NVU dynamics. III. Simulating molecules at constant potential energy

This is the final paper in a series that introduces geodesic molecular dynamics at constant potential energy. This dynamics is entitled NVU dynamics in analogy to standard energy-conserving Newtonian NVE dynamics. In the first two papers [Ingebrigtsen et al., J. Chem. Phys. 135, 104101 (2011); ibid, 104102 (2011)], a numerical algorithm for simulating geodesic motion of atomic systems was developed and tested against standard algorithms. The conclusion was that the NVU algorithm has the same desirable properties as the Verlet algorithm for Newtonian NVE dynamics, i.e., it is time-reversible and symplectic. Additionally, it was concluded that NVU dynamics becomes equivalent to NVE dynamics in the thermodynamic limit. In this paper, the NVU algorithm for atomic systems is extended to be able to simulate geodesic motion of molecules at constant potential energy. We derive an algorithm for simulating rigid bonds and test this algorithm on three different systems: an asymmetric dumbbell model, Lewis-Wahnstrom OTP, and rigid SPC/E water. The rigid bonds introduce additional constraints beyond that of constant potential energy for atomic systems. The rigid-bond NVU algorithm conserves potential energy, bond lengths, and step length for indefinitely long runs. The quantities probed in simulations give results identical to those of Nose-Hoover NVT dynamics. Since Nose-Hoover NVT dynamics is known to give results equivalent to those of NVE dynamics, the latter results show that NVU dynamics becomes equivalent to NVE dynamics in the thermodynamic limit also for molecular systems.Comment: 14 pages, 12 figure

Field-free two-direction alignment alternation of linear molecules by elliptic laser pulses

We show that a linear molecule subjected to a short specific elliptically polarized laser field yields postpulse revivals exhibiting alignment alternatively located along the orthogonal axis and the major axis of the ellipse. The effect is experimentally demonstrated by measuring the optical Kerr effect along two different axes. The conditions ensuring an optimal field-free alternation of high alignments along both directions are derived.Comment: 5 pages, 4 color figure

Soft Fermi Surfaces and Breakdown of Fermi Liquid Behavior

Electron-electron interactions can induce Fermi surface deformations which break the point-group symmetry of the lattice structure of the system. In the vicinity of such a "Pomeranchuk instability" the Fermi surface is easily deformed by anisotropic perturbations, and exhibits enhanced collective fluctuations. We show that critical Fermi surface fluctuations near a d-wave Pomeranchuk instability in two dimensions lead to large anisotropic decay rates for single-particle excitations, which destroy Fermi liquid behavior over the whole surface except at the Brillouin zone diagonal.Comment: 12 pages, 2 figures, revised version as publishe

Coefficient of Restitution for Viscoelastic Spheres: The Effect of Delayed Recovery

The coefficient of normal restitution of colliding viscoelastic spheres is computed as a function of the material properties and the impact velocity. From simple arguments it becomes clear that in a collision of purely repulsively interacting particles, the particles loose contact slightly before the distance of the centers of the spheres reaches the sum of the radii, that is, the particles recover their shape only after they lose contact with their collision partner. This effect was neglected in earlier calculations which leads erroneously to attractive forces and, thus, to an underestimation of the coefficient of restitution. As a result we find a novel dependence of the coefficient of restitution on the impact rate.Comment: 11 pages, 2 figure

A Hierarchically-Organized Phase Diagram near a Quantum Critical Point in URu2Si2

A comprehensive transport study, as a function of both temperature and magnetic field in continuous magnetic fields up to 45 T reveals that URu2Si2 possesses all the essential hallmarks of quantum criticality at temperatures above 5.5 K and fields around 38 T, but then collapses into multiple low temperature phases in a hierarchically-organized phase diagram as the temperature is reduced. Although certain generic features of the phase diagram are very similar to those in the cuprates and heavy fermion superconductors, the existence of multiple ordered hysteretic phases near the field-tuned quantum critical point is presently unique to URu2Si2. This finding suggests the existence of many competing order parameters separated by small energy difference in URu2Si2.Comment: 6 pages, twocolum texts, 3 coloured figure included, submitted to PR

From dot to ring: the role of friction on the deposition pattern of a drying colloidal suspension droplet

The deposition of particles on a substrate by drying a colloidal suspension droplet is at the core of applications ranging from traditional printing on paper to printable electronics or photovoltaic devices. The self-pinning induced by the accumulation of particles at the contact line plays an important role in the formation of the deposition. In this paper, we investigate both numerically and theoretically, the effect of friction between the particles and the substrate on the deposition pattern. Without friction, the contact line shows a stick-slip behaviour and a dot-like deposit is left after the droplet is evaporated. By increasing the friction force, we observe a transition from a dot-like to a ring-like deposit. We propose a theoretical model to predict the effective radius of the particle deposition as a function of the friction force. Our theoretical model predicts a critical friction force when the self-pinning happens and the effective radius of deposit increases with increasing friction force, confirmed by our simulation results. Our results can find implications for developing active control strategies for the deposition of drying droplets.Comment: 11 pages, 10 figure

Fermi-Surface Reconstruction in the Periodic Anderson Model

We study ground state properties of periodic Anderson model in a two-dimensional square lattice with variational Monte Carlo method. It is shown that there are two different types of quantum phase transition: a conventional antiferromagnetic transition and a Fermi-surface reconstruction which accompanies a change of topology of the Fermi surface. The former is induced by a simple back-folding of the Fermi surface while the latter is induced by localization of $f$ electrons. The mechanism of these transitions and the relation to the recent experiments on Fermi surface are discussed in detail.Comment: 8 pages, 7 figures, submitted to Journal of the Physical Society of Japa

Asymptotically Exact Solution for Superconductivity near Ferromagnetic Criticality

We analyze an asymptotically exact solution for the transition temperature of p-wave superconductivity near ferromagnetic criticality on the basis of the three-dimensional electron systems in which scattering processes are dominated by exchange interactions with small momentum transfers. Taking into account all Feynman diagrams in the gap equation, we show that vertex corrections neglected in the conventional Eliashberg's formalism enhance the dynamical retarded effect of the pairing interaction, and raise the superconducting transition temperature significantly, though they just give subleading corrections to properties of the normal state.Comment: 6 pages, 2 figures, published final versio

Solutions of the Klein-Gordon equation on manifolds with variable geometry including dimensional reduction

We develop the recent proposal to use dimensional reduction from the four-dimensional space-time D=(1+3) to the variant with a smaller number of space dimensions D=(1+d), d < 3, at sufficiently small distances to construct a renormalizable quantum field theory. We study the Klein-Gordon equation on a few toy examples ("educational toys") of a space-time with variable special geometry, including a transition to a dimensional reduction. The examples considered contain a combination of two regions with a simple geometry (two-dimensional cylindrical surfaces with different radii) connected by a transition region. The new technique of transforming the study of solutions of the Klein-Gordon problem on a space with variable geometry into solution of a one-dimensional stationary Schr\"odinger-type equation with potential generated by this variation is useful. We draw the following conclusions: (1) The signal related to the degree of freedom specific to the higher-dimensional part does not penetrate into the smaller-dimensional part because of an inertial force inevitably arising in the transition region (this is the centrifugal force in our models). (2) The specific spectrum of scalar excitations resembles the spectrum of the real particles; it reflects the geometry of the transition region and represents its "fingerprints". (3) The parity violation due to the asymmetric character of the construction of our models could be related to violation of the CP symmetry.Comment: laTeX file, 9 pages, 8 figures. Significant corrections in the title, abstract, text. Corrected formulas and figures. Added new references, amendments in English. Acceptred for publication in Theoretical and Mathematical Physics. To appear in vol. 167, may 201