Ravishankar Sundararaman

Associate Professor, Priti and Mukesh Chatter '82 Career Development Chair
Download CV


Ravishankar Sundararaman is an Associate Professor of Materials Science and Engineering, and Priti and Mukesh Chatter '82 Career Development Chair, at Rensselaer Polytechnic Institute. He received a Ph.D. in Physics from Cornell University in 2013, and was a postdoctoral fellow in the Joint Center for Artificial Photosynthesis at Caltech till 2016. His research group develops combined quantum-classical simulations facilitating first-principles materials design for electrochemical, plasmonic and nano-electronic applications, and leads the development of the JDFTx open-source software for such calculations. He is the recipient of the AIME Robert Lansing Hardy Award in 2020.

Education & Training
  • Ph.D. Physics, Cornell University (August 2013).
  • B.Sc. + M.Sc. Physics, Indian Institute of Technology, Kanpur (June 2007).
Other affililations: Physics, Applied Physics & Astronomy


Our “ab initio multiphysics” research group develops new techniques for quantum-mechanical simulation of materials at realistic length and time scales, opening up new avenues for computational materials design.  In close collaboration with experimental groups and through open-source software facilitating such simulations, we apply such techniques for disparate applications including hot carrier harvesting for energy conversion, long-lived spins for quantum information, interconnect materials for future semiconductor technologies and electrochemical reaction modeling for electrocatalysis.

Our methods synergistically target several traditionally-disjointed fields.  For example, our work to model ultrafast dynamics of electrons in nanostructures led to the discovery of highly efficient collection of almost all charge carriers excited in gold nanoparticles into gallium nitride.  Variants of this approach now make it possible to design quantum materials to exploit long-lived spins. Simultaneously, this methodology has now been applied to predict new low-resistance materials for connecting nanoscale transistors in future semiconductor chips. Similarly, the capability to combine classical models of disordered materials / liquids with quantum simulations has enabled design of polymer nanocomposites, molten salts for nuclear reactors and electrocatalysts for energy conversion and chemical synthesis. Two separate Department of Energy Computational Chemical Sciences center grants now support our work on new first-principles methods for electrochemistry and for quantum dynamics.

Primary Research Focus
Computational Materials Science
Other Focus Areas

Electronic properties, nanomaterials, solid-liquid interfaces, electrochemistry, plasmonics, photonics, energy conversion and storage applications, and open-source software for high-performance computing.

Research Groups
  • Ab initio multiphysics research group
  • Beyond-DFT Electrochemistry with Accelerated and Solvated Techniques (BEAST) center
  • The JDFTx open-source initiative for joint density-functional theory
  • The QimPy collaboration for Quantum-Integrated Multi-PhYsics computation


Advanced electronic properties of materials (MTLE-6120): Core graduate course on electronic properties of materials in MSE, offered every Spring, redesigned with a strong emphasis on quantum mechanics and solid state physics, in addition to a phenomenological survey of electronic, magnetic and optical properties of materials and interfaces. A key focus of the redesign of this course was making several electronic properties of current research interest accessible at the first-year MSE graduate level without prior exposure to quantum mechanics or solid state physics. For example, in this process we developed a pedagogical approach for explaining the high electronic mobility of graphene without invoking relativity and the Dirac equation, which was integrated into this course in Spring 2018, and subsequently published as a pedagogical journal article, Am. J. Phys. 87, 291 (2019).

Material Informatics and Data Science (MTLE/CSCI-4730/6730): New course developed from scratch to introduce MSE undergraduate and graduate students to the rapidly developing material informatics field without
requiring substantial previous programming experience or computer science courses. It was first offered as a materials (MTLE) course in Fall 2018, but found interest across the school of engineering and science and has been cross-listed as a computer science (CSCI) course since its second offering in Fall 2020 to both  undergraduate and graduate students. This course introduces machine learning and data science, with case studies in discovery of structure-property relationships and new materials from experimental and computational data. This course forms a key component of the Computational Materials track in MSE, and the newly-instituted Data Dexterity requirement in the School of Engineering.

Materials Science for Engineers (ENGR 1600): Introductory materials science course taken by freshmen or sophomores across the school of engineering. After recognizing the necessity for better interactive visualization tools to make complex material structures and concepts like reciprocal space in X-ray diffraction (XRD) more intuitive, we developed an Augmented Reality (AR) Android app called XrayVision to show virtual crystal
models when seen through a cell phone camera, and overlay crystal planes or defects on them and show corresponding XRD patterns alongside. This was supported through an educational award / seed fund from the Teaching and Learning Collaboratory in 2018, and has been integrated into every section of ENGR-1600 since Fall 2018.

Programming for Materials Engineers (MTLE 2960): New course developed for the MSE department to replace the centralized 1-credit programming course that was cancelled. This course introduces programming with an emphasis on engineering data analysis and simulation using the Python programming language, assuming no prior exposure to programming.

Modeling and Analysis of Uncertainty (ENGR 2600): Core statistics course, with a materials science flavored section taught each summer. This section was redesigned with labs involving analysis of molecular dynamics and Monte Carlo simulations, giving students a much deeper hands-on experience than the conventional offering.


Current Courses
  • Fall 2022: Materials Informatics and Data Science
  • Summer 2022: Modeling and Analysis of Uncertainty
  • Spring 2022:
    • Advanced electronic properties of Materials
    • Programming for Materials Engineers


Awards & Honors
  • AIME Robert Lansing Hardy Award (2020)
  • Rensselaer School of Engineering Research Excellence Award (2020)
Presentations & Appearances
  • Ab initio quantum ultrafast dynamics of electrons in materials”, MRS Spring Meeting 2022, Honolulu (May 12, 2022)
  • “Directional conductors for nanoscale interconnects”, Semiconductor Research Corporation Workshop, online (Feb 16, 2022)
  • “Towards first-principles electrochemistry with grand-canonical joint density-functional theory”, ACS National Meeting, online (August 25, 2021)
  • “Towards first-principles electrochemistry with grand-canonical joint density-functional theory”, University of Colorado, Boulder (April 27, 2021)
  • “First-principles electrochemistry with grand-canonical DFT and continuum-solvation methods”, American Physical Society March Meeting, online (March 19, 2021)
  • Ab initio multiphysics: materials combining quantum and classical simulation techniques”, RISE Symposium, University of Puerto Rico, Cayey (Feb 1 2020)
  • “Leaving the collective: plasmonics from a hot electron's point of view”, Stevens Institute of Technology, Hoboken, New Jersey (Oct 25, 2019)
  • “Grand-canonical continuum solvation for first-principles electrochemistry”, Computational Materials Chemistry workshop, Telluride (July 16, 2019)
  • “Ultrafast dynamics and transport of plasmonic hot carriers”, University of California, Santa Cruz (May 17, 2019)
  • “First-principles design of quantum defects in 2D materials”, American Vacuum Society Meeting, General Electric Global Research, Niskayuna, New York (May 7, 2019)
  • “Functional approximations for density-functional theory”, University of Colorado, Boulder (May 1, 2019)
  • “First-principles electrochemistry with grand-canonical DFT and continuum-solvation methods”, National Renewable Energy Laboratory, Golden (June 12, 2018)
  • “First-principles electrochemistry with grand-canonical DFT and continuum-solvation methods”, University of Colorado, Boulder (June 11, 2018)
  • “Designing nano-materials for plasmonic hot carrier applications using ab initio multi-physics”, CECAM Workshop on Charge carrier dynamics in nanostructures: optoelectronic and photo-stimulated processes, Bremen, Germany (October 12, 2017)
  • “First-principles methods for modeling electrochemical processes”, 254th ACS National Meeting, Washington DC (August 21, 2017)
  • “Plasmonic hot carriers: Towards material design”, ACS 2017 Middle Atlantic Regional Meeting, Hershey, Pennsylvania (June 5, 2017)
  • “Material design for plasmonic and hot-carrier devices”, Pacific Rim Conference on Ceramic and Glass Technology (PACRIM 12), Waikoloa, Hawaii (May 23, 2017)
  • “After the plasmon: designing materials to exploit non-equilibrium carriers”, MRS Spring Meeting 2017, Phoenix (April 20, 2017)
  • “Leaving the collective: plasmonics from a hot electron's point of view”, International Center for Theoretical Sciences, Bengaluru, India (Dec 9, 2016)
  • “Density-functional methods for electrochemistry and hot carrier dynamics”, Department of Metallurgical and Materials Engineering, Indian Institute of Technology Madras, Chennai, India (Dec 5, 2016)
  • “Leaving the collective: plasmonics from a hot electron's point of view”, Department of Physics, Indian Institute of Technology Delhi, New Delhi, India (Nov 30, 2016)
  • “Density-functional methods for electrochemistry and hot carrier dynamics”, Department of Metallurgical Engineering and Materials Science, Indian Institute of Technology Bombay, Mumbai, India (Nov 28, 2016)
  • “Leaving the collective: plasmonics from a hot electron's point of view”, Tata Institute of Fundamental Research, Mumbai, India (Nov 21, 2016)
  • “Plasmonic hot carrier dynamics: electronic structure perspectives”, Workshop on physics of light-matter interactions and excited state dynamics, NG Next Basic Research Laboratory, Northrop Grumman corporation, Redondo Beach (Oct 26, 2016)
  • “Electron interactions with liquids and light in nano-engineered energy conversion systems”, Center for Nanoscale Materials, Argonne National Laboratory (Feb 24, 2016)
  • “Electron interactions with liquids and light in nano-engineered energy conversion systems”, Department of Materials Science, University of Wisconsin, Madison (Feb 22, 2016)
  • “First principles electrochemistry using joint density functional theory and continuum solvation methods”, CAMS workshop on “Enabling Methods for Materials Innovation from Quantum to Mesoscale”, University of Florida, Gainesville (June 4, 2015)
  • “Liquids, electrochemistry and plasmonics: from electronic structure to properties at the mesoscale”, Department of Materials Science and Engineering, Penn State, University Park (April 14, 2015)
  • “Continuum solvation from joint density functional theory”, Chemistry department, University of California, Riverside (Nov 10, 2014)
  • “Nonlocal polarizable continuum models from joint density functional theory”, 25th annual workshop on Electronic Structure methods, College of William and Mary, Williamsburg (June 14, 2013)
  • “Accurate free energy functionals of liquid water for the Joint Density Functional description of solvated electronic systems”, Theoretical chemistry division, Bhabha atomic research center, Mumbai, India (Aug 8, 2011)


The following is a selection of recent publications in Scopus. Ravishankar Sundararaman has 116 indexed publications in the subjects of Physics and Astronomy, Materials Science, Chemistry.

Zixu Wang, Zhizhong Chen, Rui Xu, Hanyu Zhu, Ravishankar Sundararaman, Jian Shi
Current Opinion in Solid State and Materials Science
, 29
, 2024
Junqing Xu, Kejun Li, Uyen N. Huynh, Mayada Fadel, Jinsong Huang, Ravishankar Sundararaman, Valy Vardeny, Yuan Ping
Nature Communications
, 15
, 2024
Michael M. Salour, James G. Grote, Gitansh Kataria, Mani Chandra, Ravishankar Sundararaman
Journal of Applied Physics
, 135
, 2024
Quynh P. Sam, Qishuo Tan, Christian D. Multunas, Mehrdad T. Kiani, Ravishankar Sundararaman, Xi Ling, Judy J. Cha
ACS Nano
, 18
, 2024
, pp.1110-1117
Ali Ghorashi, Nicholas Rivera, Bowen Shi, Ravishankar Sundararaman, Efthimios Kaxiras, John Joannopoulos, Marin Soljačić
Physical Review Materials
, 8
, 2024
Michelle M. Kelley, Ravishankar Sundararaman, Tomás A. Arias
Physical Review Letters
, 132
, 2024
Sushant Kumar, Yi Hsin Tu, Sheng Luo, Nicholas A. Lanzillo, Tay Rong Chang, Gengchiau Liang, Ravishankar Sundararaman, Hsin Lin, Ching Tzu Chen
npj Computational Materials
, 10
, 2024
Alan R. Bowman, Alvaro Rodríguez Echarri, Fatemeh Kiani, Fadil Iyikanat, Ted V. Tsoulos, Joel D. Cox, Ravishankar Sundararaman, F. Javier García de Abajo, Giulia Tagliabue
Light: Science and Applications
, 13
, 2024
Angela Stelson, Damien Laage, Kathleen Schwarz, Ravishankar Sundararaman
Journal of Applied Physics
, 135
, 2024
Kamron Fazel, Nima Karimitari, Tanooj Shah, Christopher Sutton, Ravishankar Sundararaman
Journal of Computational Chemistry
, 45
, 2024
, pp.1821-1828

View All Scopus Publications


Back to top