Publications

# Last update: 4 June 2025

Click here for Hemanadhan Myneni's Google Scholar profile.

Publications in peer-reviewed journals

1. Benedikt O. Birgisson, Marta Galyńska, Hemanadhan Myneni, Elvar Ö. Jónsson, Ragnar Bjornsson, and Hannes Jónsson, The Journal of Physical Chemistry Letters 16, 5844 (2025) [Link]
   "Localised and Delocalised Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals"

2. Sreejith Sudhakaran Jayabhavan, Hemanadhan Myneni, Morris Riedel, and Krishna K. Damodaran, Supramolecular Chemistry 34, 414 (2023) [Link]
   "Analyzing the Self-Assembly Modes in Chiral Multi-Component Gels Based on Donor and Acceptor Moieties"
   (First author from the theory side; performed all computational work in collaboration with experimentalists.)

3. Reza Hassanian, Hemanadhan Myneni, Ásdis Helgadóttir, and Morris Riedel, Physics of Fluids 35, 075118 (2023); [Link]
   "Deciphering the dynamics of distorted turbulent flows: Lagrangian particle tracking and chaos prediction through transformer-based deep learning models"

4. Hemanadhan Myneni, Elvar O. Jónsson, Hannes Jónsson*, and Asmus O. Dohn*, The Journal of Physical Chemistry B 126, 9339 (2022) [Link]
   "Polarizable force field for acetonitrile based on the single-center multipole expansion"

5. Kai Trepte, Sebastian Schwalbe, Simon Liebing, Wanja Timm Schulze, Jens Kortus, Hemanadhan Myneni, Aleksei Ivanov, Susi Lehtola, J. Chem. Phys. 155, 224109 (2021)  [Link]
   "Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking"

6. 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"

7. 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"

8. Chandra Shahi, Puskar Bhattarai, Kamal Wagle, Biswajit Santra, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Koblar A. Jackson, Juan E. Peralta, Kai Trepte, Susi Lehtola, Niraj K. Nepal, Hemanadhan Myneni, Bimal Neupane, Santosh Adhikari, Adrienn Ruzsinszky, Yoh Yamamoto, Tunna Baruah, Rajendra R. Zope, and John P. Perdew, J. Chem. Phys. 150, 174102 (2019) [Link]
   "Stretched or noded orbital densities and self-interaction correction in density functional theory"

9. 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"

10. 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"

11. Hemanadhan Myneni and Mark E. Casida, Comput. Phys. Comm. 213, 72 (2017) [Link]
    "On the Calculation of Δ < S2 > for Electronic Excitations in Time-Dependent Density-Functional Theory"

12. 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"

13. M. Hemanadhan, Md. Shamim, and Manoj K. Harbola, J. Phys. B: At. Mol. Opt. Phys. 47, 115005 (10pp) (2014) [Link]
    "Testing excited-state energy density functional and potential with the ionization potential theorem"

14. M. Hemanadhan and Manoj K. Harbola, Eur. Phys. J. D 66, 57(1)-57(4) (2012) [Link]
    "Response function analysis of excited-state kinetic energy functional constructed by splitting k-space"

15. M. Hemanadhan and Manoj K. Harbola, J. Mol. Struct.: Theochem 943, 152-157 (2010). (Special Issue : Conceptual Aspects of Electron Densities and Density Functionals) [Link]
    "Is it possible to construct excited-state energy functionals by splitting k-space?"

16. M. Hemanadhan, Ch. Bapanayya and S. C. Agarwal, J. Vac. Sci. Technol. A 28, 625-626 (2010) [Link]
    "Simple flash evaporator for making thin films of compounds"

Pre-prints / arXiv / Others

1. Abhishek Bhattacharjee, Hemanadhan Myneni*, Manoj K. Harbola, Prasanjit Samal, arXiv:2512.20564 [cond-mat.mtrl-sci] [Link]
   "Kinetic energy constructed from exact gradient expansion of second order in uniform gas limit"

2. Hemanadhan Myneni, D. Kedziera, J.W. Andzelm, J. Austad, E.I. Tellgren, T. Helgaker, and K. Szalewicz, (to be submitted)
   Effects of strong magnetic fields on water from rigorous quantum calculations
   https://www.dropbox.com/s/it6r1cbx8b1k3et/Hemanadhan_Krzysztof_Water1.pdf?dl=0

3. Subrata Jana, Hemanadhan Myneni, and Prasanjit Samal, arXiv:1707.01071 [cond-mat.mtrl-sci] [Link]
   "Assessing the band gap problem by improving upon the semilocal exchange hole potential"

4. M. Hemanadhan and Manoj K. Harbola, arXiv:1409.5242v2 [physics.chem-ph] (2014) [Link]
   "Estimation of correlation energy for excited-states of atoms"

Book Chapters 

1. Manoj K. Harbola, M. Hemanadhan, Md. Shamim and P. Samal, In Concepts and Methods in Modern Theoretical Chemistry, Vol. 1 : Electronic Structure and Reactivity, Eds. S. K. Ghosh and P. K. Chattaraj, CRC Press, 99-118 (2013) [Link]
   "Energy functionals for excited states"

Conference Proceedings

1. M. Stenlund, H. Myneni, and M. Riedel, In Proceedings of the Joint 25th Nordic Conference on Computational Linguistics and 11th Baltic Conference on Human Language Technologies (NoDaLiDa/Baltic-HLT 2025), pages 688–696, Tallinn, Estonia. University of Tartu Library.
   "'Surface-Level Morphological Segmentation of Low-resource Inuktitut Using Pre-trained Large Language Models" [Link]

2. R. Hassanian, H. Myneni, Á. Helgadóttir, and M. Riedel, Presented at The 6th International Conference on Electrical Engineering and Green Energy (CEEGE 2023), Grimstad, Norway 2023 [Link].
   "Vertical Axis Wind Turbine Powers Telecom Towers: Green and Clean Configuration"

3. R. Hassanian, H. Myneni, Á. Helgadóttir, G. Houzeaux, A. Lintermann, and M. Riedel, Presented at the 34th International Conference on Parallel Computational Fluid Dynamics (ParCFD2023), Cuenca, Ecuador 2023 [Accepted].
   "Lattice Boltzmann method speedup via computing accelerating compiler and parallel computing: flow over cylinder with high reynolds"

4. M. Hemanadhan and Manoj K. Harbola, AIP Conf. Proc. 1591, 1170 (2014) [Link]
   "Excitation energies of molecules within time-independent density functional theory"

5. Manoj K. Harbola, M. Hemanadhan, Md. Shamim, P. Samal, J. Phys.: Conf. Ser. 388, 012011-626 (2012) [Link]
   "Excited-state density functional theory"

6. M. Hemanadhan and Manoj K. Harbola, In Crystal Growth and Computational Materials Science, Eds. S. Jayakumar, P. Ravindran, R. Arun Kumar, C. Sudarshan, MacMillan Advanced Research Series, 2012 (ISBN: 9789350590485) [Link]
   "Linear Response Function of Excited-homogeneous electron gas; Implications for the kinetic energy functional for excited-states"

Thesis

1. Hemanadhan Myneni, Department of Physics, Ph.D. Thesis, Indian Institute of Technology Kanpur, India (2014).
   "Study of excited-state energy density functionals constructed by splitting k-space for homogeneous electron gas" [Link]

2. M. Hemanadhan, Preparation and characterization of switching chalcogenide glass Ge2Sb2Te5 [Link]

Tutorials

1. Hemanadhan Myneni and Mark E. Casida, deMon-2k and deMonNano tutorial, CECAM (2015). [PDF]  
   "Time-Dependent Density-Functional Theory (TD-DFT): A Hands-On Tutorial (deMon TD-DFT tutorial)"