Book Chapters


  • Radhakrishnan, B. G., Gavini, V., Electronic structure calculations at macroscopic scales using orbital-free DFT, In Wang, Y.A., Wesolowski, T. (Ed.) Recent Progress in Orbital-free Density Functional Theory, World Scientific, Singapore (2013). [LINK]
  • Bhattacharya, K., Gavini, V., Ortiz, M., Ponga, M., Suryanaryana, P., Accurate approximations of density functional theory for large systems with applications to defects in crystalline solids, In Cancés, E., Friesecke, G., (Ed.) Density Functional Theory: Modeling, Mathematical Analysis, Computational Methods and Applications, Springer, Cham (2023). [LINK]

    • Journal Publications


  • Kaplan, A.D., Shahi, C., Sah, R., Bhetwal, P., Kanungo, B., Gavini, V., Perdew, J.P., How does HF-DFT achieve chemical accuracy for water clusters?, submitted (2024). [LINK]
  • Shojaei, M.F., Holber, J., Das, S., Teichert, G.H., Mueller, T., Hung, L., Gavini, V., Garikipati, K., Bridging scales with machine learning: From first principles statistical mechanics to continuum phase field computations to study order-disorder transitions in LixCoO2, submitted (2024).
  • Khanna, V., Kanungo, B., Gavini, V., Tewari, A., Zimmerman, P., Examining the impact of local condition violations on energy computations in DFT, submitted (2024). [LINK]
  • Baek, W., Das, S., Tan, S., Gavini, V., Sun, W., Quasicrystal bulk and surface energies from density functional theory, submitted (2024).
  • Antalík, A., Levy, A., Kvedaravičiūtė, S., Johnson, S., Carrasco-Busturia, D., Raghavan, B., Mouvet, F., Acocella, A., Das, S., Gavini, V., Mandelli, D., Ippoliti, E., Meloni, S., Carloni, P., Rothlisberger, U., Olsen, J.M., MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations, submitted (2024). [LINK]
  • Yao, L., Das, S., Liu, H., Liu, X., Li, N., Wu, K., Cheng, Y., Gavini, V., Xiao, B., Achieving large remanent polarization of top heavily doped Al:HfO2 nanofilms embedded with Al-rich interlayers, submitted (2023).
  • Subramanian, V., Das, S., Gavini, V., Tucker tensor approach for accelerating exchange computations in a real-space finite-element discretization of generalized Kohn-Sham density functional theory, J. Chem. Theory Comput. , (2024). [LINK]
  • Kanungo, B., Kaplan, A.D., Shahi, C., Gavini, V., Perdew, J.P., Unconventional error cancellation explains the success of Hartree-Fock density functional theory for barrier heights, J. Phys. Chem. Lett. 15, 323-328 (2024). [LINK]
  • Menon, V., Das, S., Gavini, V., Qi, L., Atomistic simulations and machine learning of solute grain boundary segregation in Mg alloys at finite temperature, Acta Materialia 264, 119515 (2024). [LINK]
  • Das, S., Kanungo, B., Subramanian, V., Panigrahi, G., Motamarri, P., Rogers, D.M., Zimmerman, P., Gavini, V., Large-scale materials modeling at quantum accuracy: Ab initio simulations of quasicrystals and interacting extended defects in metallic alloys, Proceedings of SC23, The International Conference for High Performance Computing, Networking, Storage, and Analysis, Article No. 1 (2023). (2023 ACM Gordon Bell Prize) [LINK]
  • Kanungo, B., Hatch, J., Zimmerman, P., Gavini, V., Exact and model exchange-correlation potentials for open-shell systems, J. Phys. Chem. Lett. 14, 10039-10045 (2023). [LINK]
  • Gavini, V., Baroni, S., Blum, V., Bowler, D.R., Buccheri, A., Chelikowsky, J.R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., Hernert, J.M., Kokott, S., Kühne, T.D., Liou, K.-H., Miyazaki, T., Motamarri, P., Nakata, A., Pask, J.E., Plessl, C., Ratcliff, L.E., Richard, R. M., Rossi, M., Schade, R., Scheffler, M., Schütt, O., Suryanarayana, P., Torrent, M., Truflandier, L., Windus, T.L., Xu, Q., Yu, V. W.-Z., Perez, D., Roadmap on Electronic Structure Codes in the Exascale Era, Model. Simul. Mater. Sci. Eng 31, 063301 (2023). [LINK]
  • Tribedi, S., Dang, D.-K., Kanungo, B., Gavini, V., Zimmerman, P., Exchange correlation potentials from full configuration interaction in a Slater orbital basis, J. Chem. Phys. 159, 054106 (2023). [LINK]
  • Kumar, P., Ludhwani, M.M., Das, S., Gavini, V., Kanjarla A.K., Adlakha, I., Effect of hydrogen on plasticity of α-Fe: A multi-scale assessment, Int. J. Plast. 165, 103613 (2023). [LINK]
  • Das, S., Gavini, V., Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low rank approximation of the dielectric matrix, Phys. Rev. B 107, 125133 (2023). [LINK]
  • Kanungo, B., Rufus, N.D., Gavini, V., Efficient all-electron time-dependent density functional theory calculations using an enriched finite element basis, J. Chem. Theory Comput. 19, 978 (2023). [LINK]
  • Lin, C.-C., Gavini, V., TTDFT: A GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations, Comput. Phys. Commun. 282, 108516 (2023). [LINK]
  • Yao, L., Das, S., Liu, X., Wu, K., Cheng, Y., Gavini, V., Xiao, B., Modulating the microscopic lattice distortions through the Al-rich layers for boosting the ferroelectricity in Al:HfO2 nanofilms, J. Phys. D: Appl. Phys. 55, 455501 (2022). [LINK]
  • Rufus, N.D., Gavini, V., Ionic forces and stresses tensor in all-electron DFT calculations using enriched finite element basis, Phys. Rev. B 106, 085108 (2022). [LINK]
  • Das, S., Motamarri, P., Subramanian, V., Rogers, D.M., Gavini, V., DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization, Comput. Phys. Commun. 280, 108473 (2022). [LINK]
  • Kanungo, B., Zimmerman, P., Gavini, V., A comparison of exact and model exchange-correlation potentials for molecules, J. Phys. Chem. Lett. 12, 12012-12019 (2021). [LINK]
  • Rufus, N.D., Kanungo, B., Gavini, V., Fast and robust all-electron density functional theory calculations in solids using orthogonalized enriched finite elements, Phys. Rev. B 104, 085112 (2021). [LINK]
  • Ghosh, K., Ma, H., Onizhuk, M., Gavini, V., Galli, G., Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations, npj Computational Materials 7, Article No: 123 (2021). [LINK]
  • Lin, C.-C., Motamarri, P., Gavini, V., Tensor-structured algorithm for reduced-order scaling large-scale Kohn-Sham DFT calculations, npj Computational Materials 7, Article No: 50 (2021). [LINK]
  • Vaughn, N., Gavini, V., Krasny, R., Treecode-accelerated Green iteration for Kohn-Sham density functional theory, J. Comput. Phys. 430, 110101 (2021). [LINK]
  • Chen, X., Ophus, C., Song, C., Ciston, J., Das, S., Song, Y., Chumlyakov, Y., Minor, A.M., Gavini, V., James, R.D., Origins of the transformability of Nickle-Titanium shape memory alloys, Phys. Rev. Mater. 4, 103611 (2020). [LINK]
  • Zhuravel, R., Huang, H., Polycarpou, Polydorides, S., Motamarri, P., Katrivas, L., Rotem, D., Sperling, J., Zotti, L., Kotlyar, A., Cuevas, J.C., Gavini, V., Skourtis, S., Porath, D., Backbone charge transport in double stranded DNA, Nature Nanotechnology 15, 836-840 (2020). [LINK]
  • Reddy, H., Wang, K., Kudyshev, Z., Zhu, L., Yan, S., Vezzoli, A., Higgins, S.J., Gavini, V., Boltasseva, A., Reddy, P., Shalaev, V., Meyhofer, E., Direct observation of plasomic hot-carrier energy distributions via single molecule transport measurements, Science 369, 423-426 (2020). [LINK]
  • Temizer, I., Motamarri, P., Gavini, V., NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations, J. Comput. Phys. 410, 109364 (2020). [LINK]
  • 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, Comput. Phys. Commun. 246, 106853 (2020). [LINK]
  • Kanungo, B., Zimmerman, P., Gavini, V., Exact exchange-correlation potentials from ground-state electron densities, Nature Communications 10, 4497 (2019). [LINK]
  • Das, S., Motamarri, P., Gavini, V., Turcksin, B., Li, Y.-W., Leback, B., Fast, scalable and accurate finite-element based ab initio Calculations using mixed precision computing: 46 PFLOPS simulation of a metallic dislocation system, Proceedings of SC19, The International Conference for High Performance Computing, Networking, Storage, and Analysis (2019). (Finalist, 2019 ACM Gordon Bell Prize) [LINK]
  • Kanungo, B., Gavini, V., Real-time time-dependent density functional theory using higher order finite element methods, Phys. Rev. B 100, 115148 (2019). [LINK]
  • Ghosh, K., Ma, H., Gavini, V., Galli, G., All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids, Phys. Rev. Mater. 3, 043801 (2019). [LINK]
  • Aagesen, L.K., Adams, J.F., Allison, J.E., Andrews, B., Araullo-Peters, V., Berman, T., Chen, Z., Daly, S., Das, S., Dewitt, S., Ganesan, S., Garikipati, K., Gavini, V., Githens, A., Hedstrom, M., Huang, Z., Jagadish, H.V., Jones, J.W., Luce, J., Marquis, E.A., Misra, A., Montiel, D., Motamarri, P., Murphy, A.D., Natrajan, A.R., Panwar, S., Puchala, B., Qi, L., Rudraraju, S., Sagiyama, K., Soloman, E.L.S, Sundararaghavan, V., Tarcea, G., Teichert, G.H., Thomas, J.C., Thorton, K., Van der Ven, A., Wang, Z., Weymouth, T., Yang, C., PRISMS: An integrated, open-source framework for accelerating predictive structural materials science, JOM - J. Min. Met. Mat. S. 70, 2298-2314 (2018).
  • Motamarri, P., Gavini, V., Configurational forces in electronic structure calculations using Kohn-Sham density functional theory, Phys. Rev. B 97, 165132 (2018). [LINK]
  • Das, S., Gavini, V., Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate, J. Mech. Phys. Solids 104, 115-143 (2017). [LINK]
  • Kanungo, B., Gavini, V., Large-scale all-electron density functional theory calculations using an enriched finite element basis, Phys. Rev. B 95, 035112 (2017). [LINK]
  • Motamarri, P., Bhattacharya, K., Ortiz, M., Gavini, V., Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations, Phys. Rev. B 95, 035111 (2017). [LINK]
  • Radhakrishnan, B., Gavini, V., Orbital-free DFT study of the energetics of vacancy clustering and prismatic dislocation loop nucleation in aluminum, Philos. Mag. 96, 2468-2487 (2016). preprint [LINK]
  • Motamarri, P., Blesgen, T., Gavini, V., Tucker-tensor algorithm for large-scale Kohn-Sham density functional theory calculations, Phys. Rev. B 93, 125104 (2016). [LINK]
  • 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, Phys. Rev. B 92, 014104 (2015). preprint [LINK]
  • Iyer, M., Radhakrishnan, B., Gavini, V., Electronic structure study of an edge dislocation in aluminum and the role of macroscopic deformations on its energetics, J. Mech. Phys. Solids 76, 260-275 (2015). preprint [LINK] Erratum [LINK]
  • Motamarri, P., Gavini, V., A subquadratic-scaling subspace projection method for large-scale Kohn-Sham DFT calculations using spectral finite-element discretization, Phys. Rev. B 90, 115127 (2014). preprint [LINK]
  • Iyer, M., Pollock, T.M., Gavini, V., Energetics and nucleation of point defects in aluminum under extreme tensile hydrostatic stresses, Phys. Rev. B 89, 014108 (2014). preprint [LINK]
  • Balachandran, J., Reddy, P., Dunietz, B., Gavini, V., End-group influence on frontier molecular reorganization and thermoelectric propeties of molecular junctions, J. Phys. Chem. Lett. 4, 3825-3833 (2013). [LINK]
  • Motamarri, P., Nowak, M.R., Leiter, K., Knap, J., Gavini, V., Higher-order adaptive finite-element methods for Kohn-Sham density functional theory, J. Comput. Phys. 253, 308-343 (2013). preprint [LINK]
  • Pisutha-Arnond, N., Chan, V. W. L., Iyer, M., Gavini, V., Thornton, K., Modeling classical density functional theory and phase-field crystal method using rational function to describe two-body direct correlation function, Phys. Rev. E 87, 013313 (2013). preprint [LINK]
  • Tan, A., Balachandran, J., Dunietz, B., Jang, S-.Y., Gavini, V., Reddy, P., Length dependence of frontier orbital alignment in aromatic molecular junctions, Appl. Phys. Lett. 101, 243107 (2012). [LINK]
  • Balachandran, J., Reddy, P., Dunietz, B., Gavini, V., End-group induced charge transfer in molecular junctions: Effect on electronic structure and thermopower, J. Phys. Chem. Lett. 3, 1962-1967 (2012). [LINK]
  • Motamarri, P., Iyer, M., Knap, J., Gavini, V., Higher-order adaptive finite-element methods for orbital-free density functional theory, J. Comput. Phys. 231, 6596-6621 (2012). preprint [LINK]
  • Blesgen, T., Gavini, V., Khoromskaia, V., Approximation of the Electron Density of Aluminium Clusters in Tensor-Product Format, J. Comput. Phys. 231, 2551-2564 (2012). preprint [LINK]
  • Tan, A., Balachandran, J., Sadat, S., Gavini, V., Dunietz, B., Jang, S-.Y., Reddy, P., Effect of length and contact chemistry on the electronic structure and thermoelectric properties of molecular junctions, J. Am. Chem. Soc. (Communications) 133(23), 8838-8841 (2011). [LINK]
  • Gavini, V., Liu, L., A homogenization analysis of the field theoretical approach to the quasi-continuum method, J. Mech. Phys. Solids 59, 1536-1551 (2011). preprint [LINK]
  • Iyer, M., Gavini, V., A field theoretical approach to the quasi-continuum method, J. Mech. Phys. Solids 59, 1506-1535 (2011). preprint [LINK]
  • Radhakrishnan, B., Gavini, V., Effect of cell size on the energetics of vacancies in aluminum studied via orbital-free density functional theory, Phys. Rev. B 82, 094117 (2010). preprint [LINK]
  • Suryanarayana, P., Gavini, V., Blesgen, T., Bhattacharya, K. Ortiz, M., Non-periodic finite-element formulation of Kohn-Sham density functional theory, J. Mech. Phys. Solids 58, 256-280 (2010). preprint [LINK]
  • Gavini, V., Role of the defect core in energetics of vacancies, Proc. Roy. Soc. A 465, 3239-3266 (2009). preprint [LINK]
  • Gavini, V., Role of macroscopic deformations in energetics of vacancies in aluminum, Phys. Rev. Lett. 101, 205503 (2008). (Cover Article) preprint [LINK]
  • Gavini, V., Bhattacharya, K., Ortiz, M., Vacancy clustering and prismatic dislocation loop formation in aluminum, Phys. Rev. B 76, 180101(R) (2007). preprint [LINK]
  • Gavini, V., Bhattacharya, K., Ortiz, M., Quasi-continuum orbital-free density-functional theory: A route to multi-million atom non-periodic DFT calculation, J. Mech. Phys. Solids 55, 697-718 (2007). preprint [LINK]
  • Gavini, V., Knap, J., Bhattacharya, K., Ortiz, M., Non-periodic Finite-element formulation of orbital-free density-functional theory, J. Mech. Phys. Solids 55, 669-696 (2007). preprint [LINK]
  • Vikram G., Babu, N.R., Modelling and analysis of abrasive water jet cut surface topography, Int. J. Mach. Tool. Manu. 42, 1345-1354(2002).