Mean-field Energy Research Articles

Non-equilibrium entropy and dynamics in a system with long-range interactions

We extend the core-halo approach of Levin et al (2014 Phys. Rep. 535, 1) for the violent relaxation of long-range interacting system with a waterbag initial condition, in the case of a widely studied Hamiltonian mean field model. The Gibbs entropy maximization principle is considered with the constraints of energy conservation and of coarse-grained Casimir invariants of the Vlasov equation. The core-halo distribution function depends only on the one-particle mean-field energy, as is expected from the Jeans theorem, and depends on a set of parameters which in our approach is completely determined without having to solve an envelope equation for the contour of the initial state, as required in the original approach. We also show that a different ansatz can be used for the core-halo distribution with similar results. This work also reveals a link between a parametric resonance causing the non-equilibrium phase transition in the model, a dynamical property, and a discontinuity of the (non-equilibrium) entropy of the system.

Stability of Soft Quasicrystals in a Coupled-Mode Swift-Hohenberg Model for Three-Component Systems

AbstractIn this article, we discuss the stability of soft quasicrystalline phases in a coupled-mode Swift-Hohenberg model for three-component systems, where the characteristic length scales are governed by the positive-definite gradient terms. Classic two-mode approximation method and direct numerical minimization are applied to the model. In the latter approach, we apply the projection method to deal with the potentially quasiperiodic ground states. A variable cell method of optimizing the shape and size of higher-dimensional periodic cell is developed to minimize the free energy with respect to the order parameters. Based on the developed numerical methods, we rediscover decagonal and dodecagonal quasicrystalline phases, and find diverse periodic phases and complex modulated phases. Furthermore, phase diagrams are obtained in various phase spaces by comparing the free energies of different candidate structures. It does show not only the important roles of system parameters, but also the effect of optimizing computational domain. In particular, the optimization of computational cell allows us to capture the ground states and phase behavior with higher fidelity. We also make some discussions on our results and show the potential of applying our numerical methods to a larger class of mean-field free energy functionals.

Spin and charge density waves in the Lieb lattice

We study the mean-field phase diagram of the two-dimensional (2D) Hubbard model in the Lieb lattice allowing for spin and charge density waves. Previous studies of this diagram have shown that the mean-field magnetization surprisingly deviates from the value predicted by Lieb's theorem [1] as the on-site repulsive Coulomb interaction (U) becomes smaller [2]. Here, we show that in order for Lieb's theorem to be satisfied, a more complex mean-field approach should be followed in the case of bipartite lattices or other lattices whose unit cells contain more than two types of atoms. In the case of the Lieb lattice, we show that, by allowing the system to modulate the magnetization and charge density between sublattices, the difference in the absolute values of the magnetization of the sublattices, mLieb, at half-filling, saturates at the exact value 1/2 for any value of U, as predicted by Lieb. Additionally, Lieb's relation, mLieb=1/2, is verified approximately for large U, in the n∈[2/3,4/3] range. This range includes not only the ferromagnetic region of the phase diagram of the Lieb lattice (see Ref. [2]), but also the adjacent spiral regions. In fact, in this lattice, below or at half-filling, mLieb is simply the filling of the quasi-flat bands in the mean-field energy dispersion both for large and small U.

Two-state Bogoliubov theory of a molecular Bose gas

We present an analytic Bogoliubov description of a BEC of polar molecules trapped in a quasi-2D geometry and interacting via internal state-dependent dipole-dipole interactions. We derive the mean-field ground-state energy functional, and we derive analytic expressions for the dispersion relations, Bogoliubov amplitudes, and dynamic structure factors. This method can be applied to any homogeneous, two-component system with linear coupling, and direct, momentum-dependent interactions. The properties of the mean-field ground state, including polarization and stability, are investigated, and we identify three distinct instabilities: a density-wave rotonization that occurs when the gas is fully polarized, a spin-wave rotonization that occurs near zero polarization, and a mixed instability at intermediate fields. These instabilities are clarified by means of the real-space density-density correlation functions, which characterize the spontaneous fluctuations of the ground state, and the momentum-space structure factors, which characterize the response of the system to external perturbations. We find that the gas is susceptible to both density-wave and spin-wave response in the polarized limit but only a spin-wave response in the zero-polarization limit. These results are relevant for experiments with rigid rotor molecules such as RbCs, $\Lambda$-doublet molecules such as ThO that have an anomalously small zero-field splitting, and doublet-$\Sigma$ molecules such as SrF where two low-lying opposite-parity states can be tuned to zero splitting by an external magnetic field.

Mechanism of self-organization in point vortex system

A mechanism of the self-organization in an unbounded two-dimensional (2D) point vortex system is discussed. A kinetic equation for the system with positive and negative vortices is derived using the Klimontovich formalism. Similar to the Fokker–Planck collision term, the obtained collision term consists of a diffusion term and a drift term. It is revealed that the mechanism for the self-organization in the 2D point vortex system at negative absolute temperature is mainly provided by the drift term. Positive and negative vortices are driven toward opposite directions respectively by the drift term. As a result, well-known, two isolated clumps with positive and negative vortices, respectively, are formed as an equilibrium distribution. Regardless of the number of species of the vortices, either single- or double-sign, it is found that the collision term has following physically good properties: (i) when the system reaches a quasi-stationary state near the thermal equilibrium state with negative absolute temperature, the sign of dω/dψ is expected to be positive, where ω is the vorticity and ψ is the stream function. In this case, the diffusion term decreases the mean field energy, while the drift term increases it. As a whole, the total mean field energy is conserved. (ii) Similarly, the diffusion term increases the Boltzmann entropy, while the drift term decreases it. As a whole, the total entropy production rate is positive or zero (H theorem), which ensures that the system relaxes to the global thermal equilibrium state characterized by the zero entropy production.

Mean-field yrast spectrum and persistent currents in a two-component Bose gas with interaction asymmetry

We analyze the mean-field yrast spectrum of a two-component Bose gas in the ring geometry with arbitrary interaction asymmetry. Of particular interest is the possibility that the yrast spectrum develops local minima at which persistent superfluid flow can occur. By analyzing the mean-field energy functional, we show that local minima can be found at plane-wave states and arise when the system parameters satisfy certain inequalities. We then go on to show that these plane-wave states can be yrast states even when the yrast spectrum no longer exhibits a local minimum. Finally, we obtain conditions which establish when the plane-wave states cease to be yrast states. Specific examples illustrating the roles played by the various interaction asymmetries are presented.

Limit cycle oscillations and L/H transitions from two dimensional mean field momentum transport equations

The time evolution of one-dimensional in space mean field particle, energy, toroidal and parallel momentum transport equations are shown to admit limit cycle oscillations (LCOs) or dithering L/H transitions. The LCO is caused by the coupling of parallel and toroidal momentum transport equations but energy and particle transport is also impacted by the oscillations. It is shown that the observed radial profiles of the E × B and poloidal velocities near the separatrix can be understood from the two-dimensional momentum transport properties. Experimental data is used to evaluate the coefficients of a reduced transport model and to demonstrate that the model LCO solutions compare well with measurements of a dithering H-mode.

Momentum-resolved spectroscopy of a Fermi liquid.

We consider a recent momentum-resolved radio-frequency spectroscopy experiment, in which Fermi liquid properties of a strongly interacting atomic Fermi gas were studied. Here we show that by extending the Brueckner-Goldstone model, we can formulate a theory that goes beyond basic mean-field theories and that can be used for studying spectroscopies of dilute atomic gases in the strongly interacting regime. The model hosts well-defined quasiparticles and works across a wide range of temperatures and interaction strengths. The theory provides excellent qualitative agreement with the experiment. Comparing the predictions of the present theory with the mean-field Bardeen-Cooper-Schrieffer theory yields insights into the role of pair correlations, Tan's contact, and the Hartree mean-field energy shift.

Registered and Antiregistered Phase Separation of Mixed Amphiphilic Bilayers

We derive a mean-field free energy for the phase behavior of coupled bilayer leaflets, which is implicated in cellular processes and important to the design of artificial membranes. Our model accounts for amphiphile-level structural features, particularly hydrophobic mismatch, which promotes antiregistration, in competition with the direct transmidplane coupling usually studied, which promotes registration. We show that the phase diagram of coupled leaflets allows multiple metastable coexistences, and we illustrate the kinetic implications of this with a detailed study of a bilayer of equimolar overall composition. For approximate parameters estimated to apply to phospholipids, equilibrium coexistence is typically registered, but metastable antiregistered phases can be kinetically favored by hydrophobic mismatch. Thus, a bilayer in the spinodal region can require nucleation to equilibrate, in a novel manifestation of Ostwald’s rule of stages. Our results provide a framework for understanding disparate existing observations in the literature, elucidating a subtle competition of couplings and a key role for phase-transition kinetics in bilayer phase behavior.

Physics-Based Potentials for Coarse-Grained Modeling of Protein-DNA Interactions.

Physics-based potentials have been developed for the interactions between proteins and DNA for simulations with the UNRES + NARES-2P force field. The mean-field interactions between a protein and a DNA molecule can be divided into eight categories: (1) nonpolar side chain–DNA base, (2) polar uncharged side chain–DNA base, (3) charged side chain–DNA base, (4) peptide group–phosphate group, (5) peptide group–DNA base, (6) nonpolar side chain–phosphate group, (7) polar uncharged side chain–phosphate group, and (8) charged side chain–phosphate group. Umbrella-sampling molecular dynamics simulations in explicit TIP3P water using the AMBER force field were carried out to determine the potentials of mean force (PMF) for all 105 pairs of interacting components. Approximate analytical expressions for the mean-field interaction energy of each pair of the different kinds of interacting molecules were then fitted to the PMFs to obtain the parameters of the analytical expressions. These analytical expressions can reproduce satisfactorily the PMF curves corresponding to different orientations of the interacting molecules. The results suggest that the physics-based mean-field potentials of amino acid–nucleotide interactions presented here can be used in coarse-grained simulation of protein–DNA interactions.

Normal form expansions and thermal decay rates of Bose-Einstein condensates with short- and long-range interaction

The thermally induced coherent collapse of Bose-Einstein condensates at finite temperature is the dominant decay mechanism near the critical scattering length in condensates with at least partially attractive interaction. The collapse dynamics out of the ground state is mediated by a transition state whose properties determine the corresponding decay rate or lifetime of the condensate. In this paper, we perform normal form expansions of the ground and the transition state of condensates with short-range scattering interaction as well as with anisotropic and long-range dipolar interaction in a variational framework. This method allows one to determine the local properties of these states, i.e. their mean-field energy, their normal modes, the coupling between different modes, and the structure of the reaction channel to any desired order. We discuss the physical interpretation of the transition state as a certain density distribution of the atomic cloud and the behavior of the single normal form contributions in dependence on the s-wave scattering length. Moreover, we investigate the convergence of the local normal form when using extended Gaussian variational approaches, and present the condensate’s decay rate.

Theory of Registered and Antiregistered Phase Separation in Mixed Amphiphilic Bilayers

We derive a mean-field free energy for the phase behaviour of coupled bilayer leaflets, which is implicated in cellular processes and important to the design of artificial membranes. Our model accounts for amphiphile-level structural features, particularly hydrophobic mismatch, which promotes antiregistration (AR), in competition with the `direct' trans-midplane coupling usually studied, promoting registration (R). We show that the phase diagram of coupled leaflets allows multiple \textit{metastable} coexistences, then illustrate the kinetic implications with a detailed study of a bilayer of equimolar overall composition. For approximate parameters estimated to apply to phospholipids, equilibrium coexistence is typically registered, but metastable antiregistered phases can be kinetically favoured by hydrophobic mismatch. Thus a bilayer in the spinodal region can require nucleation to equilibrate, in a novel manifestation of Ostwald's `rule of stages'. Our results provide a framework for understanding disparate existing observations, elucidating a subtle competition of couplings, and a key role for phase transition kinetics in bilayer phase behaviour.

Explicit Formula of Energy-Conserving Fokker–Planck Type Collision Term for Single Species Point Vortex Systems with Weak Mean Flow

This paper derives a kinetic equation for a two-dimensional single species point vortex system. We consider a situation (different from the ones considered previously) of weak mean flow where the time scale of the macroscopic motion is longer than the decorrelation time so that the trajectory of the point vortices can be approximated by a straight line on the decorrelation time scale. This may be the case when the number N of point vortices is not too large. Using a kinetic theory based on the Klimontovich formalism, we derive a collision term consisting of a diffusion term and a drift term, whose structure is similar to the Fokker–Planck equation. The collision term exhibits several important properties: (a) it includes a nonlocal effect; (b) it conserves the mean field energy; (c) it satisfies the H theorem; (d) its effect vanishes in each local equilibrium region with the same temperature. When the system reaches a global equilibrium state, the collision term completely converges to zero all over the system. The theoretical prediction of the relaxation time of the system from the obtained kinetic equation is confirmed by direct numerical simulations of point vortices.

Calibration of the interaction energy between Bose and Fermi superfluids

In this letter we study the interaction energy in a mixture of Bose and Fermi superfluids realized in recent cold atom experiment. On the Bose-Einstein-condensate (BEC) side of a Feshbach resonance between fermionic atoms, this interaction energy can be directly related to the scattering length between a bosonic atom and a dimer composed of fermions. We calculate the atom-dimer scattering length from a three-body analysis with both a zero-range model and a separable model including the van der Waals length scale, and we find significant deviation from the result given by a mean-field approach. We also find that the multiple scattering between atom and dimer can account for such a deviation. Our results provide a calibration to the mean-field interaction energy, which can be verified by measuring the shift of collective oscillation frequency.

Beyond-mean-field calculations of collectivities of neutron-rich Fe and Cr isotopes

The rotational symmetry is broken in mean-field models. The symmetry breaking may lead to significant effects even on the ground states of nuclei. The recent observations of enhanced collectivities in neutron-rich Fe and Cr isotopes are challenging the current calculations of mean-field models. By performing angular-momentum projection on mean-field potential energy surface (PES), we can obtain an angular-momentum-conserved PES at each given spin. With the projected PES, we have investigated the collectivity of neutron-rich Fe and Cr isotopes. The calculations reproduce well the excitation energies and electric quadrupole transitions of the collective excited states of the isotopes, indicating the importance of the restoration of the rotational symmetry.

Accurate phase diagram of tetravalent DNA nanostars

We evaluate, by means of molecular dynamics simulations employing a realistic DNA coarse-grained model, the phase behaviour and the structural and dynamic properties of tetravalent DNA nanostars, i.e., nanoconstructs completely made of DNA. We find that, as the system is cooled down, tetramers undergo a gas–liquid phase separation in a region of concentrations which, if the difference in salt concentration is taken into account, is comparable with the recently measured experimental phase diagram [S. Biffi, R. Cerbino, F. Bomboi, E. M. Paraboschi, R. Asselta, F. Sciortino, and T. Bellini, Proc. Natl. Acad. Sci. U.S.A. 110, 15633 (2013)]. We also present a mean-field free energy for modelling the phase diagram based on the bonding contribution derived by Wertheim in his studies of associating liquids. Combined with mass-action law expressions appropriate for DNA binding and a numerically evaluated reference free energy, the resulting free energy qualitatively reproduces the numerical data. Finally, we report information on the nanostar structure, e.g., geometry and flexibility of the single tetramer and of the collective behaviour, providing a useful reference for future small angle scattering experiments, for all investigated temperatures and concentrations.

Shape evolution and shape coexistence in Pt isotopes: Comparing interacting boson model configuration mixing and Gogny mean-field energy surfaces

The evolution of the total energy surface and the nuclear shape in the isotopic chain $^{172-194}$Pt are studied in the framework of the interacting boson model, including configuration mixing. The results are compared with a self-consistent Hartree-Fock-Bogoliubov calculation using the Gogny-D1S interaction and a good agreement between both approaches shows up. The evolution of the deformation parameters points towards the presence of two different coexisting configurations in the region 176 $\leq$ A $\leq$ 186.

Microscopic description of octupole shape-phase transitions in light actinide and rare-earth nuclei

A systematic analysis of low-lying quadrupole and octupole collective states is presented, based on the microscopic energy density functional framework. By mapping the deformation constrained self-consistent axially symmetric mean-field energy surfaces onto the equivalent Hamiltonian of the $sdf$ interacting boson model (IBM), that is, onto the energy expectation value in the boson condensate state, the Hamiltonian parameters are determined. The study is based on the global relativistic energy density functional DD-PC1. The resulting IBM Hamiltonian is used to calculate excitation spectra and transition rates for the positive- and negative-parity collective states in four isotopic chains characteristic for two regions of octupole deformation and collectivity: Th, Ra, Sm and Ba. Consistent with the empirical trend, the microscopic calculation based on the systematics of $\beta_{2}$-$\beta_{3}$ energy maps, the resulting low-lying negative-parity bands and transition rates show evidence of a shape transition between stable octupole deformation and octupole vibrations characteristic for $\beta_{3}$-soft potentials.

Mean-field and direct numerical simulations of magnetic flux concentrations from vertical field

Strongly stratified hydromagnetic turbulence has previously been found to produce magnetic flux concentrations if the domain is large enough compared with the size of turbulent eddies. Mean-field simulations (MFS) using parameterizations of the Reynolds and Maxwell stresses show a negative effective magnetic pressure instability and have been able to reproduce many aspects of direct numerical simulations (DNS) regarding the growth rate of this large-scale instability, shape of the resulting magnetic structures, and their height as a function of magnetic field strength. Unlike the case of an imposed horizontal field, for a vertical one, magnetic flux concentrations of equipartition strength with the turbulence can be reached. This results in magnetic spots that are reminiscent of sunspots. Here we want to find out under what conditions magnetic flux concentrations with vertical field occur and what their internal structure is. We use a combination of MFS, DNS, and implicit large-eddy simulations to characterize the resulting magnetic flux concentrations in forced isothermal turbulence with an imposed vertical magnetic field. We confirm earlier results that in the kinematic stage of the large-scale instability the horizontal wavelength of structures is about 10 times the density scale height. At later times, even larger structures are being produced in a fashion similar to inverse spectral transfer in helically driven turbulence. Using turbulence simulations, we find that magnetic flux concentrations occur for different values of the Mach number between 0.1 and 0.7. DNS and MFS show magnetic flux tubes with mean-field energies comparable to the turbulent kinetic energy. The resulting vertical magnetic flux tubes are being confined by downflows along the tubes and corresponding inflow from the sides, which keep the field concentrated.

Polarization corrections to single-particle energies studied within the energy-density-functional and quasiparticle random-phase approximation approaches

Background: Models based on using perturbative polarization corrections and mean-field blocking approximation give conflicting results for masses of odd nuclei.Purpose: We systematically investigate the polarization and mean-field models, implemented within self-consistent approaches that use identical interactions and model spaces, to find reasons for the conflicts between them.Methods: For density-dependent interactions and with pairing correlations included, we derive and study links between the mean-field and polarization results obtained for energies of odd nuclei. We also identify and discuss differences between the polarization-correction and full particle-vibration-coupling (PVC) models. Numerical calculations are performed for the mean-field ground-state properties of deformed odd nuclei and then compared to the polarization corrections determined using the approach that conserves spherical symmetry.Results: We have identified and numerically evaluated self-interaction (SI) energies that are at the origin of different results obtained within the mean-field and polarization-correction approaches.Conclusions: Mean-field energies of odd nuclei are polluted by the SI energies, and this makes them different from those obtained using polarization-correction methods. A comparison of both approaches allows for the identification and determination of the SI terms, which then can be calculated and removed from the mean-field results, giving the self-interaction-free energies. The simplest deformed mean-field approach that does not break parity symmetry is unable to reproduce full PVC effects.