2008
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
2007
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
2006
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
31. "Density functional study of vibrational and thermodynamic properties of ringwoodite", Y. Yu and
Renata M. Wentzcovitch,
J. Geophys. Res.,
111, B12202 (2006). DOI: 10.1029/2006JB004282.
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
2005
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
2004
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
"Metadata Management for Distributed First Principles Calculations in VLab -
A Collaborative Grid/Portal System for Geomaterials Computations", Pedro R.C. da Silveira, Cesar R.S. da Silva and Renata M. Wentzcovitch (2006).
PDF