Related papers: Modified-scaled hierarchical equation of motion ap…
Photosynthesis has been a long-standing research interest due to its fundamental importance. Recently, studies on photosynthesis processes also have inspired attention from a thermodynamical aspect when considering photosynthetic…
Electron transfer at electrode interfaces to molecules in solution or at the electrode surface plays a vital role in numerous technological processes. However, treating these processes requires a unified and accurate treatment of the…
In this paper, we present a finite element method (FEM) framework enhanced by an operator-adapted wavelet decomposition algorithm designed for the efficient analysis of multiscale electromagnetic problems. Usual adaptive FEM approaches,…
The Feynman-Vernon path integral formalism is used to derive the density matrix of a quantum oscillator that is linearly coupled to an environmental reservoir. Although low-temperature reservoirs thermalize the oscillator to the usual…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the M{\o}ller-Plesset (MPn) perturbation series, obtaining…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Based on the canonical Lang-Firsov transformation of the Hamiltonian we develop a very efficient quantum Monte Carlo algorithm for the Holstein model with one electron. Separation of the fermionic degrees of freedom by a reweighting of the…
Coherent responses of resonance atom layer to short optical pulse excitation are numerically considered. The inhomogeneous broadening of one-photon transition, the local field effect, and the substrate dispersion are involved into analysis.…
We have recently developed a position-dependent quantization scheme for describing the ladder and effective photon-number operators associated with the electric field to analyze quantum optical energy transfer in lossy and dispersive…
A quantum phase transition that was recently observed in a high-mobility silicon MOSFET is analyzed in terms of a scaling theory. The most striking characteristic of the transition is a divergence of the thermopower, according to an inverse…
Ultrashort laser pulses are widely used for transient field-free molecular orientation -- a phenomenon important in chemical reaction dynamics, ultrafast molecular imaging, high harmonics generation, and attosecond science. However,…
In the context of Frenkel exciton dynamics in aggregated molecules the polaron transformation technique facilitates a treatment where diagonal elements attributed to electronic excited-state populations are decoupled from fluctuations…
We employ holographic techniques to study quantum quenches at finite temperature, where the quenches involve varying the coupling of the boundary theory to a relevant operator with an arbitrary conformal dimension $2\leq\D\leq4$. The…
We introduce a novel method for the simulation of the impact scattering in vibrational scanning transmission electron microscopy electron energy loss spectroscopy (STEM-EELS) simulations. The phonon-loss process is modeled by a combination…
The quantum optical description of high-order harmonic generation where both the electrons of the generating medium and the driving and generated light fields are described quantum mechanically has been of significant interest in the past…
The recent experimental discoveries about excitation energy transfer (EET) in light harvesting antenna (LHA) attract a lot of interest. As an open non-equilibrium quantum system, the EET demands more rigorous theoretical framework to…
F\"orster theory describes electronic exciton energy migration in molecular assemblies as an incoherent hopping process between donor and acceptor molecules. The rate is expressed in terms of the overlap integral between donor fluorescence…
Treating electron correlation more accurately and efficiently is at the heart of the development of electronic structure methods. In the present work, we explore the use of stochastic approaches to evaluate high-order electron correlation…
A recently developed approach to the thermodynamics of open quantum systems, on the basis of the principle of minimal dissipation, is applied to the spin-boson model. Employing a numerically exact quantum dynamical treatment based on the…