Search Results - "Gavini, V."

Higher-order adaptive finite-element methods for Kohn–Sham density functional theory by Motamarri, P., Nowak, M.R., Leiter, K., Knap, J., Gavini, V.

“…We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element…”
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NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations by Temizer, İ., Motamarri, P., Gavini, V.

“…•Real-space non-periodic electronic structure calculation framework is developed.•All-electron and pseudopotential Kohn-Sham density functional theory is…”
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PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science by Aagesen, L. K., Adams, J. F., Allison, J. E., Andrews, W. 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., Natarajan, A. R., Panwar, S., Puchala, B., Qi, L., Rudraraju, S., Sagiyama, K., Solomon, E. L. S., Sundararaghavan, V., Tarcea, G., Teichert, G. H., Thomas, J. C., Thornton, K., Van der Ven, A., Wang, Z., Weymouth, T., Yang, C.

“…The Center for Predictive Integrated Structural Materials Science (PRISMS Center) is creating a unique framework for accelerated predictive materials science…”
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Approximation of the electron density of Aluminium clusters in tensor-product format by Blesgen, T., Gavini, V., Khoromskaia, V.

“…The tensor-structured methods developed recently for the accurate calculation of the Hartree and the non-local exchange operators have been applied…”
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Bridging scales with Machine Learning: From first principles statistical mechanics to continuum phase field computations to study order–disorder transitions in LixCoO2 by Shojaei, M. Faghih, Holber, J., Das, S., Teichert, G.H., Mueller, T., Hung, L., Gavini, V., Garikipati, K.

“…LixTMO2 (TM=Ni, Co, Mn) forms an important family of cathode materials for Li-ion batteries, whose performance is strongly governed by Li composition-dependent…”
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Bridging scales with Machine Learning: From first principles statistical mechanics to continuum phase field computations to study order–disorder transitions in Li x CoO 2 by Shojaei, M. Faghih, Holber, J., Das, S., Teichert, G.H., Mueller, T., Hung, L., Gavini, V., Garikipati, K.

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Classical density functional theory and the phase-field crystal method using a rational function to describe the two-body direct correlation function by Pisutha-Arnond, N, Chan, V W L, Iyer, M, Gavini, V, Thornton, K

“…We introduce a new approach to represent a two-body direct correlation function (DCF) in order to alleviate the computational demand of classical density…”
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Higher-order adaptive finite-element methods for KohnaSham density functional theory by Motamarri, P, Nowak, M R, Leiter, K, Knap, J, Gavini, V

“…We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element…”
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Non-Periodic Finite-Element Formulation of Orbital-Free Density Functional Theory by Gavini, V, Knap, J, Bhattacharya, K, Ortiz, M

“…We propose an approach to perform orbital-free density functional theory calculations in a non-periodic setting using the finite-element method. We consider…”
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Bridging scales with Machine Learning: From first principles statistical mechanics to continuum phase field computations to study order disorder transitions in LixCoO2 by Teichert, G. H, Das, S, Shojaei, M. Faghih, Holber, J, Mueller, T, Hung, L, Gavini, V, Garikipati, K

“…LixTMO2 (TM=Ni, Co, Mn) forms an important family of cathode materials for Li-ion batteries, whose performance is strongly governed by Li composition-dependent…”
Get full text