Quantum mechanics, computed at scale.
I'm Dr. Ravindra Shinde, a computational physicist and quantum chemist. My work spans quantum chemistry, condensed matter physics, AI for materials, and scientific computing: I use and develop electronic-structure methods to understand how electrons shape the properties of molecules and materials, and I build the software that makes those calculations possible.
Research
Over the years my research has moved across very different systems, held together by the same quantum-mechanical toolkit.
Atomic clusters and light. I began with large-scale, electron-correlated configuration-interaction calculations of how small boron, aluminum, and magnesium clusters absorb light, and benchmarked quantum chemical methods for their optical spectra. Along the way I also studied beryllium oxide clusters as candidates for hydrogen storage.
Topological and two-dimensional materials. In crystalline solids I explored topologically nontrivial electronic states, from pressure-induced topological phase transitions to triple-point fermions in Heusler compounds and nodal-ring semimetals. In two dimensions I worked on ultrafast nonlinear optical switching in phosphorene and anisotropic interlayer excitons in van der Waals heterostructures.
Density functional theory and environmental chemistry. I developed self-interaction corrections to density functional theory, including a Wannier–Fermi–Löwdin approach that improves band gaps of periodic solids. With real-time time-dependent DFT, I traced how PFAS “forever chemicals” break apart under excess electrons and light, revealing the mechanisms behind their degradation.
Quantum Monte Carlo and scientific software. More recently I have worked on quantum Monte Carlo, among the most accurate ways to solve the many-electron problem. I am a core developer of the open-source CHAMP package, have produced benchmark-quality QMC forces for training machine-learned force fields, and contributed to TREXIO, a shared file format for quantum chemistry codes, as well as a Nature Reviews Physics Perspective on scientific software in the exascale era.
Data for materials discovery. My newest work turns to high-throughput data, including spin-polarized electronic structure and chemical bonding descriptors for more than 2,500 halide double perovskites.
Background
I did my PhD in physics at IIT Bombay, followed by postdoctoral research at the Indian Institute of Science in Bengaluru, the University of the Basque Country (Spain), and the University of California, Riverside (USA). I am now a research scientist at the University of Twente in the Netherlands.
The thread running through all of it is a conviction that accurate quantum mechanics should also be usable: fast, open, reproducible, and ready for real problems in chemistry and materials science. Increasingly, that means taking these tools beyond academia.
