List of Peer-Reviewed Publications

1. A. K Kundu, P. M. Sheverdyaeva, K. S. R. Menon, S. Mandal, and C. Carbone: "Spin Selective Evolution of Zhang-Rice State in Binary Transition Metal Oxide." arXiv:2310.17833 (2023).   Phys. Rev. B, 109, 195111 (2024).

2. K. Haule and S. Mandal: "All electron GW with linearized augmented plane waves for metals and semiconductors", Comp. Phys. Comm. 295, 108986 (2024).

3. A.  Annaberdiyev, S. Mandal, L. Mitas, J. T. Krogel, and P.  Ganesh: "The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6". npj Quantum Materials, 8, 50 (2023)(Nature Publishing Group).

4. D. Pant, S. Pokharel, S. Mandal, Dukka B. KC, and R. Pati: "DFT-aided machine learning-based discovery of magnetism in Fe-based bimetallic chalcogenides" Scientific Reports, 13, 3277 (2023)(Nature Publishing Group).  

5. S. Mandal, K. Haule, K. M. Rabe, and D. Vanderbilt: "Electronic correlation in nearly free electron metals with beyond-DFT methods",  npj computational materials,  8, 181 (2022) (Nature Publishing Group); arXiv:2101.03262.

------ ----------------------------Prior to West Virginia University------------------------------------

6. D. Pant, S. Aryal, S. Mandal, and R. Pati: "Emergence of Ferromagnetism Due to Spontaneous Symmetry Breaking in a Twisted Bilayer Graphene Nanoflex ", Nano Letters 21, 7548 (2021).  

7. Z. Zhang*, S. Mondal*, S. Mandal*, J. M. Allred*, N. Alsadat Aghamiri, A. Fali, Z. Zhang, H. Zhou, H Cao, F. Rodolakis, J. L. McChesney, Q. Wang, Y. Sun, Y. Abate, K. Roy, K. M. Rabe, S. Ramanathan: "Neuromorphic learning with Mott insulator NiO." Proceedings of the National Academy of Sciences (USA), 118(39), e2017239118 (2021) doi:10.1073/pnas.2017239118. Press release: EurekAlert & physicsworld.com

8. K. Choudhary, et al. "JARVIS: An Integrated Infrastructure for Data-driven Materials Design ",  npj computational materials 6, 173 (2020)(Nature Publishing Group).

9. S. Mandal, K. Haule, K. M. Rabe, and D. Vanderbilt: "Influence of magnetic ordering on the spectral properties of binary transition metal oxides", Phys. Rev. B  100, 245109 (2019).

10. S. Mandal, K. Haule, K. M. Rabe, and D. Vanderbilt: "Systematic beyond-DFT study of binary transition metal oxides",  npj computational materials,  5, 115 (2019) (Nature Publishing Group).

11. M. Kim*, S. Mandal*, E. Mikida, K. Chandrasekar, E. Bohm, G. J. Martyna, L. V. Kale, and S. Ismail-Beigi: "Scalable GW software for quasiparticle properties using OpenAtom", Comp. Phys. Comm. 244, 427 (2019).    

12. K. Zou, S. D. Albright, O. E. Dagdeviren, M. D. Morales-Acosta, G. H. Simon, C. Zhou, S. Mandal, S. Ismail-Beigi, U. D. Schwarz, E. I. Altman, F. J. Walker, and C. H. Ahn: " Revealing surface-state transport in ultrathin topological crystalline insulator SnTe films", APL Mater. 7, 051106 (2019). (Editor's pick)

13. O. E. Dagdeviren*, S. Mandal*, K. Zou*, C. Zhou, G. H. Simon, F. J. Walker, C. H. Ahn, U. D. Schwarz, S. Ismail-Beigi, and E. I. Altman: " Suppression of the spectral weight of topological surface states on the nanoscale via local symmetry breaking", Phys. Rev. Mat. 2, 114205 (2018). 

14. S. Mandal, R. E. Cohen, K. Haule: "Valence and Spin fluctuations in the Mn-doped ferroelectric BaTiO3", Phys. Rev. B 98, 075155 (2018).

15. S. Mandal, P. Zhang, S. Ismail-Beigi, K. Haule: "How correlated is the FeSe/SrTiO3 system ?", Phys. Rev. Lett.  119, 067004 (2017)[arXiv:1609.06815.]

16. O. E. Dagdeviren, C. Zhou, K. Zou, G. H. Simon, S. Albright, S. Mandal, M. D. Morales-Acosta, X. Zhu, S. Ismail-Beigi, F. J. Walker, C. H. Ahn, U. D. Schwarz, and E. I. Altman: "Length Scale and Dimensionality of Defects in Epitaxial SnTe Topological Crystalline Insulator Films", Advanced Materials Interfaces 4, 1601011( 2017). ( Editor's choice for the back cover page of January 2017 edition vol 4, No. 2)

17. N. Jain, E. Bohm, E. Mikida, S. Mandal, M. Kim, S. Ismail-Beigi, G. J. Martyna, L. V. Kale: "OpenAtom: Scalable ab-initio molecular dynamics with diverse capability", ISC High Performance 2016, 139-158 (2016). DOI: 10.1007/978-3-319-41321-1 8. (selected for ISC 2016 Award-Winning Research Papers ).

18. K. Zou*, S. Mandal*, S. Albright, R. Peng, Y. Pu, D. Kumah, G. Simon, O. E. Dagdeviren, X He, I. Bozovic , U. D. Schwarz, E. I. Altman, D. Feng, F. J. Walker, S. Ismail-Beigi, and C. H. Ahn: "The role of double TiO2 layers at the interface of FeSe/ SrTiO3 superconductors" , Phys. Rev. B Rapid Communications 93, 180506(R) (2016).

19. S. Mandal, R. E. Cohen, and K. Haule: "Strong Pressure Dependent Electron-Phonon Coupling in FeSe", Phys. Rev. B Rapid Communications 89, 220502(R) (2014).

20. S. Mandal, R. E. Cohen, and K. Haule: "Pressure suppression of electron correlation in the collapsed tetragonal phase of CaFe2 As 2: A DFT-DMFT investigation", Phys. Rev. B Rapid Communications 90, 060501 (R) (2014).

21. S. Mandal, R. Pati:"What determines the sign reversal of magnetoresistance in a molecular tunnel junction?",             ACS Nano 6, 3580 (2012).

22. K. Dhungana, S. Mandal, R. Pati: "Switching of Conductance in a Molecular Wire: Role of Junction Geometry, Interfacial Distance, and Conformational Change", J. Phys. Chem. C 116, 17268 (2012).

23. S. Mandal, R. Pati: "Mechanism behind the switching of current induced by a gate field in a semiconducting nanowire junction", Phys. Rev. B 84, 115306 (2011).

24. S. Mandal, R. Pati: "Codoping in a single molecular junction from first principles", Phys. Rev. B 83, 195420 (2011)

25. S. Mandal, R. Pati: "Quantum confinement and phase transition in PbS nanowire: A first principles study" Chem. Phys. Lett. 479, 244 (2009).

26. S. Mandal, G. Dixit, B. K. Sahoo, R. K. Chaudhuri, S. Majumder. "Theoretical spectroscopic studies of the atomic transitions and lifetimes of low-lying states in Ti IV" J. Phys. B: At. Mol. Opt. Phys. 41, 5 (2008).

(co-first author=*)

  Recent Selected Invited Talks:

1. Advanced Cyberinfrastructure Training for Modeling Physical Systems at Rensselaer Polytechnic Institute, June 2023 (online).

2. S. N. Bose Centre, Kolkata, India, February 10, 2023.  

3. International Center for Theoretical Physics (ICTP), Italy in "21st International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods", January 13, 2023. 

4. Stanford Institute of Materials and Energy Sciences, Stanford University, February 2019.

Selected List of Conference Publications (Contributed Talks):

1. " Parallel performance for large scale GW calculation using the OpenAtom software”, American Physical Society March meeting, New Orleans, LA, March 13, 2017.

2. "Towards high scalable GW calculations", American Physical Society March meeting, Baltimore, MD, March 15, 2016.

3. "Role of double TiO2 layers at the FeSe/SrTiO3 superconducting interface:A Density functional study, American Physical Society March meeting, Baltimore, MD, March 15, 2016.

4. "Many body effects on the formal charge state of 3d -Transition Metal Doped BaTiO3", American Physical Society March Meeting, San Antonio, Texas, USA, 2nd March 2015.

5. "A DFT+DMFT Investigation on Electron-Phonon Coupling in FeSe", American Physical Society March Meeting, Denver, USA, 7th March 2014.

6. "Effect of Pressure on the Electronic Structure and Optical Properties of FeSe: A DFT+DMFT Study", American Physical Society March Meeting, Baltimore, USA, 18th March 2013.

7. " What determines the sign of magnetoresistance in a molecular tunnel junction?", American Physical Society March Meeting, Boston, USA, 28th February 2012.

8. "Towards single-atom-controlled Device", American Physical Society March Meeting, Dallas, USA, 24th March 2011.

9. "Quantum confinement and phase transition in PbS nanowire: A first principles study" American Physical Society March meeting 2009, Pittsburgh, USA.