Primary AffiliationComputational Molecular Science
Nancy Makri is a professor in the Department of Chemistry and a part-time faculty member in the Beckman Institute Nanoelectronics and Nanomaterials Group. Her field of interest is quantum dynamics of polyatomic systems.
- B.S., University of Athens, 1985
- Ph.D., University of California, Berkeley, 1989.
- 2021: Member, American Academy of Arts and Sciences, elected
- 2021: ACS Physical Chemistry Division Award in Theoretical Chemistry
- 2020: School of Chemical Sciences Teaching Award, University of Illinois
- 2019: The Löwdin Lecturer, Uppsala University, Sweden
- 2010: Member, International Academy of Quantum Molecular Science, elected
- 2001: Fellow, American Physical Society, elected
- 2000: Bodossaki Academic Prize in Physical Sciences
Theoretical quantum dynamics of condensed phase processes, with applications to tunneling and coherence phenomena, proton and electron transfer reactions in solution and biological systems, and excitation energy transfer in molecular aggregates.
Makri's research focuses on advancing the theoretical understanding of quantum mechanical processes in large molecules and the condensed phase. Unless severe approximations are introduced, direct solution of the quantum mechanical equation of motion is feasible only for small molecules as it requires numerical effort that increases exponentially with the number of particles.
Using Feynman's path integral formulation of quantum dynamics as the starting point, a new methodology has recently been developed which has made long-time simulations of quantum dissipative systems feasible. The key features of this approach are the use of accurate propagators based on physically motivated reference systems, expression of the path integral in terms of optimal discrete variable representations and the formulation of an iterative scheme which allows calculation of the dynamics for very long-time intervals.
An intriguing problem in chemistry and materials research concerns the possibility of using coherent light to control the dynamics of complex molecular systems. Toward this goal, Makri's group is presently applying the above techniques to explore the interplay between time-dependent driving and dissipation with regard to the dynamics of simple tunneling systems. Understanding such effects is important for manipulating charge transfer in nanodevices, where electron-phonon interactions tend to drive the system toward the state of thermal equilibrium. Preliminary results indicate that under favorable conditions significant control of these processes can be achieved with weak continuous-wave fields. Other work in collaboration with members of the Photonic Systems Group focuses on enhancing the selectivity of elementary reactions on surfaces.
Makri's sources of funding include the Packard Foundation, the Dreyfus Foundation and the NSF.
- N. Makri. Iterative blip-summed path integral for quantum dynamics in strongly dissipative environments. Journal of Chemical Physics. 146, 13, 134101 (2017).
- P. L. Walters, T. C. Allen, and N. Makri. Direct determination of discrete harmonic bath parameters from molecular dynamics simulations. Journal of Computational Chemistry, 38, 2, 110-115 (2017).
- N. Makri. Blip-summed quantum-classical path integral with cumulative quantum memory. Faraday Discussions. 195, 81-92 (2016).
- P. L. Walters and N. Makri, Iterative quantum-classical path integral with dynamically consistent state hopping, J. Chem. Phys. 144, 044108 (2016).
- T. C. Allen, P. L. Walters, and N. Makri. Direct computation of influence functional coefficients from numerical correlation functions. Journal of Chemical Theory and Computation, 12, 9, 4169-4177 (2016).
- A. Bose and N. Makri. Evaluation of the Wigner distribution via classical adiabatic switching, J. Chem. Phys. 143, 114114 (2015).
- N. Makri. Quantum-classical path integral: A rigorous approach to condensed-phase dynamics, International Journal of Quantum Chemistry (Invited Perspective) 115, 1209-1214 (2015).
- P. L. Walters and N. Makri. Quantum-classical path integral simulation of ferrocene-ferrocenium charge transfer in liquid hexane, J. Phys. Chem. Lett. 6, 4959-4965 (2015).
- P. L. Walters, T. Banerjee and N. Makri. On iterative path integral calculations for a system interacting with a shifted dissipative bath, J. Chem. Phys. 143, 074112 (2015).
- N. Makri. Blip decomposition of the path integral: Exponential acceleration of real-time calculations on quantum dissipative systems, J. Chem. Phys. 141, 134117 (2014). DOI: 10.1063/1.4896736.
- N. Makri. Exploiting classical decoherence in quantum dissipative dynamics, invited Frontiers article, Chem. Phys. Lett. 593, 93-103 (2014).
- M. Sahrapour and N. Makri. Tunneling, decoherence and entanglement of two qubits interacting with a dissipative bath, J. Chem. Phys. 138, 114109 (2013).
- N. Makri. Path integral renormalization for quantum dissipative dynamics with multiple timescales, Mol. Phys. 110, 1001-1007 (2012).
- T. Banerjee and N. Makri. Quantum-classical path integral with self-consistent solvent driven propagators, J. Phys. Chem. B 117, 13357-66 (2013).
- R. Lambert and N. Makri. Memory path propagator matrix for long-time dissipative charge transport dynamics, Mol. Phys. 110, 1967-1975 (2012).
- R. Lambert and N. Makri. Quantum-classical path integral: I. Classical memory and weak quantum nonlocality, J. Chem. Phys. 137, 22A552 (2012). [Editor’s Choice for 2012.]
- R. Lambert and N. Makri. Quantum-classical path integral: II. Numerical methodology, J. Chem. Phys. 137, 22A553 (2012).
- Ray, J. and Makri, N. (1999), "Short Range Coherence in the Energy Transfer of Photosynthetic Light Harvesting Systems," Journal of Physical Chemistry, 103, pp. 9417-9422.
- Shao, J. and Makri, N. (1999), "Forward-backward Semiclassical Dynamics Without Prefactors," Journal of Physical Chemistry (Letter), 103, pp. 7753-7756.
- Forsythe, K. M. and Makri, N. (1998), "Path Integral Study of Hydrogen and Deuterium Diffusion in Crystalline Silicon," Journal of Chemical Physics, 108/16, pp. 6819-6828.
- Makri, N. (1998), "Quantum Dissipative Dynamics: A Numerically Exact Methodology," Journal of Physical Chemistry, invited feature article, 102/24, pp. 4414-4427.
- Makri, N. and Thompson, K. (1998), "Semiclassical Influence Functionals for Quantum Systems in Anharmonic Environments," Chemical Physics Letters, 291/1-2, pp. 101-109.
- Sim, E. and Makri, N. (1997), "Path Integral Simulation of Charge Transfer Dynamics in Photosynthetic Reaction Centers," Journal of Physical Chemistry B, 101/27, pp. 5446-5458.