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Group Members


Group Leader

Dr. Prasanjit Samal

Group Leader

psamal@niser.ac.in

Curriculum Vitae
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PhD

Mr. Subrata Jana

PhD Student

subrata.jana@niser.ac.in

Curriculum Vitae
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Personal Webpage
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Dr. Rabeet Singh

Post Doctoral Fellow

rabeet@niser.ac.in

Curriculum Vitae
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Homepage
ORCID iD iconorcid.org/0000-0001-5657-057X

PhD

Mr. Abhilash Patra

PhD Student

abhilashpatra@niser.ac.in

ResearchGate
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PhD

Mr. Bikash Patra

PhD Student

bikash.patra@niser.ac.in

ResearchGate
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Collaborators

Prof. Manoj Kumar Harbola

Indian Institute of Technology Kanpur, Kanpur, India-208016

mkh@iitk.ac.in

Dr. Lucian A. Constantin

Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, I-73010 Arnesano, Italy

lucian.constantin@iit.it


Research

Ongoing Project

  1. Exchange-correlation functionals for low dimensional systems
    • Exchange energy functionals based on DME in 2D and corresponding correlation energy functional.
    • Colle-Salvetti type correlation energy functional.
  2. Exchange-Correlation functionals in three-dimensions.
    • Long-range corrected hybrid functionals for molecular systems.
    • Screened meta-GGA hybrids for solids.
  3. Development of the Pseudo-potential approach for meta-GGA functionals in plane wave basis set codes.
  4. Development of the accurate semi-local exchange potential for band gap calculations.
  5. Applying meta-GGA range-separated functionals in the time-dependent DFT.
  6. TDDFT applied to molecules and solids with meta-GGA kernels.
  7. Implementation of meta-GGA range-separated hybrid functionals in the all-electron codes.
  8. Development of dielectric dependent meta-GGA level range-separated hybrid functionals.
  9. Use of non-local van der Waals density functionals with semi-local exchange-correlation functionals.
  10. Study of non-local electron correlation in biological molecules and their interaction with metal surfaces.
  11. Study of the meta-GGA level hybrid functionals in the prediction of excited state properties: A comprehensive comparison with many body GW approximations.

Recent Activities

Physics
Development of screened range-separated meta-GGA hybrid functional for solid (submitted).
Physics
Band gap comparison of screened range-separated meta-GGA hybrid functional with HSE06 functional (submitted)
Physics
First principle simulation of nano material.

Recent Activities

Physics
Lattice constant comparison of screened range-separated meta-GGA hybrid functional with HSE06 functional (submitted)
Physics
Exchange potentials for 6-electron parabolic quantum dot using different 2D-functionals. J. Phys. Chem. A 122, 3455 (2018)
Physics
Meta-GGA exchange-hole for two-dimensional quantum system J. Phys. Chem. A 121, 4804 (2017)

Address

Dr. Prasanjit Samal

FC - 405 (Off.), School of Physical Sciences

National Institute of Science Education and Research (NISER), Bhubaneswar

PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda
PIN-752050, Odisha, INDIA

Phone : +91-674-2494283, Fax : +91-674-2494262

psamal@niser.ac.in