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Journal ArticleDOI

Path integrals in the theory of condensed helium

01 Apr 1995-Reviews of Modern Physics (American Physical Society)-Vol. 67, Iss: 2, pp 279-355
TL;DR: In this paper, the authors introduce a picture of a boson superfluid and show how superfluidity and Bose condensation manifest themselves, showing the excellent agreement between simulations and experimental measurements on liquid and solid helium for such quantities as pair correlations, the superfluid density, the energy, and the momentum distribution.
Abstract: One of Feynman's early applications of path integrals was to superfluid $^{4}\mathrm{He}$. He showed that the thermodynamic properties of Bose systems are exactly equivalent to those of a peculiar type of interacting classical "ring polymer." Using this mapping, one can generalize Monte Carlo simulation techniques commonly used for classical systems to simulate boson systems. In this review, the author introduces this picture of a boson superfluid and shows how superfluidity and Bose condensation manifest themselves. He shows the excellent agreement between simulations and experimental measurements on liquid and solid helium for such quantities as pair correlations, the superfluid density, the energy, and the momentum distribution. Major aspects of computational techniques developed for a boson superfluid are discussed: the construction of more accurate approximate density matrices to reduce the number of points on the path integral, sampling techniques to move through the space of exchanges and paths quickly, and the construction of estimators for various properties such as the energy, the momentum distribution, the superfluid density, and the exchange frequency in a quantum crystal. Finally the path-integral Monte Carlo method is compared to other quantum Monte Carlo methods.
Citations
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Journal ArticleDOI
TL;DR: In this article, a review of recent experimental and theoretical progress concerning many-body phenomena in dilute, ultracold gases is presented, focusing on effects beyond standard weakcoupling descriptions, such as the Mott-Hubbard transition in optical lattices, strongly interacting gases in one and two dimensions, or lowest-Landau-level physics in quasi-two-dimensional gases in fast rotation.
Abstract: This paper reviews recent experimental and theoretical progress concerning many-body phenomena in dilute, ultracold gases. It focuses on effects beyond standard weak-coupling descriptions, such as the Mott-Hubbard transition in optical lattices, strongly interacting gases in one and two dimensions, or lowest-Landau-level physics in quasi-two-dimensional gases in fast rotation. Strong correlations in fermionic gases are discussed in optical lattices or near-Feshbach resonances in the BCS-BEC crossover.

6,601 citations

Journal ArticleDOI
TL;DR: The most recent developments, since version 9 was released in April 2006, of the Amber and AmberTools MD software packages are outlined, referred to here as simply the Amber package.
Abstract: Molecular dynamics (MD) allows the study of biological and chemical systems at the atomistic level on timescales from femtoseconds to milliseconds. It complements experiment while also offering a way to follow processes difficult to discern with experimental techniques. Numerous software packages exist for conducting MD simulations of which one of the widest used is termed Amber. Here, we outline the most recent developments, since version 9 was released in April 2006, of the Amber and AmberTools MD software packages, referred to here as simply the Amber package. The latest release represents six years of continued development, since version 9, by multiple research groups and the culmination of over 33 years of work beginning with the first version in 1979. The latest release of the Amber package, version 12 released in April 2012, includes a substantial number of important developments in both the scientific and computer science arenas. We present here a condensed vision of what Amber currently supports and where things are likely to head over the coming years. Figure 1 shows the performance in ns/day of the Amber package version 12 on a single-core AMD FX-8120 8-Core 3.6GHz CPU, the Cray XT5 system, and a single GPU GTX680. © 2012 John Wiley & Sons, Ltd.

1,734 citations

Journal ArticleDOI
TL;DR: In this paper, a review of the experimental methods for the production of free nanoclusters is presented, along with theoretical and simulation issues, always discussed in close connection with the experimental results.
Abstract: The structural properties of free nanoclusters are reviewed. Special attention is paid to the interplay of energetic, thermodynamic, and kinetic factors in the explanation of cluster structures that are actually observed in experiments. The review starts with a brief summary of the experimental methods for the production of free nanoclusters and then considers theoretical and simulation issues, always discussed in close connection with the experimental results. The energetic properties are treated first, along with methods for modeling elementary constituent interactions and for global optimization on the cluster potential-energy surface. After that, a section on cluster thermodynamics follows. The discussion includes the analysis of solid-solid structural transitions and of melting, with its size dependence. The last section is devoted to the growth kinetics of free nanoclusters and treats the growth of isolated clusters and their coalescence. Several specific systems are analyzed.

1,563 citations

Journal ArticleDOI
TL;DR: In this paper, a review of recent theoretical and experimental advances in the fundamental understanding and active control of quantum fluids of light in nonlinear optical systems is presented, from the superfluid flow around a defect at low speeds to the appearance of a Mach-Cherenkov cone in a supersonic flow, to the hydrodynamic formation of topological excitations such as quantized vortices and dark solitons at the surface of large impenetrable obstacles.
Abstract: This article reviews recent theoretical and experimental advances in the fundamental understanding and active control of quantum fluids of light in nonlinear optical systems. In the presence of effective photon-photon interactions induced by the optical nonlinearity of the medium, a many-photon system can behave collectively as a quantum fluid with a number of novel features stemming from its intrinsically nonequilibrium nature. A rich variety of recently observed photon hydrodynamical effects is presented, from the superfluid flow around a defect at low speeds, to the appearance of a Mach-Cherenkov cone in a supersonic flow, to the hydrodynamic formation of topological excitations such as quantized vortices and dark solitons at the surface of large impenetrable obstacles. While the review is mostly focused on a specific class of semiconductor systems that have been extensively studied in recent years (planar semiconductor microcavities in the strong light-matter coupling regime having cavity polaritons as elementary excitations), the very concept of quantum fluids of light applies to a broad spectrum of systems, ranging from bulk nonlinear crystals, to atomic clouds embedded in optical fibers and cavities, to photonic crystal cavities, to superconducting quantum circuits based on Josephson junctions. The conclusive part of the article is devoted to a review of the future perspectives in the direction of strongly correlated photon gases and of artificial gauge fields for photons. In particular, several mechanisms to obtain efficient photon blockade are presented, together with their application to the generation of novel quantum phases.

1,469 citations

Journal ArticleDOI
TL;DR: It is shown that the acceptance ratio method and thermodynamic integration are natural generalizations of importance sampling, which is most familiar to statistical audiences.
Abstract: Computing (ratios of) normalizing constants of probability models is a fundamental computational problem for many statistical and scientific studies. Monte Carlo simulation is an effective technique, es- pecially with complex and high-dimensional models. This paper aims to bring to the attention of general statistical audiences of some effective methods originating from theoretical physics and at the same time to ex- plore these methods from a more statistical perspective, through estab- lishing theoretical connections and illustrating their uses with statistical problems. We show that the acceptance ratio method and thermodynamic integration are natural generalizations of importance sampling, which is most familiar to statistical audiences. The former generalizes importance sampling through the use of a single "bridge" density and is thus a case of bridge sampling in the sense of Meng and Wong. Thermodynamic integration, which is also known in the numerical analysis literature as Ogata's method for high-dimensional integration, corresponds to the use of infinitely many and continuously connected bridges (and thus a "path"). Our path sampling formulation offers more flexibility and thus potential efficiency to thermodynamic integration, and the search of op- timal paths turns out to have close connections with the Jeffreys prior density and the Rao and Hellinger distances between two densities. We provide an informative theoretical example as well as two empirical ex- amples (involving 17- to 70-dimensional integrations) to illustrate the potential and implementation of path sampling. We also discuss some open problems.

1,035 citations

References
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Journal ArticleDOI
TL;DR: In this article, a modified Monte Carlo integration over configuration space is used to investigate the properties of a two-dimensional rigid-sphere system with a set of interacting individual molecules, and the results are compared to free volume equations of state and a four-term virial coefficient expansion.
Abstract: A general method, suitable for fast computing machines, for investigating such properties as equations of state for substances consisting of interacting individual molecules is described. The method consists of a modified Monte Carlo integration over configuration space. Results for the two‐dimensional rigid‐sphere system have been obtained on the Los Alamos MANIAC and are presented here. These results are compared to the free volume equation of state and to a four‐term virial coefficient expansion.

35,161 citations

Journal ArticleDOI
TL;DR: In this article, the authors compared the canonical distribution in both momentum and coordinate space with three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 77, 63 (1983); and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983).
Abstract: Three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 48, 1818 (1982)], and Evans and Morriss [Chem. Phys. 77, 63 (1983)]; and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983)] are examined analytically via calculating the equilibrium distribution functions and comparing them with that of the canonical ensemble. Except for effects due to momentum and angular momentum conservation, method (1) yields the rigorous canonical distribution in both momentum and coordinate space. Method (2) can be made rigorous in coordinate space, and can be derived from method (1) by imposing a specific constraint. Method (3) is not rigorous and gives a deviation of order N−1/2 from the canonical distribution (N the number of particles). The results for the constant temperature–constant pressure ensemble are similar to the canonical ensemble case.

13,921 citations

Journal ArticleDOI
TL;DR: In this article, a unified scheme combining molecular dynamics and density-functional theory is presented, which makes possible the simulation of both covalently bonded and metallic systems and permits the application of density functional theory to much larger systems than previously feasible.
Abstract: We present a unified scheme that, by combining molecular dynamics and density-functional theory, profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential approximation, thereby making possible the simulation of both covalently bonded and metallic systems. In addition it permits the application of density-functional theory to much larger systems than previously feasible. The new technique is demonstrated by the calculation of some static and dynamic properties of crystalline silicon within a self-consistent pseudopotential framework.

8,852 citations

Journal ArticleDOI
TL;DR: In this paper, the authors describe the possibility of simulating physics in the classical approximation, a thing which is usually described by local differential equations, and the possibility that there is to be an exact simulation, that the computer will do exactly the same as nature.
Abstract: This chapter describes the possibility of simulating physics in the classical approximation, a thing which is usually described by local differential equations. But the physical world is quantum mechanical, and therefore the proper problem is the simulation of quantum physics. A computer which will give the same probabilities as the quantum system does. The present theory of physics allows space to go down into infinitesimal distances, wavelengths to get infinitely great, terms to be summed in infinite order, and so forth; and therefore, if this proposition is right, physical law is wrong. Quantum theory and quantizing is a very specific type of theory. The chapter talks about the possibility that there is to be an exact simulation, that the computer will do exactly the same as nature. There are interesting philosophical questions about reasoning, and relationship, observation, and measurement and so on, which computers have stimulated people to think about anew, with new types of thinking.

7,202 citations

Journal ArticleDOI
TL;DR: In this paper, the necessary coordination of the motions of different parts of a polymer molecule is made the basis of a theory of the linear viscoelastic properties of dilute solutions of coiling polymers.
Abstract: The necessary coordination of the motions of different parts of a polymer molecule is made the basis of a theory of the linear viscoelastic properties of dilute solutions of coiling polymers. This is accomplished by use of the concept of the submolecule, a portion of polymer chain long enough for the separation of its ends to approximate a Gaussian probability distribution. The configuration of a submolecule is specified in terms of the vector which corresponds to its end‐to‐end separation. The configuration of a molecule which contains N submolecules is described by the corresponding set of N vectors. The action of a velocity gradient disturbs the distribution of configurations of the polymer molecules away from its equilibrium form, storing free energy in the system. The coordinated thermal motions of the segments cause the configurations to drift toward their equilibrium distribution. The coordination is taken into account by the mathematical requirement that motions of the atom which joins two submolecules change the configurations of both submolecules. By means of an orthogonal transformation of coordinates, the coordination of all the motions of the parts of a molecule is resolved into a series of modes. Each mode has a characteristic relaxation time. The theory produces equations by means of which the relaxation times, the components of the complex viscosity, and the components of the complex rigidity can be calculated from the steady flowviscosities of the solution and the solvent, the molecular weight and concentration of the polymer, and the absolute temperature. Limitations of the theory may arise from the exclusion from consideration of (1) very rapid relaxation processes involving segments shorter than the submolecule and (2) the obstruction of the motion of a segment by other segments with which it happens to be in contact. Another possible cause of disagreement between the theory and experimental data is the polydispersity of any actual polymer; this factor is important because the calculated relaxation times increase rapidly with increasing molecular weight.

3,456 citations