Coherence in Chemistry: Foundations and Frontiers

JD Schultz, JL Yuly, EA Arsenault, K Parker… - Chemical …, 2024 - ACS Publications
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …

Intramolecular vibrations in excitation energy transfer: Insights from real-time path integral calculations

S Kundu, N Makri - Annual Review of Physical Chemistry, 2022 - annualreviews.org
Excitation energy transfer (EET) is fundamental to many processes in chemical and
biological systems and carries significant implications for the design of materials suitable for …

Contemporary issues in electron transfer research

PF Barbara, TJ Meyer, MA Ratner - The Journal of Physical …, 1996 - ACS Publications
This is an overview of some of the important, challenging, and problematic issues in
contemporary electron transfer research. After a qualitative discussion of electron transfer, its …

Tensor propagator for iterative quantum time evolution of reduced density matrices. II. Numerical methodology

N Makri, DE Makarov - The Journal of chemical physics, 1995 - pubs.aip.org
In a recent Letter [Chem. Phys. Lett. 221, 482 (1994)], we demonstrated that the dynamics of
reduced density matrices for systems in contact with dissipative harmonic environments can …

Ab Initio Quantum Molecular Dynamics

M Ben‐Nun, TJ Martínez - Advances in chemical physics, 2002 - Wiley Online Library
In this chapter, the authors discuss their recent development of the ab initio multiple
spawning (AIMS) method which solves the elecronic and nuclear Schrödinger equations …

Numerical path integral techniques for long time dynamics of quantum dissipative systems

N Makri - Journal of Mathematical Physics, 1995 - pubs.aip.org
Recent progress in numerical methods for evaluating the real-time path integral in
dissipative harmonic environments is reviewed. Quasi-adiabatic propagators constructed …

[PDF][PDF] Nine formulations of quantum mechanics

DF Styer, MS Balkin, KM Becker… - American Journal of …, 2002 - researchgate.net
Nine formulations of nonrelativistic quantum mechanics are reviewed. These are the
wavefunction, matrix, path integral, phase space, density matrix, second quantization …

Path integrals for dissipative systems by tensor multiplication. Condensed phase quantum dynamics for arbitrarily long time

DE Makarov, N Makri - Chemical physics letters, 1994 - Elsevier
Feynman's influence functional that arises from many-particle environments is nonlocal in
time but the nonlocality has finite range, even at very low temperature. Use of our …

Quantum rates for a double well coupled to a dissipative bath: Accurate path integral results and comparison with approximate theories

M Topaler, N Makri - The Journal of chemical physics, 1994 - pubs.aip.org
We present accurate fully quantum calculations of thermal rate constants for a symmetric
double well system coupled to a dissipative bath. The calculations are performed using the …

Solution of the Redfield equation for the dissipative quantum dynamics of multilevel systems

WT Pollard, RA Friesner - The Journal of chemical physics, 1994 - pubs.aip.org
We present a new method for solving the Redfield equation, which describes the evolution
of the reduced density matrix of a multilevel quantum‐mechanical system interacting with a …