Das, S., Kanungo, B., Subramanian, V., Panigrahi, G., Motamarri, P., Rogers, D., Zimmerman, P., and Gavini, V., "Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys." In Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, pp. 1-12. 2023. (2023 ACM Gordon Bell Prize)

Ramakrishnan, K., Nori, S.K.K., Lee, S.C., Das, G.P., Bhattacharjee, S. and Motamarri, P., Chemical Bonding in Large Systems Using Projected Population Analysis from Real-Space Density Functional Theory Calculations, Journal of Chemical Theory and Computation (2023).

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., Gygi, F., Gulans, A., Herbert,  J. M., Kokott, S.,  Kühne, T. D., Liou, K.-H., Miyazaki, T., and Motamarri, M., 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., and Perez, D., Roadmap on electronic structure codes in the exascale era, Modelling and Simulation in Materials Science and Engineering, 31(6), p.063301 (2023).

Kumar, P., Ludhwani, M.M., Das, S., Gavini, V., Kanjarla, A. and Adlakha, I.,  Effect of hydrogen on plasticity of α-Fe: A multi-scale assessment, International Journal of Plasticity, 165, p.103613 (2023).

Das, S. and Gavini, V., Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix, Physical Review B, 107(12), p.125133 (2023).

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, Journal of Physics D: Applied Physics (2022).

Gao, Y., Liao, J., Wang, H., Wu, Y., Li, Y., Wang, K., Ma, C., Gong, S., Wang, T., Dong, X. and Jiao, Z., Electronic Transport Properties and Nanodevice Designs for Monolayer Mo Si 2 P 4. Physical Review Applied, 18(3), p.034033 (2022).

Lin, I., Motamarri, P., Gavini, V., Tensor-structured algorithm for reduced-order scaling large-scale Kohn-Sham density functional theory calculations, npj Computational Materials 7, 50 (2021).

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).

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).

Vaughn, N., Gavini, V., Krasny, R., Treecode-accelerated Green iteration for Kohn-Sham density functional theory, J. Comput. Phys. 430, 110101 (2021).

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).

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).

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)

Kanungo, B., Zimmerman, P., Gavini, V., Exact exchange-correlation potentials from ground-state electron densities, Nature Communications 10, 4497 (2019).

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).