The strong correlation problem: A quantum chemistry perspective
Event details
| Date | 13.01.2015 |
| Hour | 16:15 |
| Speaker | Prof. Gustavo E. Scuseria, Rice University, Houston |
| Location | |
| Category | Conferences - Seminars |
Computational quantum chemistry is a very successful field. However, 89 years after Schrodinger’s equation, strongly correlated systems remain outside the realm of accurate calculations. The reigning wavefunction paradigm, coupled cluster (CC) theory with single and double excitations, accurately describes weak electron correlation but is known to fail in cases of strong correlation. The same is true for density functional approximations. This talk will address recent efforts in our research group to deal with strongly correlated systems, including bulk systems, using first principles wavefunction methods. Our models make extensive use of similarity transformed Hamiltonians and the concept of pairing, but they do so utilizing two different bases: one is defined by the traditional reference determinant and the other one by the correlator themselves. Using those models as impurity solvers, we can study bulk systems using quantum embedding theories. This talk will discuss how quantum chemistry inspired tools can address the challenge of strongly correlated materials.
Bio:B.S., M.S. (1979) University of Buenos Aires
Ph.D. (1983) University of Buenos Aires
Department of Materials Science and NanoEngineering
Department of Physics and Astronomy
Keck Center for Quantitative Biomedical Sciences
Ken Kennedy Institute for Information Technology
Rice Quantum Institute
Smalley Institute for Nanoscale Science and Technology
Theoretical chemistry, ab initio computational quantum chemistry, density functional theory, development of new methods for molecular electronic structure, and applications to materials and nanostructures.
Bio:B.S., M.S. (1979) University of Buenos Aires
Ph.D. (1983) University of Buenos Aires
Department of Materials Science and NanoEngineering
Department of Physics and Astronomy
Keck Center for Quantitative Biomedical Sciences
Ken Kennedy Institute for Information Technology
Rice Quantum Institute
Smalley Institute for Nanoscale Science and Technology
Theoretical chemistry, ab initio computational quantum chemistry, density functional theory, development of new methods for molecular electronic structure, and applications to materials and nanostructures.
Practical information
- General public
- Free
Organizer
- Daniele F. Dragoni
Contact
- Dragoni Daniele <[email protected]>