Publications

78. "Al Nanoparticles: Accurate Potential Energy Functions and Physical Properties," chapter 10 in Multiscale Simulation Methods for Nanomaterials, Nathan E. Schultz, Ahren W. Jasper, Divesh Bhatt, Ilja Siepmann, and Donald G. Truhlar, (R.B. Ross and S. Mohanty, eds), Wiley, in press (2008). ISBN: 978-0-470-10528-3
PDF

77. "α↔β↔γ phase transformations in Mg2SiO4 in Earth’s transition zone", Y. Yu, Z. Wu, Renata M. Wentzcovitch, Earth Planet. Sci. Lett., submitted (2007).
PDF

76. "P-V-T relations in MgO: an ultrahigh P-T scale for planetary sciences applications", Z. Wu, Renata M. Wentzcovitch, K. Umemoto, B. Li, and K. Hirose, J. Geophys. Res., submitted (2007).

75."Vibrational and thermodynamic properties of wadsleyite: A density functional study", Z.Wu and Renata M. Wentzcovitch, J. Geophys. Res., in press (2007). DOI: 10.1029/2007JB005036
PDF

74. "Virtual Laboratory for Planetary Materials: System Service Architecture Overview", Cesar R. S. da Silva, P. R. C. da Silveira, B. B. Karki, Renata M. Wentzcovitch, P. A. Jensen, E. F. Bollig, M. Pierce, Gordon Erlebacher, David A. Yuen, Phys. Earth Planet. Int. - Special Issue: Computational Challenges, 163, 321-332 (2007). DOI: 10.1016/j.pepi.2007.04.018.
PDF

73. "Thermodynamic properties and stability of MgSiO3 post-perovskite", Renata M. Wentzcovitch, T. Tsuchiya, J. Tsuchiya, K. Umemoto, in Post-Perovskite: The Last Mantle Phase Transition, Geophysical Monograph Series, vol 174 (K. Hirose, J. Brodholt, T. Lay and David A. Yuen, eds.). American Geophysical Union, Washington, DC in press ISBN 13: 978-0-87590-439-9 (2007).

72. "H-disorder and vibrational properties of δ-AlOOH under pressure", J. Tsuchiya, T. Tsuchiya, and Renata M. Wentzcovitch, Am. Mineral., in press (2007).

71. "First principles prediction of crystal structures at high temperatures using the quasiharmonic approximation", P. Carrier, Renata M. Wentzcovitch, and J. Tsuchiya, Phys. Rev. B 76, 064116 (2007). DOI: 10.1103/PhysRevB.76.064116. Erratum Phys. Rev. B 76 189901 (2007). DOI: 10.1103/PhysRevB.76.189901.
PDF

70. "Composition controlled spin polarization in Co1-xFexS2 alloys: A review", C. Leighton, A. Cady, J.W. Freeland, M. Manno, L. Wang, K. Umemoto, Renata M. Wentzcovitch, T.Y. Chen, C.L. Chien, P.L. Kuhns, M.J.R. Hoch, A.P. Reyes, W.G. Moulton, E.D. Dahlberg, J. Checkelsky, and J. Eckert, J. Phys. Cond. Mat. 19(31), 315219 (2007). DOI: 10.1088/0953-8984/19/31/315219.
PDF

69. "Vibrational and thermodynamic properties of forsterite at mantle conditions", Li Li, Renata M. Wentzcovitch, D. Weidner, C. R. S. da Silva, J. Geophys. Res., 112, B05206 (2007). DOI: 10.1029/2006JB004546.
PDF

68. "Electronic spin transition of iron in Earth's deep mantle", J.-F. Lin, S. Jacobsen, Renata M. Wentzcovitch, EOS, Transactions, AGU, 88(1) 13 (2007).
PDF

67. "Application of the TraPPE Force Field to Predicting Isothermal Pressure-Volume Curves at High Pressures and High Temperatures," Becky L. Eggimann, J. Ilja Siepmann, and Laurence E. Fried, International Journal of Thermophysics (2007). DOI: 10.1007/s10765-007-0208-9.
PDF

66. "Metadata Management for Distributed First Principles Calculations in VLab - A Collaborative Cyberinfrastructure for Materials Computation", Pedro R. C. da Silveira, Cesar R. S. da Silva and Renata M. Wentzcovitch, Comp. Phys. Commun. (2007). DOI: 10.1016/j.cpc.2007.09.001.
PDF 

65. "Post-perovskite MgSiO3 investigated by first principles", T. Tsuchiya, J. Tsuchiya, Renata M. Wentzcovitch, (Invited review), chapter 4 in "Superplumes: Beyond Plate Tectonics", ed. David A. Yuen , S. Maruyama, S.-I. Karato, and B. Windley, Kluwer Press, ISBN: 978-1-4020-5749-6 (2007).
PDF

64. "First principles investigation of the postspinel transition in Mg2SiO4",
Y. Yu, Renata M. Wentzcovitch, T. Tsuchiya, K. Umemoto, D. Weidner, Geophys. Res. Lett. 34, L10306 (2007). DOI: 10.1029/2007GL029462.
PDF

63. "VLab: Collaborative Grid Services and Portals to Support Computational Material Science," Mehmet Nacar, Mehmet Aktas, Marlon Pierce, Zhenyu Lu, Gordon Erlebacher, Dan Kigelman, Evan F. Bollig, Cesar De Silva, Benny Sowell, and David A. Yuen , Concurrency and Computation: Practice and Experience 19(12), 1717-1728 (2007). DOI: 10.1002/cpe.1199.
PDF

62. "Adaptive Wavelets for Analyzing Dispersive Seismic Waves" A. Kritski, A. P. Vincent, David A. Yuen , and T. Carlsen, Geophysics 72, 1-11 (2007). DOI: 10.1190/1.2374799.
PDF

61. "Phase Equilibria Constraints on the Chemical and Physical Evolution of the Campanian Ignimbrite", S. Fowler, F. Spera, W. Bohrson, H. Belkin, B. De Vivo, Journal of Petrology 48(3), 459-493 (2007). DOI: 10.1093/petrology/egl068.
PDF

60. “Unsolved problems in the lowermost mantle”, K. Hirose, S. Karato, V.F. Cormier, J.P. Brodholt, and David A. Yuen, Geophys. Res. Lett. 33(12) L12S01 (2006). DOI: 10.1029/2006GL025691.
PDF

59. "MgSiO3 postperovskite at D conditions", Renata M. Wentzcovitch, T. Tsuchiya, J. Tsuchiya, Proc. Natl. Acad. Sc., 103, 543-546 (2006). DOI: 10.1073_pnas.0506879103.
PDF

58. "Spin transition in Magnesiowustite in Earth's lower mantle", T. Tsuchiya, Renata M. Wentzcovitch, S. de Gironcoli, Phys. Rev. Lett., 96, 198501 (2006). DOI: 10.1103/PhysRevLett.96.198501.
PDF

57. "Pressure induced high spin to low spin transition in magnesiumwüstite", T. Tsuchiya, Renata M. Wentzcovitch, C. R. S. da Silva, S. de Gironcoli, and J. Tsuchiya, Proceedings of the Workshop on "Electronic Materials and Molecular Electronics", Physica Status Solidi (c) 243, 2111 (2006). DOI: 10.1002/pssb.200666814.
PDF

56."Dissociation of MgSiO3 in the cores of gas giants and terrestrial exoplanets", K. Umemoto, Renata M. Wentzcovitch, and Philip B. Allen, Science, 311, 983 (2006). DOI:10.1126/science.1120865.
PDF

55. "NaMgF3: a low pressure analog of MgSiO3", K. Umemoto, Renata M. Wentzcovitch, J. Parise, and D. Weidner, Geophys. Res. Lett., 33, L15304 (2006). DOI:10.1029/2006GL026348.
PDF

54. "Potential novel ultrahigh pressure polymorphs of ABX3-type compounds", K. Umemoto and Renata M. Wentzcovitch, Phys. Rev. B 74, 224105(2006). DOI: 10.1103/PhysRevB.74.224105.
PDF

53. "Assessment of the Pairwise Additive Approximation and Evaluation of Many-Body Terms for Water Clusters," Erin E. Dahlke and Donald G. Truhlar, Journal of Physical Chemistry B, 110, 10595 (2006). DOI: 10.1021/jp061039e.
PDF

52. "Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions," Yan Zhao, Nathan E. Schultz, and Donald G. Truhlar, Journal of Chemical Theory and Computation, 2, 364 (2006). DOI: 10.1021/ct0502763.
PDF

51. "Simulating Fluid Phase Equilibria of Water From First Principles", Matthew J. McGrath, J. Ilja Siepmann, I-Feng W. Kuo, Christopher J. Mundy, Joost VandeVondele, Jürg Hutter, Fawzi Mohamed, and Matthias Krack, Journal of Physical Chemistry A, 110, 640 (2006). DOI: 10.1021/jp0535947.
PDF

50. "Time-Dependent Properties of Liquid Water: A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations," I-Feng W. Kuo, Christopher J. Mundy, Matthew J. McGrath, and J. Ilja Siepmann, Journal of Chemical Theory and Computation, 2(5), 1274-1281 (2006). DOI: 10.1021/ct6001913.
PDF

49. "Critical Properties of Aluminum," Divesh Bhatt, Ahren W. Jasper, Nathan E. Schultz, J. Ilja Siepmann, and Donald G. Truhlar, Journal of the American Chemical Society, 128, 4224 (2006). DOI: 10.1021/ja0577950.
PDF

48. "Vapor-Liquid Equilibria of Water from First Principles: Comparison of Density Functionals and Basis Sets," M. J. McGrath, J.Ilja Siepmann, I-F. W. Kuo, and C. J. Mundy, Molecular Physics, 104(22-24), 3619-3626 (2006). DOI: 10.1080/00268970601014781.
PDF

47. "Phase Behavior of Elemental Aluminum using Monte Carlo Simulations," Divesh Bhatt, Nathan E. Schultz, Ahren W. Jasper, J. Ilja Siepmann , and Donald G. Truhlar, J. Phys. Chem. B 110, 26135-26142 (2006). DOI: 10.1021/jp064169w.
PDF

46. "Visualization of Atomistic Simulation Data for Spatio-Temporal Information," Dipesh Bhattarai and Bijaya B. Karki, the 14th International Conference on Central Europe in Computer Graphics, Visualization and Computer Vision, WSCG2006 Short Papers Proceedings, ISBN 80-86943-05-4, p. 17 (2006).
PDF

45. "Space-Time Multiresolution Atomistic Visualization of MgO and MgSiO₃ Liquid Data," Dipesh Bhattarai, Bijaya B. Karki, and Lars Stixrude, Visual Geosciences, 11, 1-11 (2006). DOI: 10.1007/s10069-006-0003-y.
PDF

44. "A Systematic Approach to Multiple Datasets Visualization of Scalar Volume Data," Gaurav Khanduja and Bijaya B. Karki, Proceedings of International Conference on Computer Graphics Theory and Applications (GRAPP'06), p. 59-66 (2006).
PDF

43. "A Web-Based Visualization and Reposition Scheme for Scientific Data," R. Ananthuni, Bijaya B. Karki, E. F. Bollig, C. R. S. Da Silva, and Gordon Erlebacher, Proceedings of the 2006 International Conference on Modeling Simulation and Visualization Methods (MSV'06) 311-317 (2006).
PDF

42. "Dynamics of Superplumes in the Lower Mantle," David A. Yuen, Marc Monnereau, Ulrich Hansen, Masanori Kameyama, and Ctirad Matyska, submitted Earth Planet. Sci. Lett. (2006).
PDF

41. "3-D convection studies on the thermal state in the lower mantle with post-perovskite phase transition", Masanori Kameyama, David A. Yuen, Geophys. Res. Lett. 33, L12S10  (2006). DOI:10.1029/2006GL025744.
PDF

40. "Visualization and Analysis of Multi-terabyte Geophysical Datasets in an Interactive Setting With Remote Webcam Capabilities," Benjamin J. Kadlec, David A. Yuen , and Gordon Erlebacher, Pure and Applied Geophysics 163(11-12), 2455-2465 (2006). DOI: 10.1007/s00024-006-0132-0.
PDF

39. "From Point Defects to Plate Tectonic Faults,"Klaus Regenauer-Lieb, Bruce Hobbs, David A. Yuen, Alison Ord, Yanhua Zhang, Hans B. Mulhaus, and Gabriele Morra, Phil. Mag. 86(21-22), 3373-3392 (2006). DOI: 10.1080/14786430500375159
PDF

38. "The Influences of Temperature-dependent Viscosity and Radiative Thermal Conductivity on Lower Mantle Dynamics With the Post-Perovskite Phase Change," Ctirad Matyska and David A. Yuen, submitted to Earth and Planetary Science Letters (2006).
PDF

37. "Clustering and Visualization of Earthquake Data in a Grid Environment," David A. Yuen , Benjamin J. Kadlec, Evan F. Bollig, Witold Dzwinel, Zachary A. Garbow and Cesar da Silva, Visual Geosciences 10, 1-12 (2006). DOI: 10.1007/s10069-005-0023-z.
PDF

36. "The Threshold Dependencies of Thermal Conductivity and Implications on Mantle Dynamics," Anne M. Hofmeister and David A. Yuen, in press, Phys. Earth Planet. Int. (2006).
PDF

35. "Long-Term Volumetric Eruption Rates and Magma Budgets", S. White, J. Crisp, F. Spera, Geochemistry, Geophysics Geosystems 7(3), Q03010 (2006). DOI: 10.1029/2005GC001002.
PDF

34. "Petrogenesis of the Campanian Ignimbrite: Implications for Crystal-Melt Separation and Open-System Processes from Major and Trace Elements and Th Isotopic Data", chapter 13 in Volcanism in the Campania Plain: Vesuvius, Campi Flegrei and Ignimbrites, W. Bohrson, F. Spera, S. Fowler, H. Belkin, B. De Vivo, G. Rolandi, (De Vivo B., Ed), Elsevier Press, Developments in Volcanology, vol 9, (2006). ISBN-13: 978-0-444-52175-0, ISBN-10: 0-444-52175-5
PDF

33. "Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy,"Brent Walker, A. Marco Saitta, Ralph Gebauer, and Stefano Baroni, Phys. Rev. B 96, 113001 (2006). DOI: 10.1103/PhysRevLett.96.113001.
PDF

32. "Theoretical determination of potential structures of CaSiO3 perovskite", R. Caracas and Renata M. Wentzcovitch, Acta Cryst. B 62(6),1025-1030 (2006). DOI: 10.1107/S0108768106035762.
PDF

30. "Efficient Adjoint Sensitivity Analysis for Flow and Transport in the Earth's Crust and Mantle," C. A. Hier Majumder, B. J. Travis, E. Bélanger, G. Richard, A. P. Vincent, and David A. Yuen , Geophysical Journal International 166, 907-922 (2006). DOI: 10.1111/j.1365-246X.2006.02926.x.
PDF

29. "Tradeoffs in Chemical and Thermal Variations in the Post-perovskite Phase Transition: Mixed Phase Regions in the Deep Lower Mantle," F. Spera, David A. Yuen, and Grace Giles, Phys. Earth Planet. Interiors 159, 234-246(2006). DOI: 10.1016/j.pepi.2006.07.007.
PDF

28. "Quartz Rheology and Short-timescale Crustal Instabilities," Klaus Regenauer-Lieb and David A. Yuen, Pure and Applied Geophysics 163, 1915-1932(2006). DOI: 10.1007/s00024-006-0104-4.
PDF

27. "A Grid Framework for Visualization Services in the Earth Sciences," Gordon Erlebacher, David A. Yuen, Z. Lu, E. F. Bollig, Marlon Pierce, and S. Pallickara, Pure and Applied Geophysics 163, 2467-2483(2006). DOI: 10.1007/s00024-006-0146-7.
PDF

26. "A Visualization System for Mineral Elasticity," Bijaya B. Karki and Ravi Chennamsetty, Visual Geosciences 9,49-57 Springer-Verlag, ISSN 1610-2924, 2006. DOI 10.1007/s10069-004-0020-7.
PDF

25."Electronic structure of Co1-xFexS2", K. Umemoto, Renata M. Wentzcovitch, L. Wang, and C. Leighton, Phys. Stat. Sol. (b), 243, 2117 (2006). DOI: 10.1002/pssb.200666821.
PDF

24."Theory of spintronic materials", J. R. Chelikowsky, T. Kaxiras, and Renata M. Wentzcovitch, Phys. Stat. Sol. (b), 243, 2133 (2006). DOI: 10.1002/pssb.200666817.
PDF

23. "Multidisciplinary impact of the Deep mantle phase transition in perovskite structure", T. Lay, D. Heinz, M. Ishii, S.-H. Shim, J. Tsuchiya, T. Tsuchiya, Renata M. Wentzcovitch, and David A. Yuen, Eos, 86, 1-5 (2005). DOI: 10.1029/2005EO01000.
PDF

22. "Vibrational and thermodynamic properties of MgSiO3 post-perovskite", J. Tsuchiya, T. Tsuchiya, and Renata M. Wentzcovitch, J. Geophys. Res., 110(B2), B02204/1-6 (2005). DOI: 10.1029/2004JB003409.
PDF

21. "CaSiO3 perovskite at lower mantle pressures", R. Caracas, Renata M. Wentzcovitch, G. D. Price, and J. Brodholt, Geophys. Res. Lett., 32, L06306, (2005). DOI: 10.1029/2004GL022144.
PDF

20. "Elasticity of CaSiO3 perovskite at high pressure and high temperature", L. Li, D. Weidner, J. Brodholt, D. Alfve, G. D. Price, R. Caracas, and Renata M. Wentzcovitch, Phys. Earth Planet. Int., 155, 249-259 (2006). DOI: 10.1016/j.pepi.2005.12.006.
PDF

19. "Phase stability of CaSiO3 perovskite at high pressure and high temperature: insights from ab initio molecular dynamics", L. Li, D. Weidner, J. Brodholt, D. Alfve', G. D. Price, and Renata M. Wentzcovitch, Phys. Earth Planet. Int., 155, 260-268 (2006). DOI: 10.1016/j.pepi.2005.12.007.
PDF

18. "Transition from Rh2O3(II) to CaIrO3-type structure and the high-pressure-temperature phase diagram of alumina", J. Tsuchiya, T. Tsuchiya, Renata M. Wentzcovitch, Phys. Rev. B. (Rap. Comm.) 72, 020103 (2005). DOI: 10.1103/PhysRevB.72.020103.
PDF

17. "Theoretical study of the isostructural transformation in ice VIII", K. Umemoto and Renata M. Wentzcovitch, Phys Rev. B. (Brief Report), 71, 012102/1-012102/3 (2005). DOI: 10.1103/PhysRevB.71.012102.
PDF

16. "Low to high density transformations in H2O-ice", Umemoto and Renata M. Wentzcovitch, Chem. Phys. Lett., 405(1-3), 53-57 (2005). DOI: 10.1016/j.cplett.2005.01.098.
PDF,

15. "Improved Density Functionals for Water," Erin E. Dahlke and Donald G. Truhlar, Journal of Physical Chemistry B, 109, 15677 (2005). DOI: 10.1021/jp052436c.
PDF

14. "Visualization of 3D Scientific Datasets Based on Interactive Clipping," Gaurav Khanduja and Bijaya B. Karki, Proceedings of the 13th International Conference on Central Europe in Computer Graphics, Visualization and Computer Vision, WSCG2005, ISBN 80-903100-9-5, p. 33 (2005).
PDF

13. "Polynomial Filtered Lanczos Iterations with Applications in Density Functional Theory," C. Bekas, E. Kokiopoulou, and Yousef Saad, submitted to SIAM Journal on Scientific Computing (2005).
PDF

12. "The Role of Water in Connecting Past and Future Episodes of Subduction," Suzan van der Lee, Klaus Regenauer-Lieb, and David A. Yuen, submitted (2005).
PDF

11. "Efficient Adjoint Sensitivity Analysis for Flow and Transport in the Earth's Crust and Mantle," C. A. Hier Majumder, B. J. Travis, E. Bélanger, G. Richard, A. P. Vincent, and David A. Yuen, Geophysical Journal International 166, 907-922 (2006). DOI: 10.1111/j.1365-246X.2006.02926.x.
PDF

10. "Tradeoffs in Chemical and Thermal Variations in the Post-perovskite Phase Transition: Mixed Phase Regions in the Deep Lower Mantle," F. Spera, David A. Yuen, and Grace Giles, Phys. Earth Planet. Int. 159, 234-246 (2006). DOI:10.1016/j.pepi.2006.07.007.
PDF

9. "Simulated Tomographic Imagery of Cold Hydrous Upper-Mantle Plumes in the Mantle Wedge," Taras V. Gerya, James A. D. Connolly, David A. Yuen , Weronika Gorzcyk, and Allison M. Capel, submitted to Earth Planet. Sci. Lett . (2005).
PDF

8. "Shear-induced Material Transfer Across the Core-mantle Boundary Aided by the Post-perovskite Phase Transition," Nick Petford, David A. Yuen, Tracy Rushmer, John Brodholt, and Stephen Stackhouse, Earth Planets Space, 57, 459 (2005).
PDF

7. "Short Time-scale Heating of the Earth's Mantle by Ice-sheet Dynamics," Ladislav Hanyk, Ctirad Matyska, and David A. Yuen , Earth Planets Space, 57, 895 (2005).
PDF

6. "Nonlinear Multidimensional Scaling and Visualization of Earthquake Clusters Over Space, Time and Feature Space," Witold Dzwinel, David A. Yuen, Krzysztof Boryczko, Yehuda Ben-Zion, Shoichi Yoshioka, and Takeo Ito, Nonlinear Processes in Geophysics, 12, 117 (2005).
PDF

5. "Thermoelastic properties of of MgSiO3-perovskite: insights on the nature of the Earth's lower mantle", Renata M. Wentzcovitch, B. B. Karki, M. Cococcioni, and S. de Gironcoli, Phys. Rev. Lett. 92, 018501 (2004). DOI: 10.1103/PhysRevLett.92.018501
PDF

4. "Anomalous pressure-induced transition(s) in ice XI", K. Umemoto, Renata M. Wentzcovitch, S. Baroni, and S. de Gironcoli, Phys. Rev. Lett., 92, 105502/1 (2004). DOI: 10.1103/PhysRevLett.92.105502
PDF

3."Amorphization in quenched ice VIII: A first-principles study", K. Umemoto and Renata M. Wentzcovitch, Phys. Rev. B, 69, 180103/1 (2004). DOI: 10.1103/PhysRevB.69.180103
PDF

2. "Equation of state and elasticity of FeSi", R. Caracas and Renata M. Wentzcovitch, Geophys. Res. Lett., 31, L20603, (2004). DOI: 10.1029/2004GL020601.
PDF

1. "Elasticity of post-perovskite MgSiO3 "Taku Tsuchiya, Jun Tsuchiya, Koichiro Umemoto, and Renata M. Wentzcovitch, Geophys. Res. Lett., 31, L14603 (2004) DOI: 10.1029/2004GL020278.
PDF

Presentations