Related papers: Computing linear optical spectra in the presence o…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
We present a new approach for investigating the Markovian to non-Markovian transition in quantum aggregates strongly coupled to a vibrational bath through the analysis of linear absorption spectra. Utilizing hierarchical algebraic equations…
We formulate a rigorous method for calculating a nonadiabatic (frequency-dependent) exchange-correlation (XC) kernel required for correct description of both equilibrium and nonequilibrium properties of strongly correlated systems within…
Recent studies have been using graph theoretical approaches to model complex networks (such as social, infrastructural or biological networks), and how their hardwired circuitry relates to their dynamic evolution in time. Understanding how…
We present a partially linearized method based on spin mapping for computing both linear and nonlinear optical spectra. As observables are obtained from ensembles of classical trajectories, the approach can be applied to the large…
We have studied the electronic and optical properties of three low-symmetry graphene quantum dots (GQDs), with the point-group symmetries $C_{2v}$, and $C_{2h}$. For the calculations of linear optical absorption spectra, we employed both…
Nonanalytic features are interesting in physics as they carry valuable information about the physical properties of the system. These properties manifest themselves in observables containing a one- or two-particle spectral function. In this…
Multidimensional spectroscopy unveils the interplay of nuclear and electronic dynamics, which characterizes the ultrafast dynamics of various molecular and solid-state systems. In a class of models widely used for the simulation of such…
We study linear cocycles generated by nonautonomous delay equations in a suitable Hilbert space and their extensions, called compound cocycles, to exterior powers. Using a recent version of the frequency theorem, we develop analytical…
Ab initio modeling of conical intersection dynamics is crucial for various photochemical, photophysical, and biological processes. However, adiabatic electronic states obtained from electronic structure computations involve random phases,…
We derive a Hierarchical Equations of Motion (HEOM) description of nonadiabatic Herzberg-Teller type coupling effects and of non-Condon effects in a system of electronic transitions interacting with intra- and inter-molecular vibrational…
To accurately study chemical reactions in the condensed phase or within enzymes, both a quantum-mechanical description and sufficient configurational sampling is required to reach converged estimates. Here, quantum mechanics/molecular…
In molecular systems containing conical intersections (CIs), a nontrivial geometric phase (GP) appears in the nuclear and electronic wave-functions in the adiabatic representation. We study GP effects in nuclear dynamics of an N-dimensional…
In a mixed generalized linear model, the goal is to learn multiple signals from unlabeled observations: each sample comes from exactly one signal, but it is not known which one. We consider the prototypical problem of estimating two…
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules…
We investigate non-Gaussianity in the modulated reheating scenario where fluctuations of the decay rate of the inflaton generate adiabatic perturbations, paying particular attention to the non-linearity parameters $f_{\rm NL}, \tau_{\rm…
We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantum mechanics/molecular mechanics (QM/MM) to quantum embedding…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
We set up a general density-operator approach to geometric steady-state pumping through slowly driven open quantum systems. This approach applies to strongly interacting systems that are weakly coupled to multiple reservoirs at high…
Presently, models for the parameterization of cross sections for nodal diffusion nuclear reactor calculations at different conditions using histories and branches are developed from reactor physics expertise and by trial and error. In this…