相关论文: Rotational dynamics of CO solvated in small He clu…

The structural and dynamical properties of OCS molecules solvated in Helium clusters are studied using reptation quantum Monte Carlo, for cluster sizes n=3-20 He atoms. Computer simulations allow us to establish a relation between the…

Accurate computer simulations of the rotational dynamics of linear molecules solvated in He clusters indicate that the large-size (nano-droplet) regime is attained quickly for light rotors (HCN, CO) and slowly for heavy ones (OCS, N$_2$O,…

We present a comparative study of the rotational characteristics of various molecule-doped 4He clusters using quantum Monte Carlo techniques. The theoretical conclusions obtained from both zero and finite temperature Monte Carlo studies…

We introduce a new criterion--based on multipole dynamical correlations calculated within Reptation Quantum Monte Carlo--to discriminate between a melting vs. freezing behavior in quantum clusters. This criterion is applied to small…

We present a diffusion Monte Carlo study of a vortex line excitation attached to the center of a $^4$He droplet at zero temperature. The vortex energy is estimated for droplets of increasing number of atoms, from N=70 up to 300 showing a…

High resolution spectroscopy of doped molecules in 4He nano-droplets and clusters gives a signature of superfluidity in microscopic system, termed as microscopic superfluidity. Ro-vibrational spectrum of 4HeN-M clusters is studied with the…

Hydrogen single-particle dynamics in solid LiH at T=20 K has been studied through the incoherent inelastic neutron scattering technique. A careful analysis of the scattering data has allowed for the determination of a reliable…

A Monte Carlo method is presented to evaluate quantum states with many particles moving in the continuum. The scattering state is generated at each time by a Monte Carlo random sampling algorithm. The same calculation are repeated until the…

We use molecular dynamics simulations to probe the rotational dynamics of the SPC/E model of water for a range of temperatures down to 200 K, 13 K above to the mode coupling temperature. We find that rotational dynamics is spatially…

The configurations of the molecules nearest to a single vacancy in solid CO2 were studied by the Metropolis Monte Carlo (MC) simulation at temperatures T = 0, 100, and 200 K. It was found that distorted orientational configurations at T = 0…

The diffusion Monte Carlo technique is used to calculate and analyze the excitation spectrum of a single 3He atom bound to a cluster with N 4He atoms, with the aim of establishing the most adequate filling ordering of single-fermion orbits…

The diffusion Monte Carlo technique is used to calculate and analyze the excitation spectrum of $^3$He atoms bound to a cluster of $^4$He atoms, by using a previously determined optimum filling of single-fermion orbits with well defined…

We present an elementary and self-contained account of the analogies existing between classical diffusion and the imaginary-time evolution of quantum systems. These analogies are used to develop a new quantum simulation method which allows…

In this paper we use the important interferences of Macro-Orbital theory of superfluidity clubbed with several factors that can change the rotational constant (B) and vibrational frequency of N2O in 4HeN-N2O clusters with N to account for…

We develop a formalism to directly evaluate the matrix of force constants within a Quantum Monte Carlo calculation. We utilize the matrix of force constants to accurately relax the positions of atoms in molecules and determine their…

We study the dynamical evolution of globular clusters using our H\'enon-type Monte Carlo code for stellar dynamics including all relevant physics such as two-body relaxation, single and binary stellar evolution, Galactic tidal stripping,…

This paper presents an analysis of a model problem, consisting of two interacting rigid rings, for the rotation of molecules in liquid $^4$He. Due to Bose symmetry, the excitation of the rotor corresponding to a ring of N helium atoms is…

We present quantum calculations of the rotational energy levels and spectroscopic rotational constants of the linear OCS molecule in variable size clusters of 4He, using spectral evolution quantum Monte Carlo methods that allow excited…

The non-equilibrium dynamics of condensation phenomena in nano-pores is studied via Monte Carlo simulation of a lattice gas model. Hysteretic behavior of the particle density as a function of the density of a reservoir is obtained for…

We study the coupled rotation-vibration levels of a hydrogen molecule in a confining potential with cylindrical symmetry. We include the coupling between rotations and translations and show how this interaction is essential to obtain the…