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]
  • Journal Publications


  • Radhakrishnan, B., Iyer, M., Gavini, V., Electronic structure study of edge dislocation in aluminum and the role of volumetric deformations on its energetics, submitted (2013).
  • 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). [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. Comp. 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. Comp. 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. Comp. 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).