Department of Physics, Central Michigan University, Mt Pleasant, MI, 48859, United States
emails: singh5y@cmich.edu, ysingh.phy@icloud.com
yashpalsingh007@gmail.com,
CV, Google Scholar, ResearchGate
ORCID: 0000-0003-0431-1079
Scopus ID: 57214304065
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Developing a self-interaction-free density functional theory (DFT) for periodic systems using localized Wannier functions. Self-interaction errors in DFT cause inaccuracies in electronic structure calculations. By leveraging Wannier functions, this approach improves accuracy, enhances electron correlation treatment, and enables efficient modeling of complex materials and their properties.
Developing a self-interaction-free density functional theory (DFT) for periodic systems using localized Wannier functions. Self-interaction errors in DFT cause inaccuracies in electronic structure calculations. By leveraging Wannier functions, this approach improves accuracy, enhances electron correlation treatment, and enables efficient modeling of complex materials and their properties.
Research Experience
Research Experience
Postdoctoral Associate
(May 2023 - Present): Department of Physics, Central Michigan University, Mt. Pleasant, MI, 48859, United States
(April 2021- May 2023): Dave C. Swalm School of Chemical Engineering, Mississippi State University, Starkville, MS, 39762, United States.
(January 2019- April 2021): Material Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, United States.
(August 2015- November 2018): Korea Advanced Institute of Science and Technology (KAIST), Daejeon, 34141, South Korea.
Education
Education
Ph.D. Physics (July 2010-July 2015): Theoretical Physics Division, Physical Research Laboratory, Ahmedabad, India.
MSc Physics (2007-09): Department of Physics and Astrophysics, University of Delhi, New Delhi, India
BSc (Hons.) Physics (2004-07): Department of Physics, Deshbandhu College, University of Delhi, New Delhi, India
Research Interests
Research Interests
Development of many-body theories and their applications to atomic, molecular, and material systems (Coupled-Cluster, RPA, MP2, DFT, GW theory).
Perovskites for blue light optoelectronic applications.
Catalysis: Biomass conversion, electrocatalysis (ORR, HER, OER reactions) for efficient and sustainable energy technologies (e.g. Fuel cells).
Designing anode material for alkali ion batteries.
Parity (P) and Time-reversal (T) violations in atomic and molecular systems.
Machine learning methods to scan chemical space.
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