Andrea Trave’s Curriculum Vitae
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Andrea Trave
Lawrence Livermore National Laboratory – QSG, PAT H-Division
P.O. Box 808, L-415 – Livermore, CA 94551-9900 – USA
Tel. +1-925-4225957 – E-mail: trave2@llnl.gov
Date of Birth
Nationality
Family status
August 11th, 1972
Italian
Single, never married, no dependents
Education
University of Geneva, Geneva, Switzerland & Princeton University, Princeton, NJ USA, 1997-2001.
Ph.D. in Physics and Chemistry (interdisciplinary), October 8, 2001.
Subject: “Ab initio Molecular Dynamics with Ultrasoft Pseudopotentials at Constant Pressure - Applications to
Hydrotalcite and Silica”. Advisor: Prof. Roberto Car; Co-advisor: Prof. Jacques Weber.
Scuola Normale Superiore, Pisa, Italy, 1991-97.
Diploma in Sciences, July 18, 1997, 70/70 summa cum laude.
University of Pisa, Pisa, Italy, 1991-96.
Degree (B.A.) in Physics, July 9, 1996, 110/110 summa cum laude (GPA: 28.8/30).
Subject: “III-V Semiconductor Inclusions in Sodalite: an ab initio Molecular Dynamics Study”. Advisor: Prof. Mario
Tosi; Co-advisor: Dr. Francesco Buda.
Academic positions, honors and awards
 Lawrence Livermore National Laboratory. Postdoctoral Fellow, 2004-.
 Lawrence Berkeley National Laboratory & University of California at Berkeley. Postdoctoral Fellow, 2002-2004.
 Princeton University. Research Associate, Princeton Materials Inst., 2001-02; Assistant in Research, Dept. Chemistry,
1999-2001.
 University of Geneva. Town Department of Public Education assistantship, Dept. Physical Chemistry; Swiss National
Science Foundation research assistantship, Department of Condensed Matter Physics, in collaboration with IRRMA
(Institute for Numerical Research in the Physics of Materials, Lausanne, Switzerland), 1997-99.
 INFM (National Institute for Physics of Matter), Forum Laboratory, Pisa. Research fellowship, 1996-97.
 University of Geneva & Scuola Normale Superiore. Exchange program scholarship, summer semester 1996.
 Scuola Normale Superiore. National selection winner (5th of 24 selected from among 600 candidates), 1991-95.
Publications
 A. Trave, S. Scandolo, A. Pasquarello, and R. Car, “The structure of pressure amorphized quartz from first-principle
molecular dynamics”, in preparation.
 A. Trave, F.J. Ribeiro, S.G. Louie, and M.L. Cohen, “Energetics and structural characterization of C60 polymerization in
BN and carbon nanopeapods”, Phys. Rev. B 70, 205418 (2004).
 A. Trave, P. Tangney, S. Scandolo, A. Pasquarello, and R. Car, “Pressure-Induced Structural Changes in Liquid SiO2
from Ab Initio Simulations”, Phys. Rev. Lett. 89, 245504 (2002).
 A. Trave, A. Selloni, A. Goursot, D. Tichit, and J. Weber, “First Principles Study of the Structure and Chemistry of MgBased Hydrotalcite-Like Anionic Clays”, Journal of Physical Chemistry B 106, 12291-96 (2002).
 A. Trave, F. Buda, and A. Selloni, “CdS Microclusters in Sodalite Frameworks of Different Composition: a Density
Functional Theory”, Journal of Physical Chemistry B 102, 1522-27 (1998).
 A. Trave, F. Buda, and A. Fasolino, “Band-Engineering by III-V Infill in Sodalite”, Phys. Rev. Lett. 77, 5405-08 (1996).
Presentations
 American Physical Society March Meeting, March 21-25, 2005, Los Angeles, CA.
o Contributed talk, “Beryllium at High Pressure and Temperature: A First-Principles Molecular Dynamics Study”.
o Contributed talk, “C60 Polymerization in BN and Carbon Nanopeapods”.
 American Physical Society March Meeting, March 22-26, 2004, Montréal, Canada.
o Contributed talk, “Atomic and Electronic Structures of C60+BN Nanopeapods from ab initio Pseudopotential
Calculations”.
 American Physical Society March Meeting, March 3-7, 2003, Austin, TX.
o Contributed talk, “Pseudopotential Density Functional Calculations on C60 and C Nanotubes Inclusions in BN
Nanotubes”.
 14th Annual Workshop on Recent Developments in Electronic Structure Methods, June 6-8, 2002, Berkeley, CA.
o Invited talk, “Pressure-induced collapse of SiO2 quartz: A first-principles molecular dynamics study”.
Andrea Trave’s Curriculum Vitae
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American Physical Society March Meeting, March 18-22, 2002, Indianapolis, IN.
o Contributed talk, “Pressure-induced collapse of SiO2 quartz: A first-principles molecular dynamics study ”.
American Geophysical Union Fall Meeting, December 10-14, 2001, San Francisco, CA.
o Contributed talk, “First-principles simulations of SiO2 at high pressure and temperature”.
“Horizons in Complex Systems”, University of Messina, Italy, December 5-8, 2001.
o Invited talk, M.H. Cohen, J. Iniguez, J. Neaton, R. Car, S. Scandolo, and A. Trave, “Flat, soft branches;
displacive or orientational disorder, and pressure amorphization”; given by M.H. Cohen.
13th Annual Workshop on Recent Developments in Electronic Structure Methods, June 15-18, 2001, Princeton, NJ.
o Poster Presentation, “Compression Mechanisms in Liquid and Solid SiO2 at High Temperature”.
American Physical Society March Meeting, March 12-16, 2001, Seattle, WA.
o Contributed talk, “Compression Mechanisms in Liquid and Solid SiO2 at High Temperature”.
American Physical Society March Meeting, March 20-24, 2000, Minneapolis, MN.
o Contributed talk, “Structural and chemical properties of Hydrotalcite-like anionic clays via first principles
calculations”.
o Contributed talk, “Pressure Induced Transitions in SiO2”.
“Physics of Nanostructures”, Forum International Workshop, Forum Laboratory, National Institute for Physics of Matter
and Scuola Normale Superiore, Pisa, Italy, December 20-22, 1997.
o Invited talk, “Semiconductor Microclusters in Sodalite Frameworks: a Density Functional Study”.
Summer schools and Special Courses
 Summer School in Computational Quantum Chemistry, Swiss Center for Scientific Calculations, Manno, Switzerland,
July 27-31, 1998.
 Graduate Course on “Multi-scale Modeling of Macromolecules”, Center for Parallel and Advanced Applications, Federal
School of Technology (EPF), Lausanne, Switzerland, March 2-6, 1998.
 National School of Physics of Matter, Turin, Italy, September 8-20, 1996.
Research Topics
 Total energy DFT calculations of structural and electronic properties of nano-peapods composed of an external BN
nanotube, and hosting arrays of C60 molecules or smaller-sized carbon nanotubes: energetics of different inclusions,
equilibrium structures, analysis of electronic properties in terms of localized density of states and band structures,
electronic transport. With Filipe Ribeiro, Prof. Steven G. Louie, and Prof. Marvin L. Cohen (Univ. California, Berkeley &
Lawrence Berkeley Nat. Lab.).
 Variable-cell ab initio MD simulations of SiO2 phases at high pressure, in particular: transformations of quartz under
compression up to 90 GPa, and connections to pressure-induced amorphization; compressibility of liquid silica and
structural changes under pressure, with identification of topological mechanisms of compression; analysis of the
crystalline phase diagram at P > 60 GPa. With Prof. R. Car (Princeton Univ.), Dr. A. Pasquarello (IRRMA), Dr. S.
Scandolo (Princeton Univ. & International School for Advanced Studies, Trieste, Italy), and Prof. M. H. Cohen (Rutgers
Univ.).
 Variable-cell ab initio MD simulations of hydrotalcite-like structures, with different chemical compositions and
geometrical conformations, in relation with their energetical stability and their chemical and catalytical properties. With
Prof. A. Selloni (Princeton Univ.), Prof. J. Weber (Univ. of Geneva), Prof. A. Goursot (Univ. of Geneva & ENSC
Montpellier, France) and Prof. D. Tichit (ENSC Montpellier).
 Realization of a variable-cell first principles molecular dynamics method to perform constant-pressure simulations and
cell optimizations. Differently from previous implementations, ultra-soft (Vanderbilt) pseudopotentials have been
effectively introduced, and time and memory costs have been reduced. With Prof. R. Car, Dr. A. Pasquarello and Dr. P.
Giannozzi (Scuola Normale Superiore, Pisa, Italy).
 Ab initio MD studies of III-V and II-VI semiconductor clusters embedded in sodalite cages: their geometrical
conformation has been related to cage-clusters interactions, and their luminescence activity to their electronic structure.
With Dr. F. Buda (INFM, Forum Lab., Pisa), Prof. A. Fasolino (Univ. of Modena, Italy, & Univ. of Nijmegen, Holland)
and Prof. A. Selloni (Univ. of Geneva & Univ. of Milan, Italy).
Other Skills and Interests
Languages:
 Italian: Native language.
 French: Written and oral competency. French Language and Civilization School, University of Geneva, 1997-98,
“Grammar of Oral and Written Communication” and “Oral Comprehension and Communication” (both grades 5.5/6).
 English: Written and oral competency. First Certificate of English of University of Cambridge, grade A, July 1999.
Computer:
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Systems: UNIX, Linux, Windows (all versions from 3.1 to Millennium and NT), Mac/Apple, IRIX/SGI
Languages: Very good knowledge of FORTRAN 77 and 90, and HTML, some skills in C/C++.
Software: MS Office, Netscape, Internet Explorer, Adobe PhotoShop, Micrografx Designer, Linux RedHat applications
for graphics, text-editing and publishing, LaTeX
Hobbies and extra-curricular activities:
Cinema (reviews for Internet discussion groups, deep interest in theory and history, some practical experience), music (mostly
classical, very good knowledge of theory and history, no playing skills), sports (athletics, mountaineering, soccer), cooking.