Related papers: Quasiclassical approaches to the generalized quant…
Methods derived from the generalized quantum master equation (GQME) framework have provided the basis for elucidating energy and charge transfer in systems ranging from molecular solids to photosynthetic complexes. Recently, the…
Multitime quantum correlation functions are central objects in physical science, offering a direct link between experimental observables and the dynamics of an underlying model. While experiments such as 2D spectroscopy and quantum control…
In this article we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean…
The generalized quantum master equation (GQME) approach provides a rigorous framework for deriving the exact equation of motion for any subset of electronic reduced density matrix elements (e.g., the diagonal elements). In the context of…
Generalized quantum master equations (GQMEs) are an important tool in modeling chemical and physical processes. For a large number of problems it has been shown that exact and approximate quantum dynamics methods can be made dramatically…
The mapping approach addresses the mismatch between the continuous nuclear phase space and discrete electronic states by creating an extended, fully continuous phase space using a set of harmonic oscillators to encode the populations and…
Semi- and quasi-classical (SC) theories can handle arbitrary interatomic interactions and are thus well-suited to predict quantum dynamics in condensed phases that encode energy and charge transport, spectroscopic responses, and chemical…
We propose a self-consistent generalized quantum master equation (GQME) to describe electron transport through molecular junctions. In a previous study [M.Esposito and M.Galperin. Phys. Rev. B 79, 205303 (2009)], we derived a time-nonlocal…
A quantum master equation (QME) is derived for the many-body density matrix of an open current-carrying system weakly coupled to two metal leads. The dynamics and the steady-state properties of the system for arbitrary bias are studied…
We recently derived a spin-mapping approach for treating the nonadiabatic dynamics of a two-level system in a classical environment [J. Chem. Phys. 151, 044119 (2019)] based on the well-known quantum equivalence between a two-level system…
The importance of analyzing nontrivial datasets when testing quantum machine learning (QML) models is becoming increasingly prominent in literature, yet a cohesive framework for understanding dataset characteristics remains elusive. In this…
The violation of detailed balance poses a serious problem for the majority of current quasiclassical methods for simulating nonadiabatic dynamics. In order to analyze the severity of the problem, we predict the long-time limits of the…
Nonadiabatic quantum-classical mapping approaches have significantly gained in popularity in the past several decades because they have acceptable accuracy while remaining numerically tractable even for large system sizes. In the recent few…
We provide a general construction of quantum generalized master equations with memory kernel leading to well defined, that is completely positive and trace preserving, time evolutions. The approach builds on an operator generalization of…
Modern 4-wave mixing spectroscopies are expensive to obtain experimentally and computationally. In certain cases, the unfavorable scaling of quantum dynamics problems can be improved using a generalized quantum master equation (GQME)…
Quantum Machine Learning (QML) offers a new paradigm for addressing complex financial problems intractable for classical methods. This work specifically tackles the challenge of few-shot credit risk assessment, a critical issue in inclusive…
The ability to efficiently and accurately calculate equilibrium time correlation functions of many-body condensed phase quantum systems is one of the outstanding problems in theoretical chemistry. The Nakajima-Zwanzig-Mori formalism coupled…
Quantum kernel methods (QKMs) have emerged as a prominent framework for supervised quantum machine learning. Unlike variational quantum algorithms, which rely on gradient-based optimisation and may suffer from issues such as barren…
The generalized quantum master equation provides a powerful framework for non-Markovian dynamics of open quantum systems. However, the accurate and efficient evaluation of the memory kernel remains a challenge. In this work, we introduce a…
Within the hierarchical quantum master equation (HQME) framework, an approach is presented, which allows a numerically exact description of nonequilibrium charge transport in nanosystems with strong electronic-vibrational coupling. The…