Related papers: Path-integral Monte-Carlo simulations for electron…
After the seminal work of R. Landauer in 1957 relating the electrical resistance of a conductor to its scattering properties, much progress has been made in our ability to predict the performance of electron devices in the DC (stationary)…
We develop an Over Barrier Model for computing charge exchange between ions and one-active-electron atoms at low impact energies. The main feature of the model is the treatment of the barrier crossing process by the electron within a…
The elastic constants of hcp $^{4}$He are computed using the path-integral Monte Carlo (PIMC) method. The stiffness coefficients are obtained by imposing different distortions to a periodic cell containing 180 atoms, followed by measurement…
With the developed "extended Monte Calro" (EMC) algorithm, we have studied the depinning transition in Ising-type lattice models by extensive numerical simulations, taking the random-field Ising model with a driving field and the driven…
The penetrations of lithium-ion batteries in transport, energy and communication systems are increasing rapidly. A meticulous model applicable for precise in-situ monitoring and convenient online controlling is in sought to bridge the gap…
The increasing penetration of inverter-based resources introduces new dynamic challenges to modern power grids, such as sub- and super-synchronous oscillations and other faster dynamics. These dynamics are typically fast in nature and are…
We investigate the thermal expansion of crystalline SiO$_2$ in the $\beta$-- cristobalite and the $\beta$-quartz structure with path integral Monte Carlo (PIMC) techniques. This simulation method allows to treat low-temperature quantum…
In a recent publication [S. Groth \textit{et al.}, PRB (2016)], we have shown that the combination of two novel complementary quantum Monte Carlo approaches, namely configuration path integral Monte Carlo (CPIMC) [T. Schoof \textit{et al.},…
We present computer simulations of a dynamic Monte Carlo algorithm for polymer chains on the FCC lattice which takes explicitly into account the possibility to overcome topological constraints by controlling the rate at which nearby polymer…
Transport of molecular motors, stimulated by interactions with specific links between consecutive binding sites (called ``bridges''), is investigated theoretically by analyzing discrete-state stochastic ``burnt-bridge'' models. When an…
A new computational scheme to analyze electron transfer (ET) pathways in large biomolecules is presented with applications to ETs in bacterial photosynthetic reaction center. It consists of a linear combination of fragment molecular…
Monte Carlo simulations and an analytical approach within the framework of a semiclassical model are presented which permit the determination of Coulomb blockade and single electron charging effects for multiple tunnel junctions coupled in…
Transport through a molecule sandwiched between two metallic electrodes and coupled to a mesoscopic ring that threads a magnetic flux $\phi$ is studied. An analytic approach for the electron transport through the molecular bridge system is…
We study the adsorption of primitive model electrolytes into a layered slit system using grand canonical Monte Carlo simulations. The slit system contains a series of charged membranes. The ions are forbidden from the membranes, while they…
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) in the high-temperature regime, $8\leq\theta=k_\textnormal{B}T/E_\textnormal{F}\leq128$. This allows us to study the…
This chapter is devoted to the computation of equilibrium (thermodynamic) properties of quantum systems. In particular, we will be interested in the situation where the interaction between particles is so strong that it cannot be treated as…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
Electromigration, a significant lifetime reliability concern in highperformance integrated circuits, is projected to grow even more important in future heterogeneously integrated systems that will service higher current loads. Today, EM…
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) results for a variety of structural properties of warm dense hydrogen and beryllium. To deal with the fermion sign problem -- an exponential computational bottleneck…
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have…