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Anil Kumar

Anil Kumar

Phone (505) 667-9081


  • Computational Physics and Applied Mathematics
  • Monte Carlo methods
  • Molecular dynamics
  • Discrete event simulation
  • Computer and Computational Sciences
  • High performance computing
  • Materials
  • Materials by design
  • Materials behavior in extreme environments,
  • High pressure
  • Alloy design and development
  • Metallic interface science
  • Interface engineering
  • Superconductivity
  • Multiscale modeling of nuclear fuel and fuel systems
  • Thermodynamic
  • Magnetic
  • Condensed matter
  • Condensed matter theory
  • Photovoltaics
  • Multiferroic materials


Multi-scale Modeling of Materials: combining density functional theory with statistical mechanical simulations to predict properties at longer length and time scales

Atomistic Simulations: Molecular Dynamics and Monte Carlo simulations to understand structural and dynamical properties of liquids and crystals.

Condensed Matter Physics: Prediction of functional properties such as dielectrics, ferroelectrics, multiferroics, superconductivity, metal-insulator transitions using electronic structure calculations

Mechanical Properties of Metals and Alloys: Effect of defects, dislocations and interface boundaries on the mechanical properties of metals and alloys using DFT and Molecular Dynamics simulations


Postdoc, Rutgers University, Sept 2010-Aug 2013; Supervisor: Prof. Karin Rabe

Ph.D., Physics and Materials Science, Jawaharlal Nehru Center for Advanced Scientific Research Bangalore, India (2010); Advisor: Prof. Umesh Waghmare

M.S., Physics, Banaras Hindu University, Varanasi, India (2005)

B. S., Physics, Mathematics and Computer Science, Gorakhpur University, Gorakhpur, India (2003)


LANL Positions

Postdoctoral Research Associate: MST-8, Aug 2013-Present


Professional Societies

Member, American Physical Society

Member, Materials Research Society



Best Poster Award (Theory/Experiment) in the Aspen Conference on Advances in Fundamental Physics of Ferroelectrics and Related Materials, Aspen, CO, USA (February, 2010)

I2CAM Travel Award for attending the conference on Fundamental Physics of Ferroelectrics and Related Materials, Aspen, CO, USA (2010).

Junior Research Fellowship (JRF) and Eligibility for Lectureship in Physical Sciences by Council of Scientific and Industrial Research (CSIR), India in 2005.

Qualified in the Graduate Aptitude Test in Engineering (GATE-2005) with 96.87 percentile

Qualified in the Joint Entrance Screening Test (JEST-2005) with 98.15 percentile.





[24] First-principles analysis of structure and energies of Mg/Nb interface, Anil Kumar, Jian Wang and Irene Beyerlein (manuscript under preparation)

[23] An unconventional fcc to hcp phase transformation mechanism in hcp metals; Haichen Wu, Anil Kumar, Lei Liu, Xiaofang Bi, Carlos N Tome, Jian Wang (manuscript under preparation)

[22] Observation of free volume at twin boundaries in HCP metals from density functional theory calculations, Anil Kumar, Jian Wang and Carlos Tome (manuscript under preparation)

[21] Solute selection using density functional theory calculations to minimize (1012) twin boundary energy in Mg and Ti, Anil Kumar, Jian Wang and Carlos Tome (manuscript under preparation)

[20] Evidence for an isostructural phase transition within the stability field of the orthorhombic phase of CaTiO3, Saurabh Tripathi, Anil Kumar, Masatomo Yashima, U. V. Waghmare, Dhananjai Pandey (manuscript under preparation).

[19] Composition induced phase transitions in lead free and non ferroelectric constituent system (1−x)NaNbO3-xCaTiO3: Anomalies in the amplitude of phonon modes and evidence for an isostructural morphotropic phase transition, Saurabh Tripathi, Anil Kumar, Sanjay Kumar Mishra, P.S.R. Krishna, Umesh Waghmare and Dhananjai Pandey (manuscript under preparation).

[18] Evolution of Oxygen Storage Capacity originating from phase transformation of pyrochlore-Ce2Zr2O7 to fluorite-Ce2Zr2O8, Asha Gupta, Anil Kumar, Umesh Waghmare, and M.S. Hegde (manuscript under preparation).

[17] Metal-insulator transition in Ruddlesden-Popper series of Srn+1ConO3n+1, Anil Kumar and Karin M. Rabe, (manuscript under preparation)

[16] First-principles search for first order metal-insulator transition in perovskite vanadates, Anil Kumar, and K. M. Rabe, (manuscript under preparation).  [15] Efficient construction of first-principles effective Hamiltonians for structural phase transitions, Anil Kumar, Qibin Zhou and Karin M. Rabe, (manuscript under preparation)


 [14] Domain formation and dielectric response in PbTiO3: A first-principles free-energy landscape analysis, Anil Kumar, K. M. Rabe and U. V. Waghmare, Phys. Rev. B 87, 024107 (2013). [Selected as Editor's Suggestion]

[13] Spin-lattice coupling and phonon dispersion of CdCr2O4 from first principles, A. Kumar, C. J. Fennie and K. M. Rabe, Phys. Rev. B. 86, 184429 (2012)

[12] Structural phase transition below 250 K in superconducting K0.75Fe1.75Se2, A. Ignatov, A. Kumar,  P. Lubik, R. H. Yuan, W. T Guo, N. L. Wang, K. Rabe, G. Blumberg, Phys. Rev. B. 86, 134107 (2012), [Selected as Editors Suggestion]

[11] Molecular Dynamics Simulation of 90 degree Ferroelectric Domains in PbTiO3, Takeshi Nishimatsu, Kenta Aoyagi, Takanori Kiguchi, Toyohiko J. Konno, Yoshiyuki Kawazoe, Hiroshi Funakubo,  Anil Kumar  and Umesh V. Waghmare, J. Phys. Soc. Jpn. 81,  124702 (2012). [10] Raman evidence for superconducting gap and spin-phonon coupling in superconductor Ca(Fe0.95Co0.05)2As2, Pradeep Kumar, Achintya Bera, D. V. S. Muthu, Anil Kumar, U. V. Waghmare, L.  Harnagea, C. Hess, S. Wurmehl, S. Singh, B. Büchner and A. K. Sood, J. Phys. Condens Matter, 23, 255403 (2011)

[9] Elastic and structural instability of cubic Sn3N4 and C3N4  under pressure, Gopal K. Pradhan, Anil Kumar, Umesh V. Waghmare, Sudip K. Dev and Chandrabhas Narayan, Phys. Rev. B, 82, 144112 (2010). [8] First-principles analysis of electron correlation, spin ordering and phonons in the normal state of FeSe1-x, Anil Kumar, Pradeep Kumar, Umesh Waghmare, Ajay K Sood, J. Phys. Condens Matter, 22, 385701 (2010). [7] First-principles free energies and Ginzburg-Landau theory of domains and ferroelectric phase transitions in BaTiO3 Anil Kumar and Umesh V.  Waghmare, Phys. Rev. B, 82, 054117 (2010).

 [6] Temperature-dependent Raman study of a CeO0.9F0.1FeAs superconductor: crystal field excitations, phonons and their coupling, Pradeep Kumar, Anil Kumar, Surajit Saha, D. V. S. Muthu, J. Prakash, U. V. Waghmare, A. K. Ganguli, and A. K. Sood, J. Phys.: Condens. Matter 22,  255402 (2010) [5]  The effect of NaNbO3 substitution on the quantum paraelectric behavior of CaTiO3, Saurabh Tripathi, Anil Kumar, Umesh V. Waghmare, and  Dhananjai Pandey, Phys. Rev. B.  81, 212101 (2010) [4] First-principles  analysis  of  structural  stability  in Ce1-xSnO2, Asha Gupta, Anil Kumar, M.S. Hegde, Umesh  V. Waghmare, J. Chem. Phys. 132, 194702 (2010)

[3] Anomalous Raman scattering from phonons and electrons of superconducting FeSe0.82, Pradeep Kumar, Anil Kumar,  Surajit Saha, D. V. S. Muthu, J. Prakash, S. Patnaik, U. V. Waghmare, A. K. Ganguli, and A. K. Sood, Solid State Communications [Fast Track] 150, 557 (2010). [2] Origin of activation of lattice oxygen and synergistic interaction in bimetal-ionic Ce0.89Fe0.1Pd0.01O2−x catalyst, Asha Gupta, Anil Kumar, Umesh V. Waghmare and M. S. Hegde, Chemistry of Materials, 21, 4880 (2009)  [1] SixC1−xO2 alloys: A possible route to stabilize carbon-based silica-like solids, A. Aravindh,...Anil Kumar,...Shobhana Narashimhan et al. Solid State Commun. 144, 273 (2007)  


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