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Vikram Gavini - Publications

Affiliations: 
University of Michigan, Ann Arbor, Ann Arbor, MI 
Area:
Electronic Structure Calculations, Defect Mechanics, Computational Materials Physics, Numerical Analysis
Website:
https://me.engin.umich.edu/people/faculty/vikram-gavini/
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37 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Subramanian V, Das S, Gavini V. Tucker Tensor Approach for Accelerating Fock Exchange Computations in a Real-Space Finite-Element Discretization of Generalized Kohn-Sham Density Functional Theory. Journal of Chemical Theory and Computation. 20: 3566-3579. PMID 38661129 DOI: 10.1021/acs.jctc.4c00019  0.403
2024 Kanungo B, Kaplan AD, Shahi C, Gavini V, Perdew JP. Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights. The Journal of Physical Chemistry Letters. 323-328. PMID 38170179 DOI: 10.1021/acs.jpclett.3c03088  0.326
2023 Kanungo B, Hatch J, Zimmerman PM, Gavini V. Exact and Model Exchange-Correlation Potentials for Open-Shell Systems. The Journal of Physical Chemistry Letters. 14: 10039-10045. PMID 37910134 DOI: 10.1021/acs.jpclett.3c01713  0.333
2023 Tribedi S, Dang DK, Kanungo B, Gavini V, Zimmerman PM. Exchange correlation potentials from full configuration interaction in a Slater orbital basis. The Journal of Chemical Physics. 159. PMID 37530106 DOI: 10.1063/5.0157942  0.335
2023 Kanungo B, Rufus ND, Gavini V. Efficient All-Electron Time-Dependent Density Functional Theory Calculations Using an Enriched Finite Element Basis. Journal of Chemical Theory and Computation. PMID 36656153 DOI: 10.1021/acs.jctc.2c01052  0.443
2020 Temizer I, Motamarri P, Gavini V. NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations Journal of Computational Physics. 410: 109364. DOI: 10.1016/J.Jcp.2020.109364  0.531
2020 Motamarri P, Das S, Rudraraju S, Ghosh K, Davydov D, Gavini V. DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations Computer Physics Communications. 246: 106853. DOI: 10.1016/J.Cpc.2019.07.016  0.477
2019 Kanungo B, Zimmerman PM, Gavini V. Exact exchange-correlation potentials from ground-state electron densities. Nature Communications. 10: 4497. PMID 31582755 DOI: 10.1038/S41467-019-12467-0  0.458
2019 Ghosh K, Ma H, Gavini V, Galli G. All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.043801  0.392
2019 Kanungo B, Gavini V. Real time time-dependent density functional theory using higher order finite-element methods Physical Review B. 100. DOI: 10.1103/Physrevb.100.115148  0.482
2018 Motamarri P, Gavini V. Configurational forces in electronic structure calculations using Kohn-Sham density functional theory Physical Review B. 97: 165132. DOI: 10.1103/Physrevb.97.165132  0.432
2018 Aagesen LK, Adams JF, Allison JE, Andrews WB, Araullo-Peters V, Berman T, Chen Z, Daly S, Das S, DeWitt S, Ganesan S, Garikipati K, Gavini V, Githens A, Hedstrom M, et al. PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science Jom. 70: 2298-2314. DOI: 10.1007/S11837-018-3079-6  0.632
2017 Kanungo B, Gavini V. Large-scale all-electron density functional theory calculations using an enriched finite-element basis Physical Review B. 95: 35112. DOI: 10.1103/Physrevb.95.035112  0.556
2017 Motamarri P, Gavini V, Bhattacharya K, Ortiz M. Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations Physical Review B. 95: 35111. DOI: 10.1103/Physrevb.95.035111  0.649
2017 Das S, Gavini V. Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate Journal of the Mechanics and Physics of Solids. 104: 115-143. DOI: 10.1016/J.Jmps.2017.03.010  0.351
2016 Motamarri P, Gavini V, Blesgen T. Tucker-tensor algorithm for large-scale Kohn-Sham density functional theory calculations Physical Review B. 93: 125104. DOI: 10.1103/Physrevb.93.125104  0.382
2016 Radhakrishnan B, Gavini V. Orbital-free density functional theory study of the energetics of vacancy clustering and prismatic dislocation loop nucleation in aluminium Philosophical Magazine. 96: 2468-2487. DOI: 10.1080/14786435.2016.1205232  0.379
2016 Das S, Iyer M, Radhakrishnan B, Gavini V. Corrigendum to “Electronic-structure study of an edge dislocation in Aluminum and the role of macroscopic deformations on its energetics” [Journal of the Mechanics and Physics of Solids 76 (2015) 260–275] Journal of the Mechanics and Physics of Solids. 95: 428-429. DOI: 10.1016/J.Jmps.2016.06.006  0.303
2015 Das S, Iyer M, Gavini V. Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.014104  0.405
2015 Iyer M, Radhakrishnan B, Gavini V. Electronic-structure study of an edge dislocation in Aluminum and the role of macroscopic deformations on its energetics Journal of the Mechanics and Physics of Solids. 76: 260-275. DOI: 10.1016/J.Jmps.2014.12.009  0.432
2014 Motamarri P, Gavini V. Subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization Physical Review B. 90: 115127. DOI: 10.1103/Physrevb.90.115127  0.522
2013 Pisutha-Arnond N, Chan VW, Iyer M, Gavini V, Thornton K. Classical density functional theory and the phase-field crystal method using a rational function to describe the two-body direct correlation function. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 87: 013313. PMID 23410466 DOI: 10.1103/Physreve.87.013313  0.404
2013 Motamarri P, Nowak MR, Leiter K, Knap J, Gavini V. Higher-order adaptive finite-element methods for Kohn-Sham density functional theory Journal of Computational Physics. 253: 308-343. DOI: 10.1016/J.Jcp.2013.06.042  0.516
2012 Tan A, Balachandran J, Dunietz BD, Jang SY, Gavini V, Reddy P. Length dependence of frontier orbital alignment in aromatic molecular junctions Applied Physics Letters. 101. DOI: 10.1063/1.4769986  0.345
2012 Motamarri P, Iyer M, Knap J, Gavini V. Higher-order adaptive finite-element methods for orbital-free density functional theory Journal of Computational Physics. 231: 6596-6621. DOI: 10.1016/J.Jcp.2012.04.036  0.525
2012 Blesgen T, Gavini V, Khoromskaia V. Approximation of the electron density of Aluminium clusters in tensor-product format Journal of Computational Physics. 231: 2551-2564. DOI: 10.1016/J.Jcp.2011.12.009  0.505
2011 Tan A, Balachandran J, Sadat S, Gavini V, Dunietz BD, Jang SY, Reddy P. Effect of length and contact chemistry on the electronic structure and thermoelectric properties of molecular junctions. Journal of the American Chemical Society. 133: 8838-41. PMID 21563819 DOI: 10.1021/Ja202178K  0.32
2011 Gavini V, Liu L. A homogenization analysis of the field theoretic approach to the quasi-continuum method Journal of the Mechanics and Physics of Solids. 59: 1536-1551. DOI: 10.1016/J.Jmps.2011.04.020  0.391
2011 Iyer M, Gavini V. A field theoretical approach to the quasi-continuum method Journal of the Mechanics and Physics of Solids. 59: 1506-1535. DOI: 10.1016/J.Jmps.2010.12.002  0.412
2010 Radhakrishnan B, Gavini V. Effect of cell size on the energetics of vacancies in aluminum studied via orbital-free density functional theory Physical Review B. 82: 94117. DOI: 10.1103/Physrevb.82.094117  0.424
2010 Gavini V, Knap J, Bhattacharya K, Ortiz M. Corrigendum to “Non-periodic finite-element formulation of orbital-free density functional theory” [Journal of the Mechanics and Physics of Solids 55 (2007) 669-696] Journal of the Mechanics and Physics of Solids. 58: 1834-1834. DOI: 10.1016/J.Jmps.2010.08.003  0.637
2010 Suryanarayana P, Gavini V, Blesgen T, Bhattacharya K, Ortiz M. Non-periodic finite-element formulation of Kohn–Sham density functional theory Journal of the Mechanics and Physics of Solids. 58: 256-280. DOI: 10.1016/J.Jmps.2009.10.002  0.712
2009 Gavini V. Role of the defect core in energetics of vacancies Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 465: 3239-3266. DOI: 10.1098/Rspa.2009.0136  0.343
2008 Gavini V. Role of macroscopic deformations in energetics of vacancies in aluminum. Physical Review Letters. 101: 205503. PMID 19113353 DOI: 10.1103/Physrevlett.101.205503  0.335
2007 Gavini V, Bhattacharya K, Ortiz M. Vacancy clustering and prismatic dislocation loop formation in aluminum Physical Review B. 76: 180101. DOI: 10.1103/Physrevb.76.180101  0.601
2007 Gavini V, Bhattacharya K, Ortiz M. Quasi-continuum orbital-free density-functional theory : A route to multi-million atom non-periodic DFT calculation Journal of the Mechanics and Physics of Solids. 55: 697-718. DOI: 10.1016/J.Jmps.2007.01.012  0.694
2007 Gavini V, Knap J, Bhattacharya K, Ortiz M. Non-periodic finite-element formulation of orbital-free density functional theory Journal of the Mechanics and Physics of Solids. 55: 669-696. DOI: 10.1016/J.Jmps.2006.09.011  0.699
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