相关论文: Hybrid Quantum and Classical Mechanical Monte Carl…
We describe collective-move Monte Carlo algorithms designed to approximate the overdamped dynamics of self-assembling nanoscale components equipped with strong, short-ranged and anisotropic interactions. Conventional Monte Carlo simulations…
Selected results of a classical simulation of N bodies in strong interaction are presented. The static properties of such classical systems are qualitatively similar to the known properties of atomic nuclei. The simulations of collisions…
The Large Hadron Collider's high luminosity era presents major computational challenges in the analysis of collision events. Large amounts of Monte Carlo (MC) simulation will be required to constrain the statistical uncertainties of the…
We present quantum Monte Carlo calculations for various reaction pathways of H$_2$ with Si(001), using large model clusters of the surface. We obtain reaction energies and energy barriers noticeably higher than those from approximate…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
Describing correlated electron systems near phase transitions has been a major challenge in computational condensed-matter physics. In this paper, we apply highly accurate fixed node quantum Monte Carlo techniques, which directly work with…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
The present letter describes an atomic scale investigation of a chemical reaction for selective hydrogen production. This clean fuel is a sustainable energy source. Because electron transfer is the key to such reactions, accurate methods…
In dense colloids it is commonly assumed that hydrodynamic interactions do not play a role. However, a found theoretical quantification is often missing. We present computer simulations that are motivated by experiments where a large…
We demonstrate that the multicanonical approach is not restricted to Monte Carlo simulations, but can also be applied to simulation techniques such as molecular dynamics, Langevin, and hybrid Monte Carlo algorithms. The effectiveness of the…
Molecular dynamics simulations of aqueous NaCl, KCl, NaI, and KI solutions are used to study the effects of salts on the properties of the liquid/vapor interface. The simulations use the models which include both charge transfer and…
The application of a classical approach to various quantum problems - the secular perturbation approach to quantization of a hydrogen atom in external fields and a helium atom, the adiabatic switching method for calculation of a…
A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a…
Quantum computers have a potential for solving quantum chemistry problems with higher accuracy than classical computers. Quantum computing quantum Monte Carlo (QC-QMC) is a QMC with a trial state prepared in quantum circuit, which is…
In these lectures we describe the use of Monte Carlo simulations in understanding the role of tunneling events, instantons, in a quantum mechanical toy model. We study, in particular, a variety of methods that have been used in the QCD…
We study, using Monte Carlo simulations, the cavity and the bridge functions of various hard sphere fluids: one component system, equimolar additive and non additive binary mixtures. In particular, we numerically check the assumption of…
Quantum Monte Carlo and quantum chemistry techniques are used to investigate pseudopotential models of the lithium hydride (LiH) molecule. Interatomic potentials are calculated and tested by comparing with the experimental spectroscopic…
Two-dimensional classical cluster of particles interacting through a screened Coulomb potential is studied. This system can be used as a model for "dusty particles" in high-frequency discharge plasma. For systems consisting of N = 2 - 40…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
The internal energy of high-density hydrogen plasmas in the temperature range $T = 10,000 ... 50,000 K$ is calculated by two different analytical approximation schemes (method of effective ion-ion interaction potential - EIIP and Pad\'e…