Carré

dr. R.L. Shinde (Ravindra)

Researcher and Scientific Software Engineer
TNW-NEM-CCP
Carré C4041
r.l.shinde@utwente.nl
+31534897167
Business card
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I am a theoretical and computational condensed matter physicist and quantum chemist. I am currently working as a researcher and scientific software engineer at the University of Twente, the Netherlands. My research focuses on achieving the Exascale computational performance for obtaining true chemical accuracy.

I have 10 years of total research experience, with six years in scientific code development. I have theoretically formulated new methodologies and implemented them in leading open-source codes. I have authored 16 research articles, and one book, and peer-reviewed 26 manuscripts.

I am excited and passionate about developing new ways to solve novel problems in materials science and chemistry in silico to accelerate scientific discovery.

In my free time, I do trekking, cycling, painting, sketching, and gardening


Visit my websites:

https://ravindrashinde.com for personal homepage.

https://www.neelravi.com for a tech blog

https://thescience.dev for research cover stories.

 

Experience:

  • Postdoctoral Researcher at the University of California Riverside, USA (Jan 2019 - Dec 2020)
  • SERB National Postdoctoral Fellow at Indian Institute of Science, India (May 2016 - May 2018)
  • Assistant Professor in Physics at Shivaji University, India (Jan 2016 - May 2016)
  • Postdoctoral Researcher at the University of Basque Country, Spain (Oct 2014 - Oct 2015)

Expertise

  • Chemistry

    • Electron Particle
    • Absorption Coefficient
    • First Principle
    • Excited State
    • Configuration Interaction
    • Time
    • Compound Isomer

  • Physics

    • Calculation

Organisations

Research Interests

  • Exascale Scientific Computing
  • Method Development
  • Quantum Chemistry
  • Computational Materials Science
  • Computational Physics

Publications

Jump to: 2025 | 2024 | 2023 | 2022 | 2021 | 2020 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012

2025

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer (2025)The Journal of chemical physics, 163(10). Article 104110. Della Pia, F., Shi, B. X., Al-Hamdani, Y. S., Alfé, D., Anderson, T. A., Barborini, M., Benali, A., Casula, M., Drummond, N. D., Dubecký, M., Filippi, C., Kent, P. R. C., Krogel, J. T., López Ríos, P., Lüchow, A., Luo, Y., Michaelides, A., Mitas, L., Nakano, K., 
 Zen, A.https://doi.org/10.1063/5.0272974Shifting sands of hardware and software in exascale quantum mechanical simulations (2025)Nature Reviews Physics, 7(7), 378-387. Article e1692. Shinde, R., Filippi, C., Scemama, A. & Jalby, W.https://doi.org/10.1038/s42254-025-00823-7Is fixed-node diffusion quantum Monte Carlo reproducible? (2025)[Working paper › Preprint]. ArXiv.org. Della Pia, F., Shi, B., Al-Hamdani, Y. S., Alfè, D., Anderson, T., Barborini, M., Benali, A., Casula, M., Drummond, N., Dubecký, M., Filippi, C., Kent, P., Krogel, J., López Ríos, P., Lüchow, A., Luo, Y., Michaelides, A., Mitas, L., Nakano, K., 
 Zen, A.https://doi.org/10.48550/arXiv.2501.12950Causing and Curing Headaches with Quantum Monte Carlo: Accurate Forces for Machine-Learned Force Fields (2025)[Contribution to conference › Poster] 22nd International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods 2025. Slootman, E., Charkin-Gorbulin, A., Shinde, R. L., Moroni, S., Poltavsky, I., Tkatchenko, A. & Filippi, C.

2024

Machine-Learning Models from Accurate QMC Forces: The Case Study of Ethanol (2024)[Contribution to conference › Poster] MESA+ Day 2024. Slootman, E., Poltavsky, I., Shinde, R. L., Cocomello, J., Moroni, S., Tkatchenko, A. & Filippi, C.Exascale Quantum Mechanical Simulations: Navigating the Shifting Sands of Hardware and Software (2024)[Working paper › Preprint]. ChemRxiv. Shinde, R., Filippi, C., Scemama, A. & Jalby, W.https://doi.org/10.26434/chemrxiv-2024-qcgfd-v2aiida-champ plugin to handle workflow of CHAMP using AiiDA. (2024)[Dataset Types › Dataset]. Zenodo. Ravindra, S.https://doi.org/10.5281/zenodo.13758831slurm-mongo (2024)[Dataset Types › Dataset]. Zenodo. Ravindra, S.https://doi.org/10.5281/zenodo.13759120trex2champ (2024)[Dataset Types › Dataset]. Zenodo. Ravindra, S.https://doi.org/10.5281/zenodo.13759172Accurate Quantum Monte Carlo Forces for Machine-Learned Force Fields: Ethanol as a Benchmark (2024)Journal of chemical theory and computation, 20(14), 6020-6027. Slootman, E., Poltavsky, I., Shinde, R., Cocomello, J., Moroni, S., Tkatchenko, A. & Filippi, C.https://doi.org/10.1021/acs.jctc.4c00498Cornell-Holland Ab-initio Materials Package (CHAMP) (2024)[Dataset Types › Dataset]. Zenodo. Filippi, C., Shinde, R., Landinez Borda, E. J., Shepard, S., Slootman, E., Cuzzocrea, A., Azizi, V., López-Tarifa, P., Renaud, N., Umrigar, C. & Moroni, S.https://doi.org/10.5281/zenodo.11369537Machine-Learning Models from Accurate QMC Forces: The Case Study of Ethanol (2024)[Contribution to conference › Poster] CTC Symposium 2024. Slootman, E., Poltavsky, I., Shinde, R. L., Cocomello, J., Moroni, S., Tkatchenko, A. & Filippi, C.Webinar: TREX High Performance Software Solutions for Quantum Mechanical Simulations at the Exascale (2024)[Dataset Types › Dataset]. Zenodo. Casula, M., Alavi, A., Pernal, K., Nakano, K., Ammar, A., Shinde, R., Giner, E. & Pittonet, S.https://doi.org/10.5281/zenodo.10692535QMC Hands-on Summer Workshop 20-23 July 2022 Presentations (2024)[Dataset Types › Dataset]. Zenodo. Filippi, C., Ravindra, S., Scemama, A., Chilkuri, V. G. & Nakano, K.https://doi.org/10.5281/zenodo.10579086

2023

FPdataViewer (2023)[Non-textual form › Software]. Bokdam, M., Kuipers, T. & Shinde, R. L.https://github.com/dynamicsolids/FPdataViewerTREXIO: A file format and library for quantum chemistry (2023)The Journal of chemical physics, 158(17). Article 174801. Posenitskiy, E., Chilkuri, V. G., Ammar, A., Hapka, M., Pernal, K., Shinde, R., Landinez Borda, E. J., Filippi, C., Nakano, K., Kohulák, O., Sorella, S., Castro, P. d. O., Jalby, W., López Ríos, P., Alavi, A. & Scemama, A.https://doi.org/10.1063/5.0148161Trexio: A File Format and Library for Quantum Chemistry (2023)[Working paper › Preprint]. ArXiv.org. Posenitskiy, E., Chilkuri, V. G., Ammar, A., Hapka, M., Pernal, K., Shinde, R., Borda, E. J. L., Filippi, C., Nakano, K., Kohulák, O., Sorella, S., Castro, P. d. O., Jalby, W., López Ríos, P., Alavi, A. & Scemama, A.https://doi.org/10.48550/arXiv.2302.14793TREX High Performance Software Solutions for Quantum Mechanical Simulations at the Exascale (2023)[Dataset Types › Dataset]. Zenodo. Filippi, C., Alavi, A., Pernal, K., Nakano, K., Posenitskiy, E., Scemama, A., Pittonet, S., Shinde, R., López Ríos, P., Tenti, G., Zen, A. & Shepard, S.https://doi.org/10.5281/zenodo.7624690

2022

Leveraging stochastic electronic structure methods at the exascale (2022)[Dataset Types › Dataset]. Zenodo. Borda, E. L., Abrusci, G., Alavi, A., Chilkuri, V. G., Coppens, F., Filippi, C., Delval, A., Hapka, M., Hoffer, M., Jalby, W., Rios, P. L., Nakano, K., Castro, P. d. O., Panades, R., Pernal, K., Posenitskiy, E., Shinde, R. L., Sokół, A., Sorella, S. & Scemama, A.https://doi.org/10.5281/zenodo.7108146Championing stochastic electronic structure methods with CHAMP (2022)[Contribution to conference › Poster] Psi-k Conference 2022. Shinde, R. L., Landinez Borda, E. J., Shepard, S., Cuzzocrea, A., Scemama, A. & Filippi, C.https://doi.org/10.5281/zenodo.7107334Championing stochastic electronic structure methods with CHAMP (2022)[Dataset Types › Dataset]. Zenodo. Shinde, R., Landinez, E., Shepard, S., Cuzzocrea, A., Scemama, A. & Filippi, C.https://doi.org/10.5281/zenodo.7107334QMC Hands-on Summer Workshop 20-23 June 2022 Presentations (2022)[Dataset Types › Dataset]. Zenodo. Filippi, C., Ravindra, S., Scemama, A., Chilkuri, V. G. & Nakano, K.https://doi.org/10.5281/zenodo.10671600Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory (2022)Journal of hazardous materials, 423(Part A). Article 127026. Yamijala, S. S. R. K. C., Shinde, R., Hanasaki, K., Ali, Z. A. & Wong, B. M.https://doi.org/10.1016/j.jhazmat.2021.127026

2021

Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems (2021)Journal of physics: Condensed matter, 33(11). Article 115501. Shinde, R., Yamijala, S. S. R. K. C. & Wong, B. M.https://doi.org/10.1088/1361-648X/abc407Anisotropic Interlayer Exciton in GeSe/SnS van der Waals Heterostructure (2021)The journal of physical chemistry letters, 12(7), 1765-1771. Maity, N., Srivastava, P., Mishra, H., Shinde, R. & Singh, A. K.https://doi.org/10.1021/acs.jpclett.0c03469

2020

Improved Band Gaps and Structural Properties from Wannier-Fermi-Lowdin Self-Interaction Corrections for Periodic Systems (2020)[Working paper › Preprint]. ChemRxiv. Shinde, R., Yamijala, S. & Wong, B.https://doi.org/10.26434/chemrxiv.13088882.v1Fractional occupation numbers and self‐interaction correction‐scaling methods with the Fermi‐Löwdin orbital self‐interaction correction approach (2020)Journal of computational chemistry, 41(12), 1200-1208. Aquino, F. W., Shinde, R. & Wong, B. M.https://doi.org/10.1002/jcc.26168Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons (2020)Physical chemistry chemical physics, 22(13), 6804-6808. Yamijala, S. S. R. K. C., Shinde, R. & Wong, B. M.https://doi.org/10.1039/C9CP06797CFractional Occupation Numbers and SIC-Scaling Methods with the Fermi-Lowdin Orbital SIC Approach (2020)[Working paper › Preprint]. ChemRxiv. Aquino, F. W., Shinde, R. & Wong, B.https://doi.org/10.26434/chemrxiv.11663805.v2Fractional Occupation Numbers and SIC-Scaling Methods with the Fermi-Lowdin Orbital SIC Approach (2020)[Working paper › Preprint]. ChemRxiv. Aquino, F. W., Shinde, R. & Wong, B.https://doi.org/10.26434/chemrxiv.11663805.v1Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons (2020)[Working paper › Preprint]. ChemRxiv. Yamijala, S., Shinde, R. & Wong, B.https://doi.org/10.26434/chemrxiv.11634348.v1

2018

Multiple triple-point fermions in Heusler compounds (2018)Journal of physics: Condensed matter, 30(37). Article 375702. Barik, R. K., Shinde, R. & Singh, A. K.https://doi.org/10.1088/1361-648X/aad8e1Nonlinear Polarization and Low-Dissipation Ultrafast Optical Switching in Phosphorene (2018)The Journal of physical chemistry C, 122(33), 19146-19152. Shinde, R. & Kumar Singh, A.https://doi.org/10.1021/acs.jpcc.8b04134Pressure-Induced Topological Phase Transitions in CdGeSb2 and CdSnSb2 (2018)The journal of physical chemistry letters, 9(9), 2202-2207. Juneja, R., Shinde, R. & Singh, A. K.https://doi.org/10.1021/acs.jpclett.8b00646

2017

First principles electron-correlated calculations of optical absorption in magnesium clusters (2017)European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics, 71. Article 301. Shinde, R. & Shukla, A.https://doi.org/10.1140/epjd/e2017-80356-6Topologically nontrivial electronic states in CaSn3 (2017)Journal of Applied Physics, 121(21). Article 214901. Gupta, S., Juneja, R., Shinde, R. & Kumar Singh, A.https://doi.org/10.1063/1.4984262

2016

Benchmarking Quantum Chemical Methods for Optical Absorption in Boron Wheels (2016)ACS Omega, 1(4), 578-585. Shinde, R.https://doi.org/10.1021/acsomega.6b00159

2015

Interacting Particles Confined in Harmonic Oscillator Potentials (2015)[Book/Report › Book]. LAP LAMBERT Academic Publishing. Shinde, R. L.

2014

Large-scale first principles configuration interaction calculations of optical absorption in aluminum clusters (2014)Physical chemistry chemical physics, 16(38), 20714-20723. Shinde, R. & Shukla, A.https://doi.org/10.1039/c4cp02232gRemarkable Hydrogen Storage on Beryllium Oxide Clusters: First-Principles Calculations (2014)The Journal of physical chemistry C, 118(31), 17200-17204. Shinde, R. & Tayade, M.https://doi.org/10.1021/jp4109943

2013

Optical absorption in B13 cluster: A time-dependent density functional approach (2013)AIP conference proceedings, 1512(1). Article 844. Shinde, R. & Tayade, M.https://doi.org/10.1063/1.4791302Optical absorption in boron clusters B6 and B 6 +: A first principles configuration interaction singles approach (2013)European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics, 67. Article 98. Shinde, R. & Shukla, A.https://doi.org/10.1140/epjd/e2013-30546-3

2012

Large-scale first principles configuration interaction calculations of optical absorption in boron clusters (2012)Nano LIFE, 2(2). Article 1240004. Shinde, R. & Shukla, A.https://doi.org/10.1142/s1793984411000529

Research profiles

Ph.D. in Physics 2014
Indian Institute of Technology Bombay

M.Sc. in Physics 2009
Indian Institute of Technology Bombay

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