Renata M. M. Wentzcovitch

Professor of Material Science and Applied Physics, and Earth and Environmental Science

Materials Science & Engineering / Earth & Environmental Sciences
APAM Office: 289A ET
LDEO Office: 210 Siesmology
Mail: 61 Route 9W, P.O. Box 1000
Lamont-Doherty Earth Observatory
Palisades, NY 10964
LDEO Phone: 845-365-8522
APAM Phone: 212-851-5938



Research Interests

  • Computational Materials Physics
  • Simulation of Matter at Extreme Conditions
  • Mineral Physics

Research in her group is devoted to computational quantum mechanical studies of materials. She addresses electronic, structural, and vibrational properties from a fundamental and inter-related perspective. She develops and applies simulation methods to investigate materials properties at high pressures and temperatures, particularly in mineral physics and geophysics, discovery of materials at ultra-high pressures, H2O-ice physics, complex oxides, and crystalline defects.


Renata M. M. Wentzcovitch is a Professor of Materials Science and Engineering in the Applied Physics and Applied Mathematics Department, Earth and Environmental Sciences, and Lamont-Doherty Earth Observatory at Columbia University. She was formerly a Professor of Materials Science and Engineering in the Department of Chemical Engineering and Materials Science at the University of Minnesota where she was a member of the graduate faculties at the in the School of Physics and Astronomy, Department of Earth Sciences, Chemical Physics Program, and Scientific Computation Program, where she was Director of Graduate Studies. Originally from Brazil, she holds a Ph.D. in Condensed Matter Physics from UC-Berkeley. She has been a regular visiting professor at the International School for Advanced Studies (SISSA), Trieste (IT) since 1998, and at Tokyo Institute of Technology since 2002. Over the past two decades her research has been focused primarily on Earth and planetary materials with special emphasis on acoustic/seismic properties of minerals including those containing iron and undergoing spin state crossovers. She is a fellow of APS, AGU, MSA, AAAS, and American Academy of Arts and Sciences. She has received the Senior US Scientist Award of Humboldt Foundation and the 2016 Wilhelm Heraeus visiting professorship from University of Frankfurt. She is currently Chair-Elect of the Division of Computational Physics of the American Physical Society.

Recent Publications


K. Sarkar, N. Holzarth, and R. M. Wentzcovitch, EPAW-1.0 code for evolutionary optimization of PAW datasets especially for high-pressure application, Comp. Phys. Comm., in press (2018). DOI:10.1016/j.cpc.2018.05.019

H. Yun, M. Topsakal, A. Prakash, K. Ganguly, C. Leighton, B. Jalan, R. M. Wentzcovitch, J. S. Jeong, and K. A. Mkhoyan, Electronic structure of BaSnO3 investigated by high energy resolution EELS and ab initio calculations, J. Vac. Sci. Technol. A 36, 031503 (2018). DOI: 10.1116/1.5026298 Featured article

T. Qin, R. M. Wentzcovitch, K. Umemoto, M. Hirschmann, and D. Kohlstedt, Ab initio study of water speciation in forsterite: importance of the entropic effect, American Mineralogist, in press (2018). DOI: 10.2138/am-2018-6262

M. L. Marcondes, R. M. Wentzcovitch, L. V. C. Assali, Importance of Van der Waals interaction on structural, vibrational, and thermodynamics properties of NaCl, Solid State Comm. 273, 11-16 (2018) DOI: 10.1016/j.ssc.2018.01.008


J. Valencia-Cardona, Q. Williams, G. Shukla, and R. Wentzcovitch, Bullen’s parameter as a seismic observable for spin crossover in the lower mantle, Geophys. Res. Lett. 44, 9314 (2017). DOI: 10.1002/2017GL074666

D.-B. Zhang, P. B. Allen, T. Sun, and R. M. Wentzcovitch, Sub-minimum mean free path in MgSiO3-perovskite: insights from phonon quasiparticles, Phys. Rev. B 96, 100302(R) (2017). DOI: 10.1103/PhysRevB.96.100302

K. Umemoto, R. M Wentzcovitch, S. Q. Wu, M. Ji, C. Z. Wang, K.-M. Ho, Phase transitions in MgSiO3 post-perovskite in terrestrial exoplanetary mantles, Earth and Planet. Sc. Lett. 478, 40 (2017). DOI: 10.1016/j.epsl.2017.08.032

N. Ghaderi, D.-B. Zhang, H. Zhang, J. Xian, T. Sun, and R. M. Wentzcovitch, Lattice thermal conductivity of MgSiO3 perovskite from first principles, Scient. Rep. 7, 5417 (2017). DOI:10.1038/s41598-017-05523-6

K. Sarkar, M. Topsakal, N. Holzwarth, and R. M. Wentzcovitch, Evolutionary optimization of PAW data-sets for high-pressure simulations, J. Comp. Phys. 347, 39 (2017). DOI: 10.1016/

J. Valencia-Cardona, G. Shukla, Z. Wu, D. Yuen, C. Hernlund, and R. Wentzcovitch, Effect of the iron spin crossover in ferropericlase on the mantle geotherm, Geophys. Res. Lett. 44, 4863 (2017). DOI: 10.1002/2017GL073294

K. Umemoto and R. Wentzcovich, Theoretical study of the volume isotope effect in H2O ice, Jap. J. Appl. Phys. 56, 05FA03 (2017). DOI:10.7567/JJAP.56.05FA03

Y. Lu, T. Sun, P. Zhang, P. Zhang, D.-B. Zhang, and R. M. Wentzcovitch, Pre-melting bcc to hcp transition in beryllium, Phys. Rev. Lett. 118, 145702 (2017). DOI: 10.1103/PhysRevLett.118.145702

M. Ballmer, C. Houser, J. Hernlund, R. M. Wentzcovitch, and K. Hirose, Persistence of strong silica-enriched domains in the Earth’s lower mantle, Nature Geoscience 10, 236 (2017). DOI: 10.1038/NGEO2898

Z. Wu and R. Wentzcovitch, Composition versus temperature induced velocity heterogeneities in a pyrolytic lower mantle, Earth and Planet. Sc. Lett. 457, 359–365 (2017). DOI: 10.1016/j.epsl.2016.10.009


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