Related papers: Path integral Monte Carlo simulation of helium at …
Hydrogen at extreme temperatures and pressures is ubiquitous throughout our universe and naturally occurs in a variety of astrophysical objects. In addition, it is of key relevance for cutting-edge technological applications, with inertial…
A quantum interatomic scattering is implemented in the direct simulation Monte Carlo (DSMC) method applied to transport phenomena in rarefied gases. In contrast to the traditional DSMC method based on the classical scattering, the proposed…
We have performed Path Integral Monte Carlo (PIMC) calculations to determine the effect of quenched disorder on the superfluid density of a dilute 3D hard sphere gas. The disorder was introduced by locating set of hard cylinders randomly…
Based on the constituent quasiparticle model of the quark-gluon plasma (QGP), color quantum path-integral Monte-Carlo (PIMC) calculations of the thermodynamic properties of the QGP are performed. We extend our previous zero chemical…
In the study of phase transitions a very few models are accessible to exact solution. In the most cases analytical simplifications have to be done or some numerical technique has to be used to get insight about their critical properties.…
A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that…
We combine ab initio path integral Monte Carlo (PIMC) simulations with fixed ion configurations from density functional theory molecular dynamics (DFT-MD) simulations to solve the electronic problem for hydrogen under warm dense matter…
We perform calculations of the {3D} finite-temperature homogeneous electron gas (HEG) in the warm-dense regime ({r_{s} \equiv (3/4\pi n)^{1/3}a_{B}^{- 1} = 1.0- 40.0} and {\Theta \equiv T/T_{F} = 0.0625- 8.0}) using restricted path integral…
With the path integral approach, the thermal average in a multi-electronic-state quantum systems can be approximated by the ring polymer representation on an extended configuration space, where the additional degrees of freedom are…
The problem of Relativistic Oscillator has been studied in the framework of Path Integral Monte-Carlo(PIMC) approach. Ultra-relativistic and non-relativistic limits have been discussed. We show that PIMC method can be effectively used for…
We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to…
The effect of rough walls on the phase behaviour of a confined liquid crystal (LC) fluid is studied using constant pressure Monte Carlo simulations. The LC is modelled as a fluid of soft ellipsoidal molecules and the rough walls are…
The ab initio thermodynamic simulation of correlated Fermi systems is of central importance for many applications, such as warm dense matter, electrons in quantum dots, and ultracold atoms. Unfortunately, path integral Monte Carlo (PIMC)…
An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
Path integral Monte Carlo simulation of the dipositronium "molecule" Ps$_2$ reveals its surprising thermal instability. Although, the binding energy is $\sim 0.4$ eV, due to the strong temperature dependence of its free energy Ps$_2$…
We have recently begun Monte Carlo simulations of the dynamics of stripe phases in the cuprates. A simple model of spinodal decomposition of the holes allows us to incorporate Coulomb repulsion and coherency strains. We find evidence for a…
Quantum Monte Carlo belongs to the most accurate simulation techniques for quantum many-particle systems. However, for fermions, these simulations are hampered by the sign problem that prohibits simulations in the regime of strong…
Frustrated spin systems generically suffer from the negative sign problem inherent to Monte Carlo methods. Since the severity of this problem is formulation dependent, optimization strategies can be put forward. We introduce a phase pinning…
Path integral Monte Carlo (PIMC) simulations with very simple models were used in order to unveil the physics behind the isotope effects in H-bonded ferroelectrics. First, we studied geometrical effects in the H-bonds caused by deuteration…
Monte Carlo techniques have played an important role in understanding strongly-correlated systems across many areas of physics, covering a wide range of energy and length scales. Among the many Monte Carlo methods applicable to quantum…