A variational path integral molecular dynamics study of a solid helium-4

金沢大学理工研究域数物科学系In the present study, a variational path integral molecular dynamics method developed by the author [Chem. Phys. Lett. 482 (2009) 165] is applied to a solid helium-4 in the ground state. The method is a molecular dynamics algorithm for a variational path integral method which can be used to generate the exact ground state numerically. The solid state is shown to successfully be realized by the method, although a poor trial wavefunction that cannot describe the solid state is used. © 2010 Elsevier B.V. All rights reserved

Hydrogen-Helium Mixtures at High Pressure

The properties of hydrogen-helium mixtures at high pressure are crucial to address important questions about the interior of Giant planets e.g. whether Jupiter has a rocky core and did it emerge via core accretion? Using path integral Monte Carlo simulations, we study the properties of these mixtures as a function of temperature, density and composition. The equation of state is calculated and compared to chemical models. We probe the accuracy of the ideal mixing approximation commonly used in such models. Finally, we discuss the structure of the liquid in terms of pair correlation functions.Comment: Proceedings article of the 5th Conference on Cryocrystals and Quantum Crystals in Wroclaw, Poland, submitted to J. Low. Temp. Phys. (2004

Leggett's bound for amorphous solids

We investigate the constraints on the superfluid fraction of an amorphous solid following from an upper bound derived by Leggett. In order to accomplish this, we use as input density profiles generated for amorphous solids in a variety of different manners including by investigating Gaussian fluctuations around classical results. These rough estimates suggest that, at least at the level of the upper bound, there is not much difference in terms of superfluidity between a glass and a crystal characterized by the same Lindemann ratio. Moreover, we perform Path Integral Monte Carlo simulations of distinguishable Helium 4 rapidly quenched from the liquid phase to very lower temperature, at the density of the freezing transition. We find that the system crystallizes very quickly, without any sign of intermediate glassiness. Overall our results suggest that the experimental observations of large superfluid fractions in Helium 4 after a rapid quench correspond to samples evolving far from equilibrium, instead of being in a stable glass phase. Other scenarios and comparisons to other results on the super-glass phase are also discussed.Comment: 11 pages, 5 figure

The Coupled Electron-Ion Monte Carlo Method

In these Lecture Notes we review the principles of the Coupled Electron-Ion Monte Carlo methods and discuss some recent results on metallic hydrogen.Comment: 38 pages, 6 figures, Lecture notes for the International School of Solid State Physics, 34th course: "Computer Simulation in Condensed Matter: from Materials to Chemical Biology", 20 July-1 August 2005 Erice (Italy). To appear in Lecture Notes in Physics (2006

The finite-temperature Monte Carlo method and its application to superfluid helium clusters

We review the use of the path integral Monte Carlo (PIMC) methodology to the study of finite-size quantum clusters, with particular emphasis on recent applications to pure and impurity-doped He clusters. We describe the principles of PIMC, the use of the multilevel Metropolis method for sampling particle permutations, and the methods used to accurately incorporate anisotropic molecule-helium interactions into the path integral scheme. Applications to spectroscopic studies of embedded atoms and molecules are summarized, with discussion of the new concepts of local and nanoscale superfluidity that have been generated by recent PIMC studies of the impurity-doped He clusters.Comment: P. Huang, Y. Kwon, and K. B. Whaley, in "Quantum Fluids in Confinement", Vol. 4 of "Advances in Quantum Many-Body Theories", edited by E. Krotscheck and J. Navarro (World Scientific, Singapore, 2002), in pres

Localized helium excitations in 4He_N-benzene clusters

We compute ground and excited state properties of small helium clusters 4He_N containing a single benzene impurity molecule. Ground-state structures and energies are obtained for N=1,2,3,14 from importance-sampled, rigid-body diffusion Monte Carlo (DMC). Excited state energies due to helium vibrational motion near the molecule surface are evaluated using the projection operator, imaginary time spectral evolution (POITSE) method. We find excitation energies of up to ~23 K above the ground state. These states all possess vibrational character of helium atoms in a highly anisotropic potential due to the aromatic molecule, and can be categorized in terms of localized and collective vibrational modes. These results appear to provide precursors for a transition from localized to collective helium excitations at molecular nanosubstrates of increasing size. We discuss the implications of these results for analysis of anomalous spectral features in recent spectroscopic studies of large aromatic molecules in helium clusters.Comment: 15 pages, 5 figures, submitted to Phys. Rev.

Finite-temperature Wigner solid and other phases of ripplonic polarons on a helium film

Electrons on liquid helium can form different phases depending on density, and temperature. Also the electron-ripplon coupling strength influences the phase diagram, through the formation of so-called "ripplonic polarons", that change how electrons are localized, and that shifts the transition between the Wigner solid and the liquid phase. We use an all-coupling, finite-temperature variational method to study the formation of a ripplopolaron Wigner solid on a liquid helium film for different regimes of the electron-ripplon coupling strength. In addition to the three known phases of the ripplopolaron system (electron Wigner solid, polaron Wigner solid, and electron fluid), we define and identify a fourth distinct phase, the ripplopolaron liquid. We analyse the transitions between these four phases and calculate the corresponding phase diagrams. This reveals a reentrant melting of the electron solid as a function of temperature. The calculated regions of existence of the Wigner solid are in agreement with recent experimental data.Comment: 12 pages, 6 figures. arXiv admin note: text overlap with arXiv:1012.4576, arXiv:0709.4140 by other author

What makes a crystal supersolid ?

For nearly half a century the supersolid phase of matter has remained mysterious, not only eluding experimental observation, but also generating a great deal of controversy among theorists. Recent discovery of what is interpreted as a non-classical moment of inertia at low temperature in solid He-4 has elicited much excitement as a possible first observation of a supersolid phase. In the two years following the discovery, however, more puzzles than answers have been provided to the fundamental issue of whether the supersolid phase exists, in helium or any other naturally occurring condensed matter system. Presently, there is no established theoretical framework to understand the body of experimental data on He-4. Different microscopic mechanisms that have been suggested to underlie superfluidity in a perfect quantum crystal do not seem viable for \he4, for which a wealth of experimental and theoretical evidence points to an insulating crystalline ground state. This perspective addresses some of the outstanding problems with the interpretation of recent experimental observations of the apparent superfluid response in He-4 (seen now by several groups) and discusses various scenarios alternative to the homogeneous supersolid phase, such as superfluidity induced by extended defects of the crystalline structure which include grain boundaries, dislocations, anisotropic stresses, etc. Can a metastable superfluid "glassy" phase exist, and can it be relevant to some of the experimental observations ? One of the most interesting and unsolved fundamental questions is what interatomic potentials, given the freedom to design one, can support an ideal supersolid phase in continuous space, and can they be found in Nature.Comment: Perspective to appear in Advances in Physics, 25 pages, 7 figure

Metropolis Methods for Quantum Monte Carlo Simulations

Since its first description fifty years ago, the Metropolis Monte Carlo method has been used in a variety of different ways for the simulation of continuum quantum many-body systems. This paper will consider some of the generalizations of the Metropolis algorithm employed in quantum Monte Carlo: Variational Monte Carlo, dynamical methods for projector monte carlo ({\it i.e.} diffusion Monte Carlo with rejection), multilevel sampling in path integral Monte Carlo, the sampling of permutations, cluster methods for lattice models, the penalty method for coupled electron-ionic systems and the Bayesian analysis of imaginary time correlation functions.Comment: Proceedings of "Monte Carlo Methods in the Physical Sciences" Celebrating the 50th Anniversary of the Metropolis Algorith

Correlations in Hot Dense Helium

Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4 g/cc becomes accessible to first-principles simulations and the changes in the structure of dense hot fluids can be investigated. The focus of this article are pair correlation functions between nuclei, between electrons, and between electrons and nuclei. The density and temperature dependence of these correlation functions is analyzed in order to describe the structure of the dense fluid helium at extreme conditions.Comment: accepted for publication in Journal of Physics