Name Nancy Makri | ||
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Born September 5, 1962Athens, Greece ( 1962-09-05 ) Institutions Harvard, University of Illinois Alma mater University of Athens,University of California at Berkeley Institution Harvard University, University of Illinois at Urbana–Champaign | ||
Quantum-Classical Path Integral Simulation of Electron Transfer Reactions in...
Nancy Makri (born September 5, 1962) is the Edward William and Jane Marr Gutgsell Endowed Professor of Chemistry and Physics at the University of Illinois at Urbana–Champaign, where she is the principal investigator of the Makri Research Group for the theoretical understanding of condensed phase quantum dynamics. She studies theoretical quantum dynamics of polyatomic systems, and has developed methods for long-time numerical path integral simulations of quantum dissipative systems.
Contents
- Quantum Classical Path Integral Simulation of Electron Transfer Reactions in
- Early life and education
- Career
- Awards
- References
Early life and education
Nancy Makri was born in Athens, Greece on September 5, 1962. She graduated from the University of Athens in 1985 with a B.S. in Chemistry, after working with Professor C. A. Nicolaides. She then attended the University of California at Berkeley and received her Ph.D. in 1989 under the direction of William H. Miller. Her thesis title was Theoretical methods for the study of chemical dynamics. In 1992 she married physical chemist Martin Gruebele.
Career
Makri spent two years as a Junior Fellow at Harvard University, from 1989-1991. She joined the Chemistry faculty of the University of Illinois at Urbana-Champaign in 1992. In 1996 she became Associate Professor with tenure, and in 1999, Professor of Chemistry and Physics. She is the principal investigator of the Makri Research Group for the theoretical understanding of condensed phase quantum dynamics, and has co-authored over 100 scientific articles. She is also an affiliate of the Beckman Institute for Science and Technology.
Dr. Makri works in the area of theoretical chemical physics. She has developed new theoretical approaches to simulating the dynamics of quantum mechanical phenomena. Makri has developed novel methods for calculating numerically exact path integrals for the simulation of system dynamics in harmonic dissipative environments. Her simulation algorithms address the limitations of the Schrödinger equation, which can only describe physical changes exactly in the quantum state of small molecules. By identifying aspects of simulations which can be effectively simplified, Dr. Makri's group have developed "the first fully quantum mechanical methodology for calculating the evolution of a quantum system in a dissipative environment by performing an iterative decomposition of Feynman’s path integral expression" (however the Hierarchical equations of motion technique was developed slightly earlier). Such simplifications make it possible to calculate outcomes that otherwise would not be mathematically feasible. Her careful examinations of the system-harmonic bath model have resulted in techniques for avoiding the Monte Carlo sign problem.
The ability to model proton and electron transfer reactions has been successfully applied to biological systems such as the quantum simulation of electron transfer in bacterial photosynthesis, offering "a complete and unambiguous picture of the process". More recent work has focused on developing a methodology for forward-backward semiclassical dynamics using classical trajectory calculations. This approach has been used to model the activity of helium in both normal and superfluid phases, examining Bose-statistical effects in relationship to phase transitions.
Awards
Makri has received a number of awards and honors, including the following: