Research

Research Overview

I am a theoretical physicist and computer scientist. My research experience includes, but not limited to, the development and utilization of novel theoretical methods and scientific software codes for modeling quantum materials and atomistic simulations. Additionally, my research focuses on gaining a comprehensive understanding of how these materials respond to external stimuli such as light, electric fields, and magnetic fields. My current research aims to advance materials modelling and simulations by harnessing cutting-edge technologies in high-performance computing (HPC), data science (including artificial intelligence and machine learning), and quantum computing. 

DEVELOPMENTS IN ELECTRONIC STRUCTURE THEORY

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.

Related Publications

• 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"

• 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"

• 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"

• 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"

• 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"

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

• 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"

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

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

• 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"

• 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"

• 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?"

Book Chapters 

• 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 Talks / Posters

• M. Hemanadhan and Manoj K. Harbola, "Excitation energies of molecules within time-independent density functional theory", at 58th DAE-Solid State Physics Symposium 2013 (DAE-SSPS), Thapar University, Patiala, Punjab − India (17 Dec.–21 Dec. 2013) [Poster].

• M. Hemanadhan and Manoj K. Harbola, "Testing excited-state energy density functional and potential with the ionization potential theorem", at DAE BRNS Symposium on Current Trends in Theoretical Chemistry (CTTC-2013), Bhabha Atomic Research Centre, Mumbai − India (26 Sep.–28 Sep. 2013)  [Poster].

• M. Hemanadhan and Manoj K. Harbola, "Response function analysis of excited-state kinetic energy functional", at The Symposium Challenges in Density Matrix and Density Functional Theory (DFTM2012), Ghent University, Ghent − Belgium (01 Apr.–06 Apr. 2012) [Poster].

• M. Hemanadhan, "Linear response function of excited-homogeneous electron gas; Implications for the kinetic energy functional for excited-states", at International Conference on Advanced Materials (ICAM-2011), PSG College of Technology, Coimbatore, Tamil Nadu − India (12 Dec.–16 Dec. 2011) [Talk].

• M. Hemanadhan and Manoj K. Harbola, "Excited-state kinetic energy functional", at Current Trends in Condensed Matter Physics 2010 (CTCMP 2010), NISER, IOP Campus, Bhubaneswar, Orissa − India (15 Dec.–19 Dec. 2010) [Poster].

SCIENTIFIC SOFTWARE DEVELOPMENT

Treating double excitations within time-dependent DFT (TD-DFT) is one of the most challenging problems in quantum chemistry. Dressed TD-DFT addresses this issue by introducing frequency-dependent terms absent in the “conventional" adiabatic exchange-correlation kernel. In this work, we developed a new algorithm for preselecting the dominant 2h2p (double) excitations in dressed TDDFT and implemented them in deMon2k molecular code. This work is important for understanding photochemical and photophysical processes, and in designing molecular photoswitches.

Related Publications

• 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"

Tutorial

• 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)"

Conference Talks 

• FLOSIC All Hands Meeting, Central Michigan University, Mt. Pleasant, Michigan − USA (28 Sept.-29 Sept. 2018)
  "Implementation of time-dependent density functional response equations in the FLOSIC code" [Invited]

• Hemanadhan Myneni and Mark E. Casida, "On the Calculation of Δ < S2 > for Electronic Excitations in Time-Dependent Density-Functional Theory", at Telluride Science Research Center (TSRC) on Excited States: Electronic Structure and Dynamics, Telluride, Colorado, USA (17 July-21 July 2017) [Invited Talk].

• Département de Chimie Moléculaire Day, Université Joseph Fourier, Grenoble − France (29 Jun. 2015).
  "Light (re)action: Dressing up its effects through TD-DFT" [Invited talk]

• M. Hemanadhan and Mark E. Casida, "Perturbative Preselection of Doubles in Dressed TD-DFT", at 16"th International Conference on Density Functional Theory and its Applications (DFT-2015), University of Debrecen, Debrecen − Hungary (31 Aug.–04 Sep. 2015) [Talk].

• M. Hemanadhan, "Dressed TD-DFT in deMon2k", at 15th deMon developers workshop, Sofia University, Sofia − Bulgaria (28 May–31 May 2015).

STRONG MAGNETIC-FIELD EFFECTS ON INTERMOLECULAR INTERACTIONS

High-field magnets have become an important research tool in the ongoing quest of designing exotic novel materials. However, the influence of strong magnetic fields on the physico-chemical properties of liquid water has been a debated topic for several decades. We performed rigorous quantum calculations for the first time on the water clusters, and showed that it is not possible to measure the effects of magnetic field of the order of 40 T. 

Related Publications

• 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

Conference Talks 

• U.S. Army Research Laboratory, Aberdeen, MD, USA (06/2017).
  "Effect of strong magnetic fields on intermolecular interactions" [Invited talk]

• Hemanadhan Myneni, Dariusz Kedziera, Jan W. Andzelm, Erik I. Tellgren, Trygve Helgaker, and Krzysztof Szalewicz, "A Density Functional Theory Study of Magnetic Fields Effects on the Intermolecular Interactions" at APS March Meeting 2018, Los Angeles, CA − USA (05 Mar.-09 Mar. 2018).

• Myneni Hemanadhan, Dariusz Kedziera, Jan W. Andzelm, Erik I. Tellgren, Trygve Helgaker, and Krzysztof Szalewicz, "Effect of Strong Magnetic Fields on Water" at The 57th Sanibel Symposium on “The Theory Meeting for Theoreticians” on St. Simons Island, GA − USA (19 Feb.-24 Feb. 2017).

• Myneni Hemanadhan, Dariusz Kedziera, Krzysztof Szalewicz, Jan W. Andzelm, Erik I. Tellgren, and Trygve Helgaker, "Theoretical Studies on the Effect of Strong Magnetic Fields on Water", at 2016 Annual Meeting of the APS Mid-Atlantic Section, Newark, DE − USA (15 Oct.-16 Oct. 2016).

• Myneni Hemanadhan, Dariusz Kedziera, Krzysztof Szalewicz, Jan W. Andzelm, Erik I. Tellgren, and Trygve Helgaker, "Effects of strong magnetic field on water", at Penn Conference in Theoretical Chemistry (PCTC) - Light Matter Interactions, Philadelphia − USA (19 Aug.-20 Aug. 2016).

DEVELOPMENT OF A POLARIZABLE FORCE FIELD FOR MOLECULAR DYNAMICS SIMULATIONS

Most commonly used force fields in classical molecular dynamics and hybrid QM/MM simulations are based on fixed-value point charges for describing the electrostatic interactions. But this simple electrostatic treatment does not include an explicit representation of the intramolecular polarization. To account for polarization, recently, we developed a polarizable potential for describing the interaction between acetonitrile molecules. The electrostatic interaction is represented using a single center multipole expansion (SCME) as has been done previously for H2O whereas the non-electrostatic in a pair-wise fashion.

Related Publications

• 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"

Conference Talks 

• "The SCME Polarizable Force Field (Towards multiscale modeling: polarizable embedding QM/MM)" at the 21st deMon Developers Workshop, Kananaskis, Alberta, Canada (13 Oct. - 17 Oct. 2022)

• "Density functional theory studies of acetonitrile clusters & solid", Psi-k conference, Lausanne, Switzerland (22 Aug. - 25 Aug. 2022).

• "Polarizable force field for acetonitrile based on the single center multipole expansion", WATOC 2020, Vancouver, Canada (03 Jul. - 08 Jul. 2022). 

Quantum

WIP

• "Towards Quantum Cryptography and Cyber Security Impacts" at the Icelandic HPC Community Workshop on Cyber Security, Reykjavik, Iceland (27 Oct. 2022). (slides). 

• [27th Mar 2023] Attended "Spring School on Quantum Information Processing - Gate-based and Annealing Systems" organized by the Jülich Supercomputing Centre, Forschungszentrum Jülich, Germany. 

• [28th Nov 2022] Attended “QC-4C: Quantum Computers for Chemistry” at the University of Helsinki, Kumpula campus, Helsinki, Finland.

Energy related - CFD

WIP

Related Publications

• R. Hassanian, H. Myneni, Á. Helgadóttir, and M. Riedel, Physics of Fluids 35, 075118 (2023); https://doi.org/10.1063/5.0157897
  "Deciphering the dynamics of distorted turbulent flows: Lagrangian particle tracking and chaos prediction through transformer-based deep learning models"

Conference Talks/Posters

• 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 [Accepted].
  "Vertical Axis Wind Turbine Powers Telecom Towers: Green and Clean Configuration"

• 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"

Other

• [29th Mar 2023] Talk on "An Overview of the European HPC Strategy and Highlights from the Icelandic HPC Communities" at the ‍summer school on "High Performance and Disruptive Computing in Remote Sensing", Reykjavik, Iceland

# Last update: 31 March 2023