Mean-field Treatment Research Articles

Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics

Modeling the kinetics of surface catalyzed reactions is essential for the design of reactors and chemical processes. The majority of microkinetic models employ mean-field approximations, which lead to an approximate description of catalytic kinetics by assuming spatially uncorrelated adsorbates. On the other hand, kinetic Monte Carlo (KMC) methods provide a discrete-space continuous-time stochastic formulation that enables an accurate treatment of spatial correlations in the adlayer, but at a significant computation cost. In this work, we use the so-called cluster mean-field approach to develop higher order approximations that systematically increase the accuracy of kinetic models by treating spatial correlations at a progressively higher level of detail. We further demonstrate our approach on a reduced model for NO oxidation incorporating first nearest-neighbor lateral interactions and construct a sequence of approximations of increasingly higher accuracy, which we compare with KMC and mean-field. The latter is found to perform rather poorly, overestimating the turnover frequency by several orders of magnitude for this system. On the other hand, our approximations, while more computationally intense than the traditional mean-field treatment, still achieve tremendous computational savings compared to KMC simulations, thereby opening the way for employing them in multiscale modeling frameworks.

Multiband superconductivity in BiS2-based layered compounds

A mean-field treatment is presented of a square lattice two-orbital-model for taking into account intra- and inter-orbital superconductivity. A rich phase diagram involving both types of superconductivity is presented as a function of the ratio between the couplings of electrons in the same and different orbitals () and electron doping x. With the help of a quantity we call orbital-mixing ratio, denoted as , the phase diagram is analyzed using a simple and intuitive picture based on how varies as electron doping increases. The predictive power of suggests that it could be a useful tool in qualitatively (or even semi-quantitatively) analyzing multiband superconductivity in BCS-like superconductors.

Mott Transition in a Metallic Liquid: Gutzwiller Molecular Dynamics Simulations.

We present a formulation of quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. Our new scheme enables the study of the dynamical behavior of atoms and molecules with strong electron interactions. The Gutzwiller approach goes beyond the conventional mean-field treatment of the intra-atomic electron repulsion and captures crucial correlation effects such as band narrowing and electron localization. We use Gutzwiller quantum molecular dynamics to investigate the Mott transition in the liquid phase of a single-band metal and uncover intriguing structural and transport properties of the atoms.

Cryogenic system for X-ray Compton scattering measurements of superfluid helium below 2 K

A cryostat was constructed for high-resolution X-ray Compton scattering measurements at temperature down to 1.7K, in order to investigate superfluid helium-4. Compton profiles of helium were measured using synchrotron X-rays for gas and liquid phases, respectively. In the measurement of the liquid phase, we succeeded in measuring the Compton profile of the superfluid helium at 1.7K. Comparison of the results with theoretical calculation reveals importance of many-body effects beyond the mean-field treatment of electron systems.

A diabatization protocol that includes spin-orbit coupling.

A diabatization protocol that combines the recently developed model space diabatization scheme and a mean-field treatment for spin-orbit coupling is presented. The protocol is highly efficient and easy to use. Its robustness is demonstrated in the calculations of the diabatic spin-orbit matrix elements of PH3+, AsH3+, and SbH3+. It captures subtle geometry-dependence of the spin-orbit couplings and provides wave function information to explain the origin of the dependence.

Scrutinizing Electro-Osmosis and Surface Conductivity with Molecular Dynamics

We present a simulation and modeling study of electro-osmotic flow of an aqueous cesium chloride solution confined in a charged amorphous silica slot. Contrasting traditional models of the electric double layer, molecular dynamics simulations indicate that there is no stagnant layer, no Stern layer conduction, and no outer Helmholtz layer. The description of the interface requires two considerations. First, a distinction has to be made between free and surface-bonded ions. The latter do not form a physical layer but rather a set of ion–surface contact pairs. Second, the mobility of the free ions is reduced relative to their bulk value. This hydrodynamic effect needs to be included. These two concepts, coupled to simple macroscopic equations, are sufficient to describe surface conductivity and electro-osmotic flow in the frame of classical mean-field treatment. We show that surface conduction is negative at high concentration, and the Bikerman formula is only valid at low concentration.

Density-functional calculations of transport properties in the nondegenerate limit and the role of electron-electron scattering.

We compute electrical and thermal conductivities of hydrogen plasmas in the nondegenerate regime using Kohn-Sham density functional theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal conductivity, the mean-field treatment of the electron-electron (e-e) interaction therein is insufficient to reproduce the weak-coupling limit obtained by plasma kinetic theories. An explicit e-e scattering correction to the DFT is posited by appealing to Matthiessen's Rule and the results of our computations of conductivities with the quantum Lenard-Balescu (QLB) equation. Further motivation of our correction is provided by an argument arising from the Zubarev quantum kinetic theory approach. Significant emphasis is placed on our efforts to produce properly converged results for plasma transport using Kohn-Sham DFT, so that an accurate assessment of the importance and efficacy of our e-e scattering corrections to the thermal conductivity can be made.

Helicity coherence in binary neutron star mergers and nonlinear feedback

Neutrino flavor conversion studies based on astrophysical environments usually implement neutrino mixings, neutrino interactions with matter and neutrino self-interactions. In anisotropic media, the most general mean-field treatment includes neutrino mass contributions as well, that introduce a coupling between neutrinos and antineutrinos termed helicity or spin coherence. We discuss resonance conditions for helicity coherence for Dirac and Majorana neutrinos. We explore the role of these mean-field contributions on flavor evolution in the context of a binary neutron star merger remnant. We find that resonance conditions can be satisfied in neutron star merger scenarios while adiabaticity is not sufficient for efficient flavor conversion. We analyse our numerical findings by discussing general conditions to have multiple MSW-like resonances, in presence of non-linear feedback, in astrophysical environments.

Incommensurate quantum-size oscillations in acene-based molecular wires—Effects of quantum fluctuations

Molecular wires of the acene-family can be viewed as a physical realization of a two-rung ladder Hamiltonian. For acene-ladders, closed-shell ab initio calculations and elementary zone-folding arguments predict incommensurate gap oscillations as a function of the number of repetitive ring units, NR, exhibiting a period of about ten rings. Results employing open-shell calculations and a mean-field treatment of interactions suggest anti-ferromagnetic correlations that could potentially open a large gap and wash out the gap oscillations. Within the framework of a Hubbard model with repulsive on-site interaction, U, we employ a Hartree-Fock analysis and the density matrix renormalization group to investigate the interplay of gap oscillations and interactions. We confirm the persistence of incommensurate oscillations in acene-type ladder systems for a significant fraction of parameter space spanned by U and NR.

Nuclear magnetic resonance study of the magnetic-field-induced ordered phase in theNiCl2−4SC(NH2)2compound

Nuclear magnetic resonance (NMR) study of the high magnetic field (H) part of the Bose-Einstein condensed (BEC) phase of the quasi-onedimensional (quasi-1D) antiferromagnetic quantum spin-chain compound NiCl2-4SC(NH2)2 (DTN) was performed. We precisely determined the phase boundary, Tc(H), down to 40 mK; the critical boson density, n_c(Tc); and the absolute value of the BEC order parameter S_perp at very low temperature (T = 0.12 K). All results are accurately reproduced by numerical quantum Monte Carlo simulations of a realistic three-dimensional (3D) model Hamiltonian. Approximate analytical predictions based on the 1D Tomonaga-Luttinger liquid description are found to be precise for Tc(H), but less so for S_perp(H), which is more sensitive to the strength of 3D couplings, in particular close to the critical field. A mean-field treatment, based on the Hartree-Fock-Popov description, is found to be valid only up to n_c = 4% (T < 0.3 K), while for higher n_c boson interactions appear to modify the density of states.

Phenomenological approach to a hyperkagome spin liquid: Emergent gauge fields and spinons

A number of experiments on the hyperkagome iridate, Na$_4$Ir$_3$O$_8$, suggest existence of a gapless quantum spin liquid state at low temperature. Circumventing the slave particle approach commonly used in theoretical analyses of frustrated magnets, we provide a more intuitive, albeit more phenomenological, construction of a quantum spin liquid state for the hyperkagome Heisenberg model. An effective monomer-dimer model on the hyperkagome lattice is proposed a la Hao and Tchernyshyov's approach cultivated from the Husimi cactus model. Employing an arrow representation for the monomer-dimer model, we obtain a compact $U(1)$ gauge theory with a finite density of Fermionic spinons on the hyperoctagon lattice. The resulting theory and its mean field treatments lead to remarkable agreement with previous slave-particle construction of a quantum spin liquid state on the hyperkagome lattice. Our results offer novel insights on theoretical understanding of the emergence of spinon Fermi surfaces and useful predictions for future experiments.

Realization of the Haldane-Kane-Mele Model in a System of Localized Spins.

We study a spin Hamiltonian for spin-orbit-coupled ferromagnets on the honeycomb lattice. At sufficiently low temperatures supporting the ordered phase, the effective Hamiltonian for magnons, the quanta of spin-wave excitations, is shown to be equivalent to the Haldane model for electrons, which indicates the nontrivial topology of the band and the existence of the associated edge state. At high temperatures comparable to the ferromagnetic-exchange strength, we take the Schwinger-boson representation of spins, in which the mean-field spinon band forms a bosonic counterpart of the Kane-Mele model. The nontrivial geometry of the spinon band can be inferred by detecting the spin Nernst effect. A feasible experimental realization of the spin Hamiltonian is proposed.

Dual QCD, confinement potential and thermal effects

Based on the topological structure of non-Abelian gauge theories, a dual QCD gauge formulation has been developed in terms of magnetic symmetry, which manifests the topological structure of the symmetry group in a non-trivial way. The dynamical configuration of the resulting dual QCD vacuum and its flux tube configuration have been investigated for analyzing the non-perturbative features of QCD. Utilizing the dual QCD Lagrangian in the dynamically broken phase of magnetic symmetry and applying Zwanziger formalism, the non-perturbative gluon propagator has been derived and used to extract the quark confining potential for both quenched and full QCD. The quenched confining mechanism is responsible for linear confinement and points towards the permanent confinement of the colored quarks inside the hadrons. In full QCD due to light-quark polarization the quark-antiquark potential automatically screens signaling the instability in the flux tube at large inter-quark distances and such screening increases with the increase of infrared cutoff. Using the partition function approach alongwith the mean-field treatment for the QCD monopole field the thermal response of the QCD vacuum has been analyzed by deriving the finite-temperature form of quark confining potential. A continuous vanishing of the associated string tension has been observed in the vicinity of critical temperature, which, in turn, leads to the restoration of magnetic symmetry in the domain of high temperatures and signals the onset of second-order deconfinement phase transition.

Budding transition of asymmetric two-component lipid domains.

We propose a model that accounts for the budding transition of asymmetric two-component lipid domains, where the two monolayers (leaflets) have different average compositions controlled by independent chemical potentials. Assuming a coupling between the local curvature and local lipid composition in each of the leaflets, we discuss the morphology and thermodynamic behavior of asymmetric lipid domains. The membrane free-energy contains three contributions: the bending energy, the line tension, and a Landau free-energy for a lateral phase separation. Within a mean-field treatment, we obtain various phase diagrams containing fully budded, dimpled, and flat states as a function of the two leaflet compositions. The global phase behavior is analyzed, and depending on system parameters, the phase diagrams include one-phase, two-phase, and three-phase regions. In particular, we predict various phase coexistence regions between different morphologies of domains, which may be observed in multicomponent membranes or vesicles.

Cluster mean-field signature of entanglement entropy in bosonic superfluid-insulator transitions

Entanglement entropy (EE), a fundamental conception in quantum information for characterizing entanglement, has been extensively employed to explore quantum phase transitions (QPTs). Although the conventional single-site mean-field (MF) approach successfully predicts the emergence of QPTs, it fails to include any entanglement. Here, for the first time, in the framework of a cluster MF treatment, we extract the signature of EE in the bosonic superfluid-insulator transitions. We consider a trimerized Kagome lattice of interacting bosons, in which each trimer is treated as a cluster, and implement the cluster MF treatment by decoupling all inter-trimer hopping. In addition to superfluid and integer insulator phases, we find that fractional insulator phases appear when the tunneling is dominated by the intra-trimer part. To quantify the residual bipartite entanglement in a cluster, we calculate the second-order Renyi entropy, which can be experimentally measured by quantum interference of many-body twins. The second-order Renyi entropy itself is continuous everywhere, however, the continuousness of its first-order derivative breaks down at the phase boundary. This means that the bosonic superfluid-insulator transitions can still be efficiently captured by the residual entanglement in our cluster MF treatment. Besides to the bosonic superfluid-insulator transitions, our cluster MF treatment may also be used to capture the signature of EE for other QPTs in quantum superlattice models.

Electron–phonon dissipation in quantum nanodevices

Microscopic modelling of electronic-phase coherence versus energy dissipation plays a crucial role in the design and optimization of new-generation electronic quantum nanodevices, like quantum-cascade light sources and quantum logic gates; in this context, a variety of simulation strategies have been proposed and employed. The aim of this article is to discuss virtues versus intrinsic limitations of non-Markovian density-matrix approaches. More specifically, we shall show that the usual mean-field treatment employed to derive quantum-kinetic equations may lead to highly unphysical results, like negative distribution functions and non-dissipative carrier---optical phonon couplings. By means of a simple two-level model, we shall show that such limitations are expected to be particularly severe in zero-dimensional electronic systems--like quantum-dot nanostructures, potential constituents of quantum-computation devices--coupled to dispersionless phonon modes. Such a behaviour is in striking contrast with the case of Markovian treatments, where a proper combination of adiabatic limit and mean-field approximation guarantees a physically acceptable solution.

Phase transitions and optimal transport in stochastic roundabout traffic.

We study traffic in a roundabout model, where the dynamics along the interior lane of the roundabout are described by the totally asymmetric simple exclusion process (TASEP). Vehicles can enter the interior lane or exit from it via S intersecting streets with given rates, and locally modified dynamics at the junctions take into account that collisions of entering vehicles with vehicles approaching the entrance point from the interior lane should be avoided. A route matrix specifies the probabilities for vehicles to arrive from and to exit to certain intersecting streets. By subdividing the interior lane into segments between consecutive intersecting streets with effective entrance and exit rates, a classification of the stationary roundabout traffic in terms of TASEP multiphases is given, where each segment can be in either the low-density, high-density, or maximum current TASEP phase. A general methodology is developed, which allows one to calculate the multiphases and optimal throughput conditions based on a mean-field treatment. Explicit analytical results from this treatment are derived for equivalent interesting streets. The results are shown to be in good agreement with kinetic Monte Carlo simulations.

Photonic currents in driven and dissipative resonator lattices

Arrays of coupled photonic cavities driven by external lasers represent a highly controllable setup to explore photonic transport. In this paper we address (quasi)-steady states of this system that exhibit photonic currents introduced by engineering driving and dissipation. We investigate two approaches: in the first one, photonic currents arise as a consequence of a phase difference of applied lasers and in the second one, photons are injected locally and currents develop as they redistribute over the lattice. Effects of interactions are taken into account within a mean-field framework. In the first approach, we find that the current exhibits a resonant behavior with respect to the driving frequency. Weak interactions shift the resonant frequency toward higher values, while in the strongly interacting regime in our mean-field treatment the effect stems from multiphotonic resonances of a single driven cavity. For the second approach, we show that the overall lattice current can be controlled by incorporating few cavities with stronger dissipation rates into the system. These cavities serve as sinks for photonic currents and their effect is maximal at the onset of quantum Zeno dynamics.

Proton pygmy resonances: Predictions for N = 20 isotones

We study theoretically the low-energy electric-dipole response of N=20 isotones. We present results from a quasiparticle random-phase approximation (QRPA) and a continuum random-phase approximation (CRPA), and we compare them with results for the mirror Z=20 nuclei. According to our analysis, enhanced E1 strength is expected energetically well below the giant dipole resonance in the proton-rich isotones. Large amounts of E1 strength in the asymmetric N=20 isotones are predicted, unlike their equally asymmetric Z=20 mirror nuclei, pointing unambiguously to the role of structural effects such as loose binding. A proton-skin oscillation could develop especially in 46Fe. The proper description of non localized threshold transitions and the nucleon effective mass in mean-field treatments may affect theoretical predictions. We call for systematic theoretical investigations to quantify the role bulk-matter properties, in anticipation of measurements of E1 transitions in proton-rich nuclei.

Linking Consumer Opinions with Reservation Prices in an Agent-Based Model of Innovation Diffusion

We extend a recently developed agent-based model of innovation diffusion by linking the opinions of potential consumers with their market behavior via the concept of reservation prices. Through a dynamic mechanism that takes into account social influence, the agents in our model can both increase or decrease their product appraisal. Considering complete graph network structures and using mean-field treatment we find that the model can exhibit a plethora of scenarios, observed empirically but not attainable within the classical Bass model. We also show the existence of a critical market price above which the innovation cannot diffuse.