Related papers: Deriving the Redfield equation for electronically …
In this dissertation a simple Hamiltonian for a system of inter-acting molecules and radiation field is developed from a model of N Two-Level Molecules interacting, via a dipole approximation, with a single mode, quantized radiation field.…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
We present an alternative form of master equation, applicable on the analysis of non-equilibrium dynamics of fermionic open quantum systems. The formalism considers a general scenario, composed by a multipartite quantum system in contact…
The molecular photo cell, i.e., a single molecule donor-acceptor complex, beside being technologically important, is a paradigmatic example of a many-body system operating in strong non-equilibrium. The quantum transport and the…
No quantum system can be considered totally isolated from its environment. In most cases the interaction between the system of interest and the external degrees of freedom deeply changes its dynamics, as described by open quantum system…
Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the…
We study effective models describing systems of quantum particles interacting with quantized (electromagnetic) fields in the quasi-classical regime, i.e., when the field's state shows a large average number of excitations. Once the field's…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
The complicated ways in which electrons interact in many-body systems such as molecules and materials have long been viewed through the lens of local electron correlation and associated correlation functions. However, quantum information…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
The analytically tractable model employing Quantum Markovian Master Equations, derived by weak coupling procedure and satisfying complete positivity, is proposed to describe a model of molecular battery charged by a non-equilibrium…
A novel method based on spectral Green functions is presented for the simulation of driven open quantum dynamics that can be described by the Lindblad master equation in Liouville density operator space. The method extends the Hilbert space…
A quantum effect at ambient conditions is presented. A benzene dithiol (BDT) molecule or a tetrahydrofuran (THF) molecule is used as a barrier molecule bridging the gold electrodes from a Mechanically Controllable Break junction. It has…
We introduce an alternative way to understand the decomposition of a quantum system into interacting parts and show that it is natural in several physical models. This enables us to define a reduced density operator for a working system…
We study a LiCs strongly-interacting molecular gas loaded into an one-dimensional optical lattice at quarter filling. The molecules are in the lowest electronic and vibrational state, $X^{1}\Sigma$ ($\nu=0$). Due to the large intermolecular…
We investigate the exact solution, perturbation theory and master equation of open system dynamics based on our serial studies on quantum mechanics in general quantum systems [An Min Wang, quant-ph/0611216 and quant-ph/0611217]. In a…
We consider the quantum entanglement of the electronic and vibrational degrees of freedom in molecules with a tendency towards double welled potentials using model coupled harmonic diabatic potential-energy surfaces. The von Neumann entropy…
Electron transport in realistic physical and chemical systems often involves the non-trivial exchange of energy with a large environment, requiring the definition and treatment of open quantum systems. Because the time evolution of an open…