Many-body effects in transport and energy transfer
Many-body physics is common in defining responses of nanoscale to external perturbations such as bias, optical driving, temperature gradient. When applied to open systems these perturbations lead to matter and energy transfer between the system and its surroundings (baths) and/or cause intra-system dynamics. While many different theoretical techniques have been developed to describe system responses, not all of them are convenient (or even appropriate) when applied at nanoscale. Traditional theoretical techniques are either based on kinetic schemes (e.g., Redfield-Lindblad quantum master equation) or utilize quasiparticle description (e.g., single-particle scattering theory, input-output formalism, standard nonequilibrium Green’s functions technique). The former fails to account for quantum mechanics of the system-bath interface and may fail qualitatively when used in open interacting systems. The latter is inconvenient when many-body states description of the system is preferable, which is usual, e.g., in molecular optical spectroscopy. This project was devoted to development of new nonequilibrium Green’s function (NEGF) techniques and application of standard and many-body flavors of the NEGF to description of charge and energy transport, optical response, nonadiabatic molecular dynamics, and thermodynamics of nanoscale devices in general, and, in particular, of single-molecule junctions. In particular, Hubbard NEGF (new many-body flavor of the NEGF) was introduced as a new technique especially convenient in treatment of optoelectronic experiments in single-molecule junctions and useful in discussion of bias induced nuclear dynamics in junctions. The research also led to further technique developments and applications beyond the timing of this Award.
- Research Organization:
- Univ. of California, San Diego, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)
- DOE Contract Number:
- SC0006422
- OSTI ID:
- 1485304
- Report Number(s):
- DOE-UCSD-6422
- Country of Publication:
- United States
- Language:
- English
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