SANGEETA SHARMA - Max Planck Societysharma/sharma_cv.pdfSharma, J. K. Dewhurst, A. Sanna and E. K. U. Gross. Bootstrap approximation for the exchange-correlation kernel Bootstrap approximation

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[email protected] http://www1.mpi-halle.mpg.de/∼sharma/ +49 (0)345 5582913

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RESEARCH AREAS

Research ID: R-8269-2017

Light-matter interaction in laser

driven non-equilibrium states of

matter

Spectroscopy, excitonic physics

First principles treatment of strong correlation in solids and molecules

Low dimensional materials

Numerical methods and code

development

[http://elk.sourceforge.net/]

SANGEETA SHARMA BORN: INDIA, 1973 CITIZENSHIP: GERMAN

ACADEMIC RECORD

2012 -

Research group leader at Max-Planck-Institute für

Mikrostruktur-physik Halle, Germany.

Visiting professor at Indian Institute of Technology,

Roorkee, India, since 2013.

2009 - 2012

Postdoctoral Research Assistant at Max-Planck-

Institute für Mikrostruktur-physik Halle, Germany.

2005 - 2009

Postdoctoral Research Assistant at Freie

Universität, Berlin, Germany.

2002 - 2005

Postdoctoral Fellow at Karl-Franzens-Universität,

Graz, Austria.

2000 - 2002

Postdoctoral Research Assistant at Uppsala

University, Uppsala, Sweden.

1995 - 2000

Ph.D. Physics, Indian Institute of Technology,

Roorkee, India.

1993 - 1995

Master in Science with Hons., Indian Institute of

Technology, Roorkee, India.

1990 - 1993

Bachelor in Science, Meerut University, India.

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KEY PUBLICATIONS

1. J. K. Dewhurst, P. Elliott, S. Shallcross, E. K. U. Gross and S. Sharma. Laser induced inter-site spin

transfer. Nano Lett., 18 (3), 1842–1848 (2018) Complete first principles treatment of early time (< 100 fs) non-equilibrium light matter interaction in complex multi-sublattice materials, showing rich control of magnetic structure is possible by laser light.

2. S. Shallcross, S. Sharma, H. W. Weber. Anomalous Dirac point transport due to extended defects in bilayer graphene, Nat. Comm. 4, 342 (2017)

Using a model Hamiltonian approach we found that a single extended defect (partial dislocation) can

transform a 2d metal into a 2d insulator.

3. Kurt Lejaeghere et al. Reproducibility in density functional theory calculations of solids. Science 351, 6280 (2016).

I am of the main developers and copyright holders of the highly accurate and development oriented full potential all-electron Elk code, with a growing user base of over 1500 people around the world. This paper tested the accuracy of all modern day electronic structure codes, for which Elk was used as one of the benchmark codes (186 citations).

4. S. Sharma, J. K. Dewhurst, A. Sanna and E. K. U. Gross. Bootstrap approximation for the exchange-correlation kernel of time-dependent density functional theory. Phys. Rev. Lett. 107, 186401 (2011). First TD-DFT kernel capable of treating excitonic physics in complex solids, that has subsequently been applied to many molecules and solids (83 citations).

5. S. Shallcross, S. Sharma, E. Kandelaki and O. A. Pankratov. Electronic structure of turbostratic graphene. Phys. Rev. B 81, 165105 (2010).

Presented a complete theory of twist faults in graphene layers using a novel approach based on Diophantine conditions on electronic structure (151 citations).

6. S. Sharma, J. K. Dewhurst, N. N. Lathiotakis and E. K. U. Gross. Reduced Density Matrix

Functional for Many-Electron Systems. Phys. Rev. B 78, 201103 (R) (2008). Introduced one-body reduced density matrix theory capable of treating, for the first time, strong correlations in solids on an entirely ab-initio basis (90 citations).

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TEACHING

TEACHING POSITIONS HELD AND QUALIFICATIONS

Awarded visiting professorship in Indian Institute of Technology, Roorkee, India. Visit every three

months and participate in teaching activities.

Qualified Joint CSIR-UGC (NET). Examination conducted by Indian Council of Scientific and Industrial

Research (C.S.I.R). This is an eligibility test for the post of lecturer in any University in India.

PHD STUDENTS

2016-present • C. Lee (transient XMCD and MOKE).

2016-present • C. Y. Wang (laser induced spin/charge excitations in transition metal dichalcogenides).

2015-present • Tristan Müller (long range effects in the interaction of ultrafast lasers with matter).

2014-present • Nisha Singh (exchange correlation kernels beyond ALDA).

2013-2017 • Dilna Azhikodan (excitons in TMDCs).

2011-2015 • Kevin Krieger (spin manipulation by ultrafast lasers).

POST DOCTORAL STUDENTS

2015-present • Dr. Peter Elliott (light-matter interaction in the non-equilibrium state of complex

materials).

2014-2016 • Dr. Galya Madzharova (hard magnetic Heusler alloys).

2013-2015 • Dr. Yu-ichiro Matsushita (spin susceptibility and magnon response function in

multilayers).

2012-2015 • Dr. Jose Livas-Flores, Marie Curie fellow (high throughput calculations for search of

new rare-earth free hard magnets).

2012-2015 • Dr. Yasushi Shinohara (systems with strong correlations treated via reduced density

matrix functional theory).

DIPLOMA STUDENTS

2008-2009 • F. Essenberger (frozen magnons using LDA+U method).

GRANTS (THIRD PARTY FUNDING)

2018-present • PI in SFB TRR227 (transient MOKE and XMCD).

2015-present • PI in SFB 762 (study of domain wall dynamics).

2015-present • PI in project QUTIF SPP DFG project (study of laser induced ultra-fast

demagnetization).

2014-2017 • PI in project named HEUSLER (study of Heusler materials for searching for hard

magnets).

2012-2015 • Supervising Marie Curie Fellow Dr. Jose Livas-Flores working on project ExMaMa

(search for super magnets with reduced rare-earth content).

2011-2015 • Co-author of SFB project on spin-dynamics in multiferroics.

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COMPLETE PUBLICATION LIST

1. J. K. Dewhurst, P. Elliott, S. Shallcross, E. K. U. Gross and S. Sharma. Laser induced inter-site spin transfer. Nano Lett.,

18 (3), 1842–1848 (2018)

2. S. Sharma, E. K. U. Gross, A. Sanna and S. Sharma. Source-free exchange-correlation magnetic fields in density functional theory. J. Chem. Theory Comput. (2018)

3. V. Shokeen, M. Sanchez Piaia, J. -Y. Bigot, T. Mueller, P. Elliott, J. K. Dewhurst, S. Sharma and E. K. U. Gross. Spin flips versus spin transport in nonthermal electrons excited by ultrashort optical pulses in transition metals Phys. Rev. Lett. 119, 107203 (2017)

4. S. Shallcross, S. Sharma, H. W. Weber. Anomalous Dirac point transport due to extended defects in bilayer graphene,

Nat. Comm. 4, 342 (2017)

5. K. Krieger, P. Elliott, T. Mueller, N. Singh, J. K. Dewhurt, E. K. U. Gross and S Sharma. Ultrafast demagnetization in bulk versus thin films: an ab initio study. J. Phys. Condens. Matter 29, 224001 (2017)

6. P. Elliott, T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross. Ultrafast laser induced local magnetization

dynamics in Heusler compounds. Scientific Reports 6, 38911 (2016)

7. Y. Matsushita, G. Madzharova, J. K. Dewhurst S. Shallcross, C. Felser, S. Sharma and E.K.U. Gross. Large magnetocrystalline anisotropy in tetragonally distorted Heuslers: a systematic study. J. Phys. D 50, 095002 (2017)

8. D. Azhikodan, T. Nautiyal, S. Shallcross and S. Sharma. An anomalous interlayer exciton in MoS2. Scientific Reports 6, 37075 (2016)

9. N. Klier, S. Sharma, O. Pankratov and S. Shallcross. Electrical control of the RKKY interaction in bilayer graphene. Phys. Rev. B 94, 205436 (2016)

10. N. Ray, M. Fleischmann, D. Weckbecker, S. Sharma, O. Pankratov and S. Shallcross. Electron-phonon scattering and in-plane electric conductivity in twisted bilayer graphene. Phys. Rev. B 94, 245403 (2016)

11. S. Sharma, J. K Dewhurst, A. Sanna and E. K. U. Gross. Comment on: Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme Phys. Rev. Lett. 117, 159701 (2016)

12. Kurt Lejaeghere et al. Reproducibility in density functional theory calculations of solids. Science 351, 6280 (2016).

13. D. Weckbecker, S. Shallcross, M. Fleischmann, N. Ray, S. Sharma, and O. Pankratov. Low-energy theory for the graphene twist bilayer. Phys. Rev. B 93, 035452 (2016).

14. P. Elliott, K. Krieger, J. K. Dewhurst, S. Sharma, E. K. U. Gross. Demonstration of Optimal Control of Laser Induced

Spin-Orbit Mediated Ultrafast Demagnetization. New J. Phys. 18, 013014 (2016).

15. K. Krieger, J. K. Dewhurst, P. Elliott, S. Sharma, and E. K. U. Gross. Laser-Induced Demagnetization at Ultrashort Time Scales: Predictions of TDDFT. J. Chem. Theory Comput. 11, 4870 (2015).

16. F. Tandetzky, J. K. Dewhurst, S. Sharma and E. K. U. Gross. Multiplicity of solutions to GW-type approximations.

Phys. Rev. B 92, 115125 (2015).

17. N. Klier, S. Shallcross, S. Sharma, and O. Pankratov. Ruderman-Kittel-Kasuya-Yosida interaction at finite temperature: Graphene and bilayer graphene. Phys. Rev. B 92, 205414 (2015).

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18. Y. Shinohara, S. Sharma, J. K. Dewhurst, S. Shallcross, N. N. Lathiotakis and E K U Gross. Doping induced metal-insulator phase transition in NiO: a reduced density matrix functional theory perspective. New J. Phys. 17, 093038 (2015).

19. Y. Shinohara, S. Sharma, S. Shallcross, N. N. Lathiotakis, and E. K. U. Gross. Spectrum for Nonmagnetic Mott Insulators from Power Functional within Reduced Density Matrix Functional Theory J. Chem. Theory Comput. (2015).

20. S. Sharma, J. K. Dewhurst, S. Shallcross, G. K. Madjarova, and E. K. U. Gross. Excitons in Organics Using Time-Dependent Density Functional Theory: PPV, Pentacene, and Picene. J. Chem. Theory Comput. 11, 1710 (2015).

21. S. Sharma, J. K. Dewhurst and E. K. U. Gross. Optical response of extended systems using time dependent density functional theory. Chapter in book “First Principles Approaches to Spectroscopic Properties of Complex Materials”, Eds. C. Di Valentin, S. Botti and M. Cococcioni, Topics in Current Chemistry Vol. 347, pp 235-257 (2014).

22. S. Shallcross, S. Sharma and O. Pankratov. Emergent momentum scale, localization, and van Hove singularities in the graphene twist bilayer. Phys. Rev. B. 87, 245403 (2013) Editor’s choice.

23. S. Sharma, J. K. Dewhurst, S. Shallcross and E. K. U. Gross. Spectral Density and Metal-Insulator Phase Transition in Mott Insulators within Reduced Density Matrix Functional Theory. Phys. Rev. Lett. 110, 116403 (2013).

24. S. Sharma, J. K. Dewhurst, A. Sanna, A. Rubio and E. K. U. Gross. Enhanced excitonic effects in the energy loss spectra of LiF and Ar at large momentum transfer. New J. Phys. 14, 053052 (2012).

25. A. Sanna, S. Pittalis, J. K. Dewhurst, M. Monni, S. Sharma, G. Ummarino, S. Massidda, and E. K. U. Gross. Phononic self-energy effects and superconductivity in CaC6. Phys. Rev. B 85, 184514 (2012).

26. E. N. Zarkadoula, S. Sharma, J. K. Dewhurst, E. K. U. Gross and N. N. Lathiotakis. Ionization potentials and electron

affinities from reduced density matrix functional theory. Phys. Rev. A 85, 032504 (2012).

27. S. Sharma, J. K. Dewhurst, A. Sanna and E. K. U. Gross. Bootstrap approximation for the exchange-correlation kernel of time-dependent density functional theory. Phys. Rev. Lett. 107, 186401 (2011).

28. F. Essenberger, S. Sharma, J. K. Dewhurst, C. Bersier, F. Cricchio, L. Nordstrom and E. K. U. Gross. Magnon spectrum of transition-metal oxides: Calculations including long-range magnetic interactions using the LSDA+U method. Phys. Rev. B 84, 174425 (2011).

29. A. Sanna, F. Bernardini, G. Profeta, S. Sharma, J. K. Dewhurst, A. Lucarelli, L. Degiorgi, E. K. U. Gross, and S.

Massidda. Theoretical investigation of optical conductivity in Ba(Fe(1−x)Cox)2As2. Phys. Rev. B 83, 054502 (2011).

30. S. Shallcross, S. Sharma, W. Landgraf and O. A. Pankratov. Electronic structure of graphene twist stacks. Phys. Rev. B 83, 153402 (2011).

31. S.-W. Yu, J. G. Tobin, J. C. Crowhurst, S. Sharma, J. K. Dewhurst, P. Olalde-Velasco, W. L. Yang and W. J. Siekhaus. f-

f origin of the insulating state in uranium dioxide: X-ray absorption experiments and first-principles calculations. Phys. Rev. B 83, 165102 (2011).

32. N. N. Lathiotakis, S. Sharma, N. Helbig, J. K. Dewhurst, M. A. L. Marques, F. Eich, T. Baldsiefen, A. Zacarias, and E. K. U. Gross. Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory. Z. Phys. Chem. 224, 467 (2010).

33. S. Shallcross, S. Sharma, E. Kandelaki and O. A. Pankratov. Electronic structure of turbostratic graphene. Phys. Rev. B 81, 165105 (2010).

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34. M. Monni, F. Bernardini, G. Profeta, A. Sanna, S. Sharma, J. K. Dewhurst, C. Bersier, A. Continenza, E. K. U. Gross and

S. Massidda. Static and Dynamical Susceptibility of LaO(1−x)FxFeAs. Phys. Rev. B 81, 104503 (2010).

35. F. G. Eich, S. Kurth, C. R. Proetto, S. Sharma and E. K. U. Gross. Non-collinear spin-spiral phase for the uniform electron gas within Reduced-Density-Matrix-Functional Theory. Phys. Rev. B 81, 024430 (2010).

36. S. Sharma, S. Shallcross, J. K. Dewhurst, A. Sanna, C. Bersier, S. Massidda and E. K. U. Gross. Magnetism in

CeFeAsO(1−x)Fx and LaFeAsO(1−x)Fx from first principles. Phys. Rev. B 80, 184502 (2009).

37. N. N. Lathiotakis, S. Sharma, J. K. Dewhurst, F. Eich, M. A. L. Marques and E. K. U. Gross. Density-Matrix-Power Functional: Performance for Finite Systems and the Homogeneous Electron Gas. Phys. Rev. A 79, 040501(R) (2009).

38. C. Bersier, A. Floris, P. Cudazzo, G. Profeta, A. Sanna, F. Bernardini, M. Monni, S. Pittalis, S. Sharma, H. Glawe, A. Continenza, S. Massidda and E. K. U. Gross. Multiband superconductivity in Pb, H under pressure and CaBeSi from ab-initio calculations. J. Phys. Cond. Matter 21, 164209 (2009).

39. S. Shallcross, S. Sharma, and O. A. Pankratov. Quantum interference at the twist boundary in graphene. Phys. Rev. Lett. 101, 056803 (2008).

40. S. Sharma, J. K. Dewhurst, N. N. Lathiotakis and E. K. U. Gross. Reduced Density Matrix Functional for Many-Electron Systems. Phys. Rev. B 78, 201103 (R) (2008).

41. S. Shallcross, S. Sharma, and O. A. Pankratov. Twist boundary in graphene: energetics and electric field effect. J. Phys. Cond. Matt. 20, 454224 (2008).

42. P. D. McCafrey, J. K. Dewhurst, D. W. H. Rankin, R. J. Mawhorter and S. Sharma. Inter-atomic contributions to high-energy electron-molecule scattering. J. Chem. Phys. 128, 204304 (2008).

43. S. Sharma, S. Pittalis, S. Kurth, S. Shallcross, J. K. Dewhurst and E. K. U. Gross. Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density functional theory. Phys. Rev. B 76, 100401(R) (2007).

44. S Shallcross, L. Nordstrom and S Sharma. Magnetic phase diagrams from non-collinear canonical band theory. Phys. Rev. B 76, 054444 (2007).

45. S. Pittalis, S. Kurth, S. Sharma and E. K. U. Gross. Recovering the degeneracy for ground states of open-shell atoms by going beyond the exact-exchange approximation. J. Chem. Phys. 127, 124103 (2007).

46. S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl, S. Kurth, N. Helbig, S. Pittalis, S. Shallcross, L. Nordstrom and E. K. U. Gross. Optimized Effective Potential Method for Non-Collinear Magnetism. Phys. Rev. Lett. 98, 196405 (2007).

47. Alexander F. Goncharov, Jonathan C. Crowhurst, John K. Dewhurst, Sangeeta Sharma, Chrystele Sanloup, Eugene Gregoryanz, Nicola Guignot and Mohamed Mezour. Thermal equation of state of cubic boron nitride: Implications for a high-temperature pressure scale. Phys. Rev. B 75, 224114 (2007).

48. R. E. Alonso, S. Sharma, C. Ambrosch-Draxl, C. O. Rodriguez and N. E. Christensen Linear and non-linear optical properties of Li under pressure. Phys. Rev. B 73, 064101 (2006).

49. S. Shallcross, A. Kissavos, S. Sharma and V. Meded. Exchange interactions study of non-collinear order in γ-Fe system. Phys. Rev. B 73, 104443 (2006).

50. S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl. All-electron Exact Exchange Treatment of Semiconductors: Effect of Core-valence Interaction on Band-gap and d-band Position. Phys. Rev. Lett. 95, 136402 (2005).

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51. Alexander F. Goncharov, Jonathan C. Crowhurst, J. K. Dewhurst and S. Sharma. Raman spectroscopy of cubic boron nitride under extreme conditions of high pressure and temperature. Phys. Rev. B 72, 100104(R) (2005).

52. S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl. Lithiation of InSb and Cu2Sb: A theoretical investigation. Phys. Rev. B 70, 104110 (2004).

53. S. Sharma and C. Ambrosch-Draxl. Linear and second-order optical response from first principles. Physica Scripta T 109, 128 (2004).

54. S. Sharma, L. Fransson, E. Sjostedt, L. Nordstrom, B. Johansson and K. Edstrom. A theoretical and experimental study

of the lithiation of η’-Cu6Sn5 in a lithium-ion battery. J. Elec. Chem. Soc. A 150, 330 (2003).

55. S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl Optical Response of Solid CO2 as a Tool for the Determination of the High Pressure Phase. Phys. Rev. B 68, 014111 (2003).

56. J. K. Dewhurst, S. Sharma, C. Ambrosch-Draxl and B. Johansson. First-principles calculations of Superconductivity in Hole-doped LiBC: Tc = 65K. Phys. Rev. B 68, 020504(R) (2003).

57. S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl Linear and second-order optical response of the III-V mono-layer superlattices. Phys. Rev. B 67, 165332 (2003).

58. S. Sharma, J. K. Dewhurst, L. Nordstrom and B. Johansson. Theoretical Investigation of Mossbauer Isomer Shift: InSb Under Pressure. J. Phys. Condens. Matter 14, 3537 (2002).

59. S. Sharma, L. Nordstrom and B. Johansson. Stabilization of charge density waves in 1T-TaX2 (X=S, Se, Te): Studied

using first principles total energy calculations. Phys. Rev. B 66, 195101 (2002).

60. E. Nordstrom, S. Sharma, E. Sjostedt, L. Fransson, L. Haggstrom and K. Edstrom. Hyperfine parameters of η’-Cu6Sn5

and Li2CuSn, Hyperfine Interact. 136, 555 (2001).

61. Sangeeta Sharma, S. Auluck and M.A. Khan. Optical properties on 1T- and 2H-TaS2 and TaSe2. J. Phys. Pramana 54, 431 (2000).

62. Sangeeta Sharma, Claudia Ambrosch, M. A. Khan, P. Blaha and S. Auluck. Band structure and optical properties of 2H-WSe2. Phys. Rev. B 60, 8610 (1999).

63. Sangeeta Sharma, T. Nautyial, G. S. Singh, S. Auluck, P. Blaha and Claudia Ambrosch-Draxl. Electronic structure of 1T-TiS2. Phys. Rev. B 59, 14 833 (1999).

64. Sangeeta Sharma, A. K. Solanki, S. Auluck and M. A. Khan. Fermi surface and optical properties of ordered Cu3Au. Phys. Rev. B 56, 10 172 (1997).

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CERTIFICATES

SCHOOL CERTIFICATE

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CERTIFICATION OF MASTERS OF SCIENCE DEGREE

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CERTIFICATION OF PHD DEGREE

Documents

SANGEETA SHARMA - Max Planck Societysharma/sharma_cv.pdfSharma, J. K. Dewhurst, A. Sanna and E. K. U. Gross. Bootstrap approximation for the exchange-correlation kernel Bootstrap approximation