Vikram Gavini

14PUBLICATIONS
42CO-AUTHORS
Theoretical quantum chemistryStatistical mechanics in chemistryFormal methods for softwareComputational chemistryComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)
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Publications (14)

|Feb 13, 2026
Hartree-Fock density functional theory works through error cancellation for the interaction energies of halogen and chalcogen bonded complexes.

Niraj Pangeni, Chandra Shahi, John P Perdew

|Sep 19, 2025
Learning local and semi-local density functionals from exact exchange-correlation potentials and energies.

Bikash Kanungo, Jeffrey Hatch, Paul M Zimmerman

|Feb 14, 2025
Accelerating inverse Kohn-Sham calculations using reduced density matrices.

Bikash Kanungo, Soumi Tribedi, Paul M Zimmerman

|Jul 11, 2024
MiMiC: A high-performance framework for multiscale molecular dynamics simulations.

Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė

|Jun 28, 2024
How Does HF-DFT Achieve Chemical Accuracy for Water Clusters?

Aaron D Kaplan, Chandra Shahi, Raj K Sah

|Apr 25, 2024
Tucker Tensor Approach for Accelerating Fock Exchange Computations in a Real-Space Finite-Element Discretization of Generalized Kohn-Sham Density Functional Theory.

Vishal Subramanian, Sambit Das, Vikram Gavini

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Frequent Collaborators

6 joint publications

Paul M Zimmerman

4 joint publications

Bikash Kanungo

3 joint publications

John P Perdew

2 joint publications

Aaron D Kaplan