physics Communications. DOI:
10.1016/j.cpc.2017.12.003
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4.
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Zhang, S., Lazicki, A., Militzer, B., Yang, L.H., Caspersen, K., Gaffney, J.A., Dane, M.W., Pask, J.E., ¨ Johnson, W.R., Sharma, A., Suryanarayana, P., Johnson, D.D., Smirnov, A.V., Sterne, P.A., Erskine, D., London, R.A., Coppari, F., Swift, D., Nilsen, J., Nelson, A. J. and Whitley, H. D.
(2019).
Equation of state of boron nitride combining computation, modeling, and experiment.
Physical Review B. DOI:
10.1103/PhysRevB.99.165103
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5.
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Sharma, A., Hamel, S., Bethkenhagen, M., Pask, J. E. and Suryanarayana, P.
(2020).
Real-space formulation of the stress tensor for O(N) density functional theory: Application to high temperature calculations.
Journal of Chemical Physics. DOI:
10.1063/5.0016783
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6.
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Xu, Q., Sharma, A. and Suryanarayana, P
(2020).
M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations.
SoftwareX. DOI:
10.1016/j.softx.2020.100423
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7.
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Bhardwaj, A., Sharma, A. and Suryanarayana, P
(2021).
Torsional moduli of transition metal dichalcogenide nanotubes from first principles.
Nanotechnology. DOI:
10.48550/arXiv.2103.08750
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8.
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Bhardwaj, A., Sharma, A. and Suryanarayana, P
(2021).
Torsional strain engineering of transition metal dichalcogenide nanotubes: an ab initio study.
Nanotechnology. DOI:
10.1088/1361-6528/ac1a90
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9.
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Xu, Q., Sharma, A., Comer, B., Huang, H., Chow, E., Medford, A.J., Pask, J.E. and Suryanarayana, P
(2021).
SPARC: Simulation package for ab-initio real-space calculations.
SoftwareX. DOI:
10.1016/j.softx.2021.100709
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10.
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Sharma, A. and Suryanarayana, P
(2021).
Real-space density functional theory adapted to cyclic and helical symmetry: Application to torsional deformation of carbon nanotube.
Phys. Rev. B. DOI:
10.1103/PhysRevB.103.035101
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11.
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Bethkenhagen, M., Sharma, A., Suryanarayana, P., Pask, J.E., Sadigh, B. and Hamel, S.
(2023).
Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics.
Physical Review E. DOI:
10.1103/PhysRevE.107.015306
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12.
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Sharma, A. and Suryanarayana, P.
(2023).
Calculation of phonons in real-space density functional theory.
Physical Review E. DOI:
10.1103/PhysRevE.108.045302
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13.
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Sharma, A., Metere, A., Suryanarayana, P., Erlandson, L., Chow, E. and Pask, J.
(2023).
GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code.
Journal of Chemical Physics. DOI:
10.1063/5.0147249
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