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Group Members


Group Leader

Dr. Prasanjit Samal

Group Leader

Emails: psamal@niser.ac.in
Curriculum Vitae
ResearchGate
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Dr. Rabeet Singh

Postdoctoral Fellow (Jan 2018-Present)

Emails : rabeet@niser.ac.in,
rabeetsingh@gmail.com
Curriculum Vitae
ResearchGate
Google Scholar
ORCID iD iconorcid.org/0000-0001-5657-057X
PhD

Subrata Jana

PhD Student

Emails: subrata.niser@gmail.com,
subrata.jana@niser.ac.in
Curriculum Vitae
ResearchGate
Google Scholar
Personal Webpage

PhD

Abhilash Patra

PhD Student

Emails: abhilashpatra@niser.ac.in,
apabpatra12@gmail.com
ResearchGate
Google Scholar
PhD

Bikash Patra

PhD Student

Emails: bikash.patra@niser.ac.in
ResearchGate
Google Scholar
PhD

Ajanta Maity

Post Doctoral Fellow

Emails:ajmaityjnu@gmail.com
ResearchGate

Develop theoretical Models and Algorithms

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)

Available Positions

  1. Postdoc
    Eligibility: Postdoc positions are also available in our group. For postdoc position, the candidate must have a strong background in electronic structure theory or computational material science or theoretical quantum chemistry with good communication skill. Interested candidates must have experience in density functional calculations in any one of the electronic structure codes such as VASP, Quantum Espresso, ABINIT, FHI-AIMS, Q-CHEM, NWChem and ETSF codes. Strong programming skill in Fortran, Python, C (C++) and shell scripting is desirable. Interested candidates should send a cover letter with their Curriculum Vitae directly to psamal@niser.ac.in.
  2. Ph.D.
    Eligibility: Ph.D. students must be admitted to School of Physical Sciences, NISER. For PhD position, the candidate must have a good background in Condensed matter physics, Quantum mechanics, Mathematical physics, electrodynamics and atoms, molecular physics.
  3. M.S.
    Eligibility: Bachelors degree in Science or Engineering with Physics as a major or minor.

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