People
Last update: 23 January 2004

Gustavo Scuseria

Email: guscus@rice.edu
Webpage: python.rice.edu/~guscus/gus.html
Group Website: python.rice.edu/~guscus

Robert A. Welch Professor of Chemistry, Rice University
Member of the Rice Quantum Institute
Member of the Center for Nanoscale Science and Technology
Member of the Keck Center for Computational Biology
Member of the Computer and Information Technology Institute

Ph.D., University of Buenos Aires
Post Doc, University of California, Berkeley and the Center for Computational Quantum Chemistry, University of Georgia

Contributions to Gaussian:
Linear scaling methods; TD-DFT excited states; DFT functionals; DFT performance improvements; large-molecule optimizations; periodic boundary conditions.

Professor Scuseria's research focuses on the development of new computational methods and their application to systems of significant chemical interest. Among the former, he has developed single, double, and triple excitation coupled cluster methods (energies and gradients) for both closed and restricted open-shell systems. At present, methods development in Scuseriaµs group centers on density functional methods, including hybrids of Hartree-Fock and density functional methods. Scuseria will contribute to future versions of Gaussian in the area of density functional methods and hybrid functionals.

Scuseria's applications always lie at the center of chemical interest and importance. For example, Scuseria applied the coupled cluster methods mentioned previously to three systems that had proven very difficult for quantum chemistry to treat accurately and were considered "pathological" problems: ozone, the chromium dimer, and FOOF. Scuseria's CCSD predictions of the equilibrium geometries and vibrational frequencies for these systems are in excellent agreement with the experimental values.

A significant body of Scuseria's recent applications have studied fullerene systems. Drawing on the intense research interest generated by developments in the fall of 1990, Scuseria predicted the equilibrium structures of C60, C70, C60H60, and C60F60 using ab initio methods; later experimental work agreed with his bond-length predictions to better than 0.01 Å. He has also studied a variety of metallofullerene systems in which a metal ion is trapped within the carbon cage of a C28 molecule (i.e., of the form M@C28, where M includes U, Ti, Zr, Mg, Al, Si, S, Ca, Sc, and Ge), work which guided the observation of these systems in laser vaporization experiments.

Scuseria has also applied his hybrid Hartree-Fock/density functional methods to a variety of fullerene systems and problems. Most recently, he has investigated the mechanism by which atoms become enclosed with the fullerene case. His theoretical calculations on C60 suggest that a "window" into the interior can easily be formed in fullerenes which have been excited to their triplet state. In such systems, breaking the C-C bond located at the juncture of a pentagon and a hexagona 6-5 bond is a relatively low energy process, leading to the temporary formation of a much larger ring. The resulting structure would allow an atom, or even a small molecule, to be inserted into the cage much more easily than direct penetration of a pentagon or a hexagon. In addition, multiple windows could be created by breaking more than one bond.

Scuseria's results have important implications to the general problem of creating endohedral fullerene compounds, suggesting that experiments done with a large triplet population of the fullerene species could result in much better yields. Research in this area is ongoing.

P. V. Avramov, K. N. Kudin, and G. E. Scuseria, " Single wall carbon nanotubes density of states: Comparison of experiment and theory", Chem. Phys. Lett. 370, (2003), 597-601.

E. Cances, K. N. Kudin, G. E. Scuseria, and G. Turinici, "Quadratically convergent algorithm for fractional occupation numbers", J. Chem. Phys. 118, (2003), 5364-5368..

Y. Imamura and G. E. Scuseria, " A new correlation functional based on a transcorrelated Hamiltonian", J. Chem. Phys. 118, (2003), 2464-2469.

J. Jaramillo, M. Ernzerhof, and G. E. Scuseria, " Local hybrid functionals", J. Chem. Phys. 118, (2003), 1068-1073.

V. N. Staroverov and G. E. Scuseria, " Optimization of density matrix functionals by the Hartree-Fock-Bogoliubov method", J. Chem. Phys. 117, (2002), 11107-11112.

H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, " Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics", J. Chem. Phys. 117, (2002), 8694-8704.

S. N. Maximoff, M. Ernzerhof, and G. E. Scuseria, " Functionals of the square kinetic energy density", J. Chem. Phys. 117, (2002), 3074-3080.

H. F. Bettinger, A. D. Rabuck, G. E. Scuseria, N. X. Wang, V. A. Litosh, R. K. Saini, and W. E. Billups, " Pathways for the thermally induced dehydrogenation of C60H2", Chem. Phys. Lett. 360, (2002), 509-514.

R. Pino and G. E. Scuseria, " Purification of the first-order density matrix using steepest descent and Newton-Rapson methods", Chem. Phys. Lett. 360, (2002), 117-122.

R. Improta, V. Barone, K. N. Kudin, and G. E. Scuseria, "Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions", J. Am. Chem. Soc. 124, (2002) 113-120.

S. S. Iyengar, H. B. Schelgel, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, "Ab Initio Molecular Dynamics Method: Propagating the Density Matrix with Gaussian Orbitals. II. Generalizations based on Mass-weighting, Idempotency, Energy Conservation, and Choice of Initial Conditions", J. Chem. Phys. 115, (2001), 10291-10302.