PUBLICATIONS

Journal articles (Published)

YEAR: 2026

58. Activating Dzyaloshinskii-Moriya Interactions in 2D Ti2Si through Selective Heavy-Atom Incorporation for Chiral Spintronic Nanodevices, D. Rani, G. Panda, S. Jana, and P. Samal ACS Applied Nano Materials, 9, 12, 5423-5434 (2026).

57. Accurate surface and interfacial properties from a nonempirical range-separated dielectric-dependent hybrid functional, A. Ghosh, S. Jana, D. Rani, S. Smiga, and P. Samal , Phys. Rev. B, 113 (8), 085122 (2026).

YEAR: 2025

56. Comprehensive First-Principles Study of Structural, Electronic, Mechanical, Optical, and Thermoelectric Properties of Fe-based Half-Heusler Compounds, S. Mahakal, S. Jana, K. Malik, and and P. Samal , ACS Appl. Energy Mater., 8, 23, 17416-17430 (2025).

55. High ZT and Low Lattice Thermal Conductivity in Defective Half-Heusler Zr0.75PtSb1−xBix Alloys: Promising for Mid- and High-Temperature Thermoelectric Applications, S. Mahakal, S. Jana, and P. Samal , J. Phys.: Condens. Matter, 37, 455501 (2025).

54. Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning, A. Singh, S. Jana, L. A. Constantin, F. D. Sala, P. Samal, and S. Smiga , J. Phys. Chem. Letts. 16, 8198-8208 (2025).

53. Advancing Excited-State Properties of two-dimensional Materials Using a Dielectric-Dependent Hybrid Functional, A. Ghosh, S. Jana*, M. Hossain, S. Smiga, and P. Samal , Physical Review B 112, 045128 (2025). [Accepted as Editors’ Suggestion]

52. Nonempirical dielectric dependent hybrid as an accurate starting point for the single shot G0W0 calculation of chalcopyrite semiconductors, S. Jana, A. Ghosh, A. Bhattacharjee, D. Rani, M. Hossain, and P. Samal , J. Chem. Phys. 162, 064104 (2025).

51. An Investigation into the Thermoelectric Characteristics of Silver-based Chalcopyrites Utilizing a Non-empirical Range-separated Dielectric-dependent Hybrid Approach, D. Rani, S. Jana, M. K. Niranjan, and P. Samal , Journal of Physical Chemistry C 129, 7, 3784-3797 (2025).

50. An analysis of regularized second-order energy expressions in the context of post-HF and KS-DFT calculations. What do we gain, and what do we lose?, I. Sawicki, V. Triglione, S. Jana, and S. Śmiga , Journal of Chemical Theory and Computation, 21, 2928-2941 (2025).

49. A meta-GGA level non-empirical dielectric-dependent and range-separated screened hybrid functional for reliable prediction of quantum material properties, S. Jana*, A. Bhattacharjee, S. Mahakal, S. Smiga, and P. Samal , Physical Review B 111, 115125 (2025).

48. Strain trailing band engineering and phonon transport of high ZT ZrCoBi half-Heusler alloy: a mechanistic understanding from first principles, S. Mahakal, A. Jana, S. Jana, and P. Samal, Phys. Chem. Chem. Phys. 27, 10758-10776 (2025)

YEAR: 2024

47. First-Principle Investigation of Structural, Electronic, and Phase Stabilities in Chalcopyrite Semiconductors: Insights from Meta-GGA Functionals D. Rani, S. Jana, M. K. Niranjan, and P. Samal. J. Phys.: Condens. Matter, Volume 36, Number 16, (2024).

46. Accurate band gaps and optical spectra of chalcopyrite semiconductors from a non-empirical range-separated dielectric-dependent hybrid: Comparison with many-body perturbation theory, A. Ghosh, S. Jana*, D. Rani, M. Hossain, M. K. Niranjan, and P. Samal. Phys. Rev. B, 109, 045133 (2024).

45. First step toward a parameter-free, nonlocal kinetic energy density functional for semiconductors and simple metals, A. Bhattacharjee, S. Jana*, and P. Samal. J. Chem. Phys., 160, 224110 (2024).

YEAR: 2023

44. Slater transition methods for core-level electron binding energies, S. Jana and J. M. Herbert, J. Chem. Phys. 158, 094111 (2023).

43. Slater transition methods for K-edge X-ray absorption excitation energies, S. Jana and J. M. Herbert J. Chem. Theory Comput. 19, 13, 4100-4113 (2023).

42. Simple and effective screening parameter for range-separated dielectric-dependent hybrids, S. Jana, A. Ghosh, L. A. Constantin, and P. Samal Phys. Rev. B 108, 045101 (2023).

41. Density functional applications of jellium with a local gap model correlation energy functional, S. Jana, L. A. Constantin, and P. Samal J. Chem. Phys. 159, 114109 (2023).

40. Semilocal Meta-GGA Exchange–Correlation Approximation from Adiabatic Connection Formalism: Extent and Limitations, S. Jana, S. Smiga, L. A. Constantin, and P. Samal. J. Phys. Chem. A, 127, 41, 8685-8697 (2023).

39. Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas, L. A. Constantin, S. Jana, S. Smiga, and Fabio D. Sala J. Chem. Phys. 159, 244111 (2023).

YEAR: 2022

38. Band Alignment at Heterointerface with Rapid Charge Transfer Supporting Excellent Photocatalytic Degradation of Methylene Blue under Sunlight, M. Talukdar, S. K. Behera, S. Jana, P. Samal, and P. Deb, Advanced Materials Interfaces, volume 9, number 7, pages 2101943 (2022).

37. 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, and P. Samal, J. Chem. Phys. 157 (2), 024102 (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. Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals, A. Ghosh, S. Jana*, T. Rauch, F. Tran, M. A. L. Marques, S. Botti, L. A. Constantin, M. K. Niranjan, and P. Samal, J. Chem. Phys. 157, 124108 (2022).

YEAR: 2021

34. 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).

33. 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).

32. 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).

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, J. Phys. Condens. Matter . 33 (33), 335604 (2021).

29. 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 (2021).

28. 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. Smiga, L. A. Constantin, P. Samal, J. Chem. Phys. 155 (11), 114102 (2021).

27. 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).

YEAR: 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 Terms 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).

YEAR: 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).

YEAR: 2018

11. Gradient approximated exchange energy functionals with improved performances for two-dimensional quantum dot systems, S. Jana, A. Patra and P. Samal, Physica 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).

YEAR: 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).

* Corresponding author

Book Chapter

1. Chapter 1 - hybrid density functionals as the workhorse of density functional theory for solids, in Density Functional Theory, L. A. Constantin and S. Jana, Theoretical and Computational Chemistry, Vol. 25, edited by A. E. Kuznetsov (Elsevier, 2025) pp. 3–21. (2025)