Related papers: An Efficient Monte Carlo Algorithm for Determining…
By analogy with Monte Carlo algorithms, we propose new strategies for design and redesign of small molecule libraries in high-throughput experimentation, or combinatorial chemistry. Several Monte Carlo methods are examined, including…
The key idea behind the renormalization group (RG) transformation is that properties of physical systems with very different microscopic makeups can be characterized by a few universal parameters. However, finding the optimal RG…
We propose here a method to generate random networked amorphous structure using only readily available short-range properties like bond lengths, bond angles and connectivity of the constituents. This method is a variant of Monte-Carlo (MC)…
At the KATRIN experiment, the electron antineutrino mass is inferred from the shape of the $\beta$-decay spectrum of tritium. Important systematic effects in the Windowless Gaseous Tritium Source (WGTS) of the experiment include the energy…
Monte Carlo algorithms are frequently used in atomistic simulations, including for computation of magnetic parameter temperature dependences in multiscale simulations. Even though parallelization strategies for Monte Carlo simulations of…
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…
A Monte Carlo simulator is presented to reproduce data of nucleus-nucleus interactions at high energies. The program is designed in a microscopic point of view, where the cascade approach is applied. Moreover, each nucleon from both the…
$\underline{\textbf{MO}}$nte-carlo $\underline{\textbf{N}}$ucleon transport $\underline{\textbf{C}}$ode (MONC) for nucleon transport is being developed for several years. Constructive Solid Geometry concept is applied with the help of solid…
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…
In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…
The crystallisation of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behaviour of long polymer chains. We identify…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
I present a cluster Monte Carlo algorithm that gives direct access to the interface free energy of Ising models. The basic idea is to simulate an ensemble that consists of both configurations with periodic and with antiperiodic boundary…
Metastable structures in macromolecular and colloidal systems are non-equilibrium states that often have long lifetimes and cause difficulties in simulating equilibrium. In order to escape from the long-lived metastable states, we propose a…
I propose a new algorithm, a free energy Monte Carlo algorithm, for calculations where conventional Monte Carlo simulations struggle with ergodicity problems. The simplest version of the proposed algorithm allows for the determination of…
We develop and test Quantum Monte Carlo algorithms which use a``twist'' or a phase in the wave function for fermions in periodic boundary conditions. For metallic systems, averaging over the twist results in faster convergence to the…
An alternative to Monte Carlo techniques requiring large sampling times is presented here. Ideas from a genetic algorithm are used to select the best initial states from many independent, parallel Metropolis-Hastings iterations that are run…
In this work, we develop an atomistic, graph-based kinetic Monte Carlo (KMC) simulation routine to predict crystal morphology. Within this routine, we encode the state of the supercell in a binary occupation vector and the topology of the…
The Metropolis implementation of the Monte Carlo algorithm has been developed to study the equilibrium thermodynamics of many-body systems. Choosing small trial moves, the trajectories obtained applying this algorithm agree with those…
The recently developed linear combination of atomic potentials (LCAP) approach [M.Wang et al., J. Am. Chem. Soc., 128, 3228 (2006)] allows continuous optimization in discrete chemical space and thus is quite useful in the design of…