Accurate prediction of band gaps is key to design new materials for technological applications. We developed new semilocal exchange-correlation functionals and potentials within density functional theory (DFT) for modeling ground- and excited-states properties. We implemented them in various electronic structure codes (deMon2k, NWChem, VASP, etc. ), and tested them for wide variety of systems ranging from atoms, molecules to solids. Improved lattice constants, band-gaps, excitation energies were obtained with the new functionals in comparison to experiments. Some of the new density functionals are available through Libxc - MGGA_X_MBR (id=716): modified Becke-Roussel by Patra et al, and HYB_MGGA_XC_LC_TMLYP (id=720): Long-range corrected TM-LYP by Jana et al (Thanks to the Libxc team!). The new methods developed and applied in this work contribute to the expanding toolkit of electronic structure theory for challenging problems in the characterization and design of materials.
Subrata Jana, Hemanadhan Myneni, Szymon Śmiga, Lucian A Constantin, Prasanjit Samal, J. Chem. Phys. 155, 114102 (2021) [Link]
"Benchmark test of a dispersion corrected revised Tao–Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids"
Abhilash Patra, Subrata Jana, Hemanadhan Myneni and Prasanjit Samal, Phys. Chem. Chem. Phys. 21, 19639 (2019) [Link]
"Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids"
Subrata Jana, Abhilash Patra, Lucian A. Constantin, Hemanadhan Myneni, and Prasanjit Samal, Phys. Rev. A 99, 042515 (2019) [Link]
"Long-range screened hybrid functional theory satisfying the local density linear response"
Subrata Jana, Bikash Patra, Hemanadhan Myneni, and Prasanjit Samal, Chem. Phys. Lett., 713, 1 (2018) [Link]
"On the many-electron self-interaction error of the semilocal exchange hole based meta-GGA level range-separated hybrid with the B88 hybrids"
Prashant Singh, Manoj K. Harbola, M. Hemanadhan, Abhijit Mookerjee, and D. D. Johnson, Phys. Rev. B 93, 085204 (2016) [Link]
"Better band gaps with asymptotically corrected local exchange potentials"
# Last update: 21 August 2024