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Excitonic contributions to absorption and photocurrent generation in semiconductor nanostructures are described theoretically and simulated numerically using steady-state non-equilibrium Green's function theory. In a first approach, the…
This is a preliminary acount of a theory for Raman scattering by current-carrying molecular junctions. The approach combines a non-equilibrium Green's function (NEGF) description of the non-equilibrium junction with a generalized scattering…
We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and…
Response functions of quantum systems, such as electron Green's functions, magnetic, or charge susceptibilities, describe the response of a system to an external perturbation. They are the central objects of interest in field theories and…
Intense laser technologies generate light with unprecedented and growing intensities. The possibility emerges that a nucleus responds nonlinearly to an intense light field, pointing to a yet little explored research area of nuclear…
Green's function provides an inherent connection between theoretical analysis and numerical methods for elliptic partial differential equations, and general absence of its closed-form expression necessitates surrogate modeling to guide the…
We show that using coherent, spatially resolved spectroscopy, complex hybrid wave functions can be disentangled into the individual wave functions of the individual emitters. This way, detailed information on the coupling of the individual…
Two-particle response functions are a centerpiece of both experimental and theoretical quantum many-body physics. Yet, due to their size and discontinuity structure, they are challenging to handle numerically. Recently, two advances were…
We introduce a method that allows the evaluation of general expressions for the spectral functions of the one-dimensional Hubbard model for all values of the on-site electronic repulsion U. The spectral weights are expressed in terms of…
We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are…
Quantum statistical systems, composed of atoms or molecules interacting with each other through highly singular non-integrable potentials, are considered. The treatment of such systems cannot start with the standard approximations such as…
In two-dimensional statistical physics, correlation functions of the O(N) and Potts models may be written as sums over configurations of non-intersecting loops. We define sums associated to a large class of combinatorial maps (also known as…
Entangled photons exhibit non-classical light-matter interactions that create new opportunities in materials and molecular science. For example, in entangled two-photon absorption, the intensity-dependence scales linearly as if only one…
Local interactions among biomolecules, and the role played by their environment, have gained increasing attention in modelling biochemical reactions. By defining the automaton of molecular perceptions, we explore an agent-based…
The modern thermodynamics of discrete systems is based on graph theory, which provides both algebraic methods to define observables and a geometric intuition of their meaning and role. However, because chemical reactions are usually…
Representations of multivariate functions with low-dimensional functions that depend on subsets of original coordinates (corresponding of different orders of coupling) are useful in quantum dynamics and other applications, especially where…
A general formula for the orbital magnetic moment of interacting electrons in solids is derived using the many-electron Green function method. The formula factorizes into two parts, a part that contains the information about the…
A review of electronic dynamics of single-impurity and many-impurity Anderson models is contained in this report. Those models are used widely for many of the applications in diverse fields of interest, such as surface physics, theory of…
The paper is an attempt to relate two vast areas of the applicability of the renormalization group (RG): field theoretic models and partial differential equations. It is shown that the Green function of a nonlinear diffusion equation can be…
Path integral Monte Carlo with Green's function analysis allows the sampling of quantum mechanical properties of molecules at finite temperature. While a high-precision computation of the energy of the Born-Oppenheimer surface from path…