Related papers: Path-integral Monte-Carlo simulations for electron…
In this paper we report a semianalytical model of the mass transfer impedance in microfluidic electrochemical chips (MEC). It is based on the molar advection diffusion equation in a microfluidic channel with a Poiseuille flow and an…
We present a new algorithm for radiative transfer-based on a statistical Monte Carlo approach-that does not suffer from teleportation effects, on the one hand, and yields smooth results, on the other hand. Implicit Monte Carlo (IMC)…
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict the…
We introduce the energy-stepping Monte Carlo (ESMC) method, a Markov chain Monte Carlo (MCMC) algorithm based on the conventional dynamical interpretation of the proposal stage but employing an energy-stepping integrator. The…
Impurities coupled to superconductors offer a controlled platform to understand the interplay between superconductivity, many-body interactions, and non-equilibrium physics. In the equilibrium situation, local interactions at the impurity…
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…
Biological tissues are complex structures composed of many elements which make light-based tissue diagnostics challenging. Over the past decades, Monte Carlo technique has been used as a fundamental and versatile approach toward modeling…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
The new {\em ab initio} quantum path integral Monte Carlo approach has been developed and applied for the entropy difference calculations for the strongly coupled degenerated uniform electron gas (UEG), a well--known model of simple metals.…
Assessing the risk of low-probability high-impact transient instability (TI) events is crucial for ensuring robust and stable power system operation under high uncertainty. However, direct Monte Carlo (DMC) simulation for rare TI event…
There is growing interest in warm dense matter (WDM) -- an exotic state on the border between condensed matter and plasmas. Due to the simultaneous importance of quantum and correlation effects WDM is complicated to treat theoretically. A…
We propose a novel approach to nonequilibrium real-time dynamics of quantum impurities models coupled to biased non-interacting leads, such as those relevant to quantum transport in nanoscale molecular devices. The method is based on a…
We explore electron transport properties in a quantum wire attached to two metallic electrodes. A simple tight-binding model is used to describe the system and the coupling of the wire to the electrodes (source and drain) is treated through…
A two-dimensional lattice hard-core boson system with a small fraction of bosonic or fermionic impurity particles is studied. The impurities have the same hopping and interactions as the dominant bosons and their effects are solely due to…
The study of matter at extreme densities and temperatures as they occur in astrophysical objects and state-of-the art experiments with high-intensity lasers is of high current interest for many applications. While no overarching theory for…
The conventional single-particle Monte Carlo simulation of charge transport in disordered media is based on the truncated density of localized states (DOLS) which benefits from very short time execution. Although this model successfully…
Competing phases or interactions in complex many-particle systems can result in free energy barriers that strongly suppress thermal equilibration. Here we discuss how extended ensemble Monte Carlo simulations can be used to study the…
A kinetic Monte Carlo (KMC) method is presented to simulate the electrodeposition of a metal on a single crystal surface of the same metal under galvanostatic conditions. This method utilizes the multi-body embedded-atom method (EAM)…
Inclusive electron scattering off 4He is investigated for low and medium energy and momentum transfers. The final state interaction, given by the simple semirealistic Malfliet-Tjon potential, is treated rigorously applying the Lorentz…
The equilibrium properties of a single quantum particle (qp) interacting with a classical gas for a wide range of temperatures that explore the system's behavior in the classical as well as in the quantum regime is investigated. Both the…