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Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…
Interactions never lower the ground state kinetic energy of a quantum system. However, at nonzero temperature, where the system occupies a thermal distribution of states, interactions can reduce the kinetic energy below the noninteracting…
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…
Experimental data and the principles of quantum mechanics suggest that a crystal is a condensate of `wavicles' enclosed in a box, where `wavicle' denotes the indefinite wave-particle status of the microscopic constituents. When it is not…
A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem.…
A new method is proposed for the calculation of full density matrix and thermodynamic functions of a many-boson system. Explicit expressions are obtained in the pair correlations approximation for an arbitrary temperature. The theory is…
We study a statistical mechanics model of a solid. Neighboring atoms are connected by Hookian springs. If the energy is larger than a threshold the "spring" is more likely to fail, while if the energy is lower than the threshold the spring…
X-ray diffraction experiments show that solid 4He grown in aerogel is highly polycrystalline, with a hcp crystal structure (as in bulk) and a crystallite size of approximately 100 nm. In contrast to the expectation that the highly…
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information…
Antiferromagnetic Heisenberg spin chains with various spin values ($S=1/2,1,3/2,2,5/2$) are studied numerically with the quantum Monte Carlo method. Effective spin $S$ chains are realized by ferromagnetically coupling $n=2S$…
Significant advances in numerical techniques have enabled recent breakthroughs in the study of various properties of the Hubbard model - a seemingly simple, yet complex model of correlated electrons that has been a focus of study for more…
Molecular dynamics simulation is used to study the time-scales involved in the homogeneous melting of a superheated crystal. The interaction model used is an embedded-atom model for Fe developed in previous work, and the melting process is…
CeRh$_6$Ge$_4$ is unusual in that its ferromagnetic transition can be suppressed continuously to zero temperature, i.e., to a ferromagnetic quantum-critical point (QCP), through the application of modest hydrostatic pressure. This discovery…
Detailed experimental investigations of thermal and magnetic properties are presented for Cu(NH3)4SO4.H2O, an ideal uniform Heisenberg spin half chain compound. A comparison of these properties with relevant spin models is also presented.…
Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only…
We study numerically the low temperature behavior of a one-dimensional Bose gas trapped in an optical lattice. For a sufficient number of particles and weak repulsive interactions, we find a clear regime of temperatures where density…
We study different solid phases of Helium-four, by means of Path Integral Monte Carlo simulations based on a recently developed "worm" algorithm. Our study includes simulations that start off from a high-T gas phase, which is then…
A two-leg quenched random bond disordered antiferromagnetic spin$-1/2$ Heisenberg ladder system is investigated by means of stochastic series expansion (SSE) quantum Monte Carlo (QMC) method. Thermal properties of the uniform and staggered…
We have studied molecular hydrogen in a pure 1D geometry and inside a narrow carbon nanotube by means of the diffusion Monte Carlo method. The one-dimensionality of H2 in the nanotube is well maintained in a large density range, this system…
We investigate the thermodynamic properties of the zero-field Blume-Capel model in the vicinity of its tricritical point (TCP). We calculate the quadrupole moment, internal energy, and entropy densities employing an exact numerical…