ICQNN 2022 Poster – Density Functional Theory Based Embedding for Molecular and Periodic Systems

Interactive DEMO – Perform DFT based embedding in the cloud

I hope you’re enjoying my poster. If you have any questions regarding my work then you can ping me via any of the links given below

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My name is Manas Sharma, and I’m a Ph.D. student in the Computational Materials Science group of Prof. Dr. Marek Sierka.

 

References

  1. T. Wesolowski,  A. Warshel, J. Phys. Chem. 97, 8050 (1993).
  2. C. Müller, M. Sharma, M. Sierka, J. Comput. Chem. 41, 2573 (2020)
  3. TURBOMOLE, a development of the University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com. (development version)
  4. F. Furche, R. Ahlrichs, C. Hattig, W. Klopper, M. Sierka, F. Weigend, WIREs Comput.Mol. Sci. 4, 91 (2014).
  5. R. Łazarski, A.M. Burow, M. Sierka, J. Chem. Theory Comput. 11, 3029 (2015).
  6. D. Chulhai, J. Goodpaster, J. Chem. Theory Comput. 14, 1928–1942 (2018).
  7. A. Krishtal, D. Ceresoli, M. Pavanello, J. Chem. Phys. 142, 154116 (2015).

Poster

Video Presentation

 

 

PhD researcher at Friedrich-Schiller University Jena, Germany. I'm a physicist specializing in computational material science. I write efficient codes for simulating light-matter interactions at atomic scales. I like to develop Physics, DFT and Machine Learning related apps and softwares from time to time. Can code in most of the popular languages. Like to share my knowledge in Physics and applications using this Blog and a YouTube channel.
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