PUBLICATIONS
Journal articles
Published/under communications
2022
38. Slater transition methods for core-level electron binding energies, S. Jana and John M. Herbert, (submitted).
37. Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study, A Ghosh, S Jana, T Rauch, F Tran, M A. L. Marques, S Botti, L A. Constantin, M K. Niranjan, P Samal, J. Chem. Phys. 157, 124108 (2022).
36. Correct and accurate polymorphic energy ordering of transition-metal monoxides obtained from semilocal and onsite-hybrid exchange-correlation approximations, A. Ghosh, S. Jana, M. K. Niranjan, F. Tran, D. Wimberger, P. Blaha, L. A. Constantin, and P. Samal, J. Phys. Chem. C 126, 34, 14650-14660 (2022).
35. Solid-state performance of a meta-GGA screened hybrid density functional constructed from Pauli kinetic enhancement factor dependent semilocal exchange hole, S. Jana, L. A. Constantin, S. Śmiga, and P. Samal, J. Chem. Phys. 157(2), 024102 (2022).
2021
34. Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor, A. Ghosh, S. Jana, M. K. Niranjan, S. K. Behera, L. A. Constantin, P. Samal, Journal of Physics: Condensed Matter, 34 075501 (2021).
33. Benchmark test of a dispersion corrected revised Tao–Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids, S. Jana, H. Myneni, S. Śmiga, L. A. Constantin, P. Samal, J. Chem. Phys. 155 (11), 114102 (2021).
32. Band gap of two-dimensional materials: thorough assessment of modern exchange-correlation functionals, F. Tran, J. Doumont, L. Kalantari, P. Blaha, T. Rauch, P. Borlido, S. Botti, M. A. L. Marques, A. Patra, S. Jana, P. Samal, J. Chem. Phys. 155 (10), 104103
31. Accurate density functional made more versatile, S. Jana, S. K. Behera, S. Smiga, L. A. Constantin, and P. Samal, J. Chem. Phys. 155 (2), 024103 (2021).
30. Renormalization group analysis of weakly interacting van der Waals Fermi system, S. K. Behera, M. Ahalawat, S. Jana, P. Samal, P. Deb Journal of Physics: Condensed Matter 33 (33), 335604 (2021).
29. Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals,
A. Patra, S. Jana, P. Samal, F. Tran, L. Kalantari, J. Doumont, and P. Blaha, J. Phys. Chem. C, 125, 20, 11206-11215 (2021).
28. Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids, S. Jana, S. K. Behera, S. Smiga, L. A. Constantin, and P. Samal, New J. Phys. 23, 063007 (2021).
27. Correct Structural Phase Stability of FeS2 , TiO2 , and MnO2 from a Semilocal Density Functional, B. Patra, S. Jana, L. A. Constantin, and P. Samal, J. Phys. Chem. C 125, 7, 4284-4291 (2021).
2020
26. Accurate water properties from an efficient ab-initio method. S. Jana, L. A. Constantin, and P. Samal., J. Chem. Theo. Comp. 16, 2, 974-987 (2020).
25. Screened range-separated hybrid by balancing the compact and slowly varying density regimes: Satisfaction of local density linear response, S. Jana, A. Patra, L. A. Constantin, and P. Samal, J. Chem. Phys. 152, 044111 (2020).
24. Improved transition metal surface energies from a generalized gradient approximation developed for quasi two-dimensional systems, A. Patra, S. Jana, L. A. Constantin, L. Chiodo, and P. Samal, J. Chem. Phys. 2DMS2020, 151101 (2020).
23. Efficient yet Accurate Dispersion-Corrected Semilocal Exchange-Correlation Functionals For Non-Covalent Interactions, A. Patra, S. Jana, L. A. Constantin, and P. Samal, J. Chem. Phys. 153, 084117 (2020).
22. Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Term, S. Jana, S. Smiga, L. A. Constantin, and P. Samal, J. Chem. Theory Comput., 16, 12, 7413-7430 (2020).
21. Improved solid stability form a screened range-separated hybrid functional by satisfying semiclassical atom theory and local density linear response, S. Jana, B. Patra, S. Smiga, L. A. Constantin, and P. Samal, Phys. Rev. B 102 (15), 155107 (2020).
20. Insights from the density functional performance of water and water-solid interactions: SCAN in relation to other meta-GGAs, S. Jana, A. Patra, S. Smiga, L. A. Constantin, and P. Samal, J. Chem. Phys. 153, 214116 (2020).
19. A way of resolving the order-of-limit problem of Tao-Mo semilocal functional, A. Patra, S. Jana, and P. Samal, J. Chem. Phys. 153 (18), 184112 (2020).
2019
18. Screened hybrid meta-GGA exchange-correlation functionals for extended systems, S. Jana and P. Samal, Phys. Chem. Chem. Phys., 21, 3002-3015 (2019).
17. Long-range screened hybrid functional theory satisfying the local density linear response, S. Jana, A. Patra, L. A. Constantin, H. Myneni and P. Samal, Phys. Rev. A, 99, 042515 (2019).
16. Improving the performance of Tao-Mo non-empirical density functional with broader applicability in quantum chemistry and material sciences, S. Jana, K. Sharma, and P. Samal. J. Phys. Chem. A, 123, 29, 6356-6369 (2019).
15. Efficient band gap prediction of semiconductors and insulators from a semilocal exchange-correlation functional , B. Patra, S. Jana, L. A. Constantin, and P. Samal, Phys. Rev. B, 100, 045147 (2019).
14. Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids, A. Patra, S. Jana, H. Myneni and P. Samal. Phys. Chem. Chem. Phys., 21, 19639-19650 (2019).
13. Relevance of the Pauli kinetic energy density for semilocal functionals, B. Patra, S. Jana, L. A. Constantin, and P. Samal Phys. Rev. B, 100, 155140 (2019).
12. Performance of Tao-Mo Semilocal Functional with rVV10 Dispersion-Correction: Influence of Different Correlation. A. Patra, S. Jana, and P. Samal., J. Phys. Chem A, 123, 49, 10582-10593 (2019).
2018
11. Gradient approximated exchange energy functionals with improved performances for two-dimensional quantum dot systems, S. Jana, A. Patra and P. Samal, Phys. E 97, 268-276 (2018).
10. Exploration of near the origin and the asymptotic behaviors of the Kohn-Sham kinetic energy density for two-dimensional quantum dot systems with parabolic confinement, S. Jana and P. Samal, J. Chem. Phys. 148, 024111 (2018).
9. Long-range corrected density functional through the density matrix expansion based semilocal exchange hole, B. Patra, S. Jana and P. Samal, Phys. Chem. Chem. Phys., 20, 8991-8998 (2018).
8. A meta-GGA level screened range-separated hybrid functional by employing short-range Hartree-Fock with a long range semilocal functional, S. Jana and P. Samal, Phys. Chem. Chem. Phys., 20, 8999-9005 (2018).
7. A Parameter-Free Semilocal Exchange Energy Functional for Two-Dimensional Quantum Systems, A. Patra, S. Jana and P. Samal, J. Phys. Chem. A 122(13), 3455-3461 (2018).
6. Inhomogeneity induced and appropriately parameterized semilocal exchange and correlation energy functionals in two-dimensions, A. Patra, S. Jana and P. Samal, J. Chem. Phys. 148, 134117 (2018).
5. Assessing the performance of the Tao-Mo semilocal density functional in the projector-augmented-wave method, S. Jana, A. Patra and P. Samal, J. Chem. Phys. 149, 044120 (2018).
4. Efficient lattice constants and energy band gaps for condensed systems from a meta-GGA level screened range-separated hybrid functional, S. Jana, A. Patra, and P. Samal, J. Chem. Phys. 149, 094105 (2018).
3. Assessing the performance of the recent meta-GGA density functionals for describing the lattice constants, bulk moduli, and cohesive energies of alkali, alkaline-earth, and transition metals, S. Jana, K. Sharma, and P. Samal, J. Chem. Phys. 149, 164703 (2018).
2. On the many-electron self-interaction error of the semilocal exchange hole based meta-GGA level range-separated hybrid with the B88 hybrids, S. Jana, B. Patra, H. Myneni, and P. Samal, Chem. Phys. Lett. Volume 713, Pages 1-9 (2018).
2017
1. Semilocal Exchange Energy Functional for Two-Dimensional Quantum Systems: A Step Beyond Generalized Gradient Approximations, S. Jana and P. Samal, J. Phys. Chem. A 121, 4804 (2017).