Mean-field Energy Research Articles

Relation between fermionic and qubit mean fields in the electronic structure problem.

For quantum computing applications, the electronic Hamiltonian for the electronic structure problem needs to be unitarily transformed into a qubit form. We found that mean-field procedures on the original electronic Hamiltonian and on its transformed qubit counterpart can give different results. We establish conditions of when fermionic and qubit mean fields provide the same or different energies. In cases when the fermionic mean-field (Hartree-Fock) approach provides an accurate description (electronic correlation effects are small), the choice of molecular orbitals for the electron Hamiltonian representation becomes the determining factor in whether the qubit mean-field energy will be equal to or higher than that of the fermionic counterpart. In strongly correlated cases, the qubit mean-field approach has a higher chance to undergo symmetry breaking and lower its energy below the fermionic counterpart.

Numerical algorithms for solving self-consistent field theory reversely for block copolymer systems.

Besides dictating the equilibrium phase diagram, the rugged free-energy landscape of AB block copolymers gives rise to a multitude of non-equilibrium phenomena. Self-consistent field theory (SCFT) can be employed to calculate the mean-field free energy, , of a non-equilibrium unstable state that is characterized by a given spatial density distribution, , in the incompressible system. Such a free-energy functional is the basis of describing the structure formation by dynamic SCFT techniques or the identification of minimum free-energy paths via the string method. The crucial step consists in computing the external potential fields that generate the given density distribution in the corresponding system of non-interacting copolymers, i.e., the potential-to-density relation employed in equilibrium SCFT calculations has to be inverted (reverse SCFT calculation). We describe, generalize, and evaluate the computational efficiency of two different numerical algorithms for this reverse SCFT calculation-the Debye-function algorithm based on the structure factor and the field-theoretic umbrella-potential (FUP) algorithm. In contrast to the Debye-function algorithm, the FUP algorithm only yields the exact mean-field values of the given target densities in the limit of a strong umbrella potential, and we devise a two-step variant of the FUP algorithm that significantly mitigates this issue. For Gaussian copolymers, the Debye-function algorithm is more efficient for highly unstable states that are far away from the equilibrium, whereas the improved FUP algorithm outperforms the Debye-function algorithm closer to metastable states and is easily transferred to more complex molecular architectures.

Clusterization of weakly-interacting bosons in one dimension: an analytic study at zero temperature

We study a system of penetrable bosons on a line, focusing on the high-density/weak-interaction regime, where the ground state is, to a good approximation, a condensate. Under compression, the system clusterizes at zero temperature, i.e. particles gather together in separate, equally populated bunches. We compare predictions from the Gross–Pitaevskii (GP) equation with those of two distinct variational approximations of the single-particle state, written as either a sum of Gaussians or the square root of it. Not only the wave functions in the three theories are similar, but also the phase-transition density is the same for all. In particular, clusterization occurs together with the softening of roton excitations in GP theory. Compared to the latter theory, Gaussian variational theory has the advantage that the mean-field energy functional is written in (almost) closed form, which enables us to extract the phase-transition and high-density behaviors in fully analytic terms. We also compute the superfluid fraction of the clustered system, uncovering its exact behavior close, as well as very far away from, the transition.

Quantum Bose-Bose droplets at a dimensional crossover

We study a liquid quantum droplets in a mixture of two-component Bose-Einstein condensates under a variable confinement introduced along one or two spatial dimensions. Despite the atom-atom scattering has a three-dimensional character, discreetness of the available modes in the reduced dimension(s) strongly influences the zero-point energy -- the Lee-Huang-Yang term. In a weakly interaction limit, it is the leading correction to the mean-field energy at the crossover from three to two dimensions, or from three to one dimension. We analyze the properties of the droplets at the dimensional crossovers, and provide the demanding conditions for accessing quasi-low dimensions. We predict new kinds of droplets which are formed only due to the quantum fluctuations when the mean-field interaction vanishes. Our results pave the way for exploring new states of quantum matter, and are important for experiments with liquid quantum droplets in reduced dimensions.

Tension-Induced Nematic Phase Separation in Bidisperse Homopolymer Melts.

We use an analytical mean-field theory and all-atom molecular dynamics (MD) simulations to predict that external tension, together with the nematic coupling interactions, can drive phase separation of long chains from short ones in bidisperse homopolymer melts. The nematic coupling parameter α for polyethylene (PE) oligomers under applied tension is extracted from the MD simulations and used in the mean-field free energy to predict the phase boundary for bidisperse melts in which the longer chains are stretched by uniaxial tension. The predicted phase diagram is validated by direct MD simulations. We also show that extensional flow, and possibly even shear flow, may lead to nematic phase separation in molten PE oligomers, because the flow can impose a stronger tension on the longer chains than the short ones.

Convincing evidence for the Halperin-Lubensky-Ma effect at the N-SmA transition in alkyloxycyanobiphenyl binary mixtures via a high-resolution birefringence study.

We present new high-resolution experimental data for the temperature behavior of optical birefringence for a series of mixture of the liquid crystals octyloxycyanobiphenyl (8OCB) and nonyloxycyanobiphenyl (9OCB) by using a rotating analyzer technique. The birefringence data have been used to probe the temperature dependence of the nematic order parameter [Formula: see text]. We have then arrived at values for possible entropy discontinuities at the nematic-smectic A transition temperature [Formula: see text] from the detailed inspection of [Formula: see text] data in the immediate vicinity of [Formula: see text]. The 9OCB mole fraction dependence of the obtained reduced entropy discontinuities has been shown to be well fitted with a crossover function which is itself consistent with the mean-field free energy expression with a non-zero cubic term arising from the Halperin-Lubensky-Ma (HLM) coupling. The obtained results are in good accordance with existing results from adiabatic scanning calorimetry (ASC). Our birefringence results and determined entropy discontinuities (consistent with calorimetry results) are in striking contrast with the recent birefringence results of Barman et al. (Phase Transit. 91, 58 (2018) published online 16 Aug. 2017) claiming second-order nematic-to-smectic A transitions for all mixtures. In this paper we present a possible explanation for this discrepancy. We have also extracted the effective critical exponent values [Formula: see text] characterizing the critical fluctuations near the N-SmA transition for all compositions by using the fact that the temperature derivative of the order parameter [Formula: see text] near [Formula: see text] exhibits the same power-law divergence as the specific heat capacity. Measurable latent heat values were extracted from optical birefringence data for mole fractions of 9OCB where the [Formula: see text] values are as low as 0.2, which is substantially lower than the tricritical value [Formula: see text]. This is qualitatively different from what has been observed so far in other liquid-crystal systems. Together with ASC data, these pecuilarities of the 8OCB+9OCB system render further convincing evidence for the presence of the HLM coupling effect at the N-SmA transition phase transition line.

Three-dimensional droplets of swirling superfluids

A new method for the creation of 3D solitary topological modes, corresponding to vortical droplets of a two-component dilute superfluid, is presented. We use the recently introduced system of nonlinearly coupled Gross-Pitaevskii equations, which include contact attraction between the components, and quartic repulsion stemming from the Lee-Huang-Yang correction to the mean-field energy. Self-trapped vortex tori, carrying the topological charges m1=m2=1 or m1=m2=2 in their components, are constructed by means of numerical and approximate analytical methods. The analysis reveals stability regions for the vortex droplets (in broad and relatively narrow parameter regions for m1=m2=1 and m1=m2=2, respectively). The results provide the first example of stable 3D self-trapped states with the double vorticity, in any physical setting. The stable modes are shaped as flat-top ones, with the space between the inner hole, induced by the vorticity, and the outer boundary filled by a nearly constant density. On the other hand, all modes with hidden vorticity, i.e., topological charges of the two components m1=-m2=1, are unstable. The stability of the droplets with m1=m2=1 against splitting (which is the main scenario of possible instability) is explained by estimating analytically the energy of the split and un-split states. The predicted results may be implemented, exploiting dilute quantum droplets in mixtures of Bose-Einstein condensates.

Neutron-proton pairing correlations and deformation for N=Z nuclei in the pf shell within the deformed BCS and Hartree-Fock-Bogoliubov approach

We investigated neutron-proton pairing correlations effects on the shell evolution of ground-state energies by the deformation for $N=Z$ nuclei in $pf$ shell, such as $^{44}\mathrm{Ti}$, $^{48}\mathrm{Cr}$, $^{52}\mathrm{Fe}$, $^{64}\mathrm{Ge}$, $^{68}\mathrm{Se}$, $^{72}\mathrm{Kr}$, and $^{76}\mathrm{Sr}$. We started from a simple shell-filling model constructed by a deformed Woods-Saxon potential with ${\ensuremath{\beta}}_{2}$ deformation, and included pairing correlations in the residual interaction, which give rise to smearing of the Fermi surface revealing interesting evolution of the Fermi energy along the shell evolution. In this work, like-pairing and unlike-pairing correlations decomposed as isovector $T=1$ and isoscalar $T=0$ components are explicitly taken into account. Finally, we estimate ground-state energies comprising the mean-field energy, the pairing energy, and the self-energy due to the pairing correlations, in terms of the deformation. The enhanced $T=0$ pairing interaction supports oblate deformations for $^{72}\mathrm{Kr}$ and $^{68}\mathrm{Se}$, whose features are different from other $pf$-shell $N=Z$ nuclei considered in this work.

Self-Bound Quantum Droplets of Atomic Mixtures in Free Space.

Self-bound quantum droplets are a newly discovered phase in the context of ultracold atoms. In this Letter, we report their experimental realization following the original proposal by Petrov [Phys. Rev. Lett. 115, 155302 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.155302], using an attractive bosonic mixture. In this system, spherical droplets form due to the balance of competing attractive and repulsive forces, provided by the mean-field energy close to the collapse threshold and the first-order correction due to quantum fluctuations. Thanks to an optical levitating potential with negligible residual confinement, we observe self-bound droplets in free space, and we characterize the conditions for their formation as well as their size and composition. This work sets the stage for future studies on quantum droplets, from the measurement of their peculiar excitation spectrum to the exploration of their superfluid nature.

Tuning the Dipole-Dipole Interaction in a Quantum Gas with a Rotating Magnetic Field.

We demonstrate the tuning of the magnetic dipole-dipole interaction (DDI) within a dysprosium Bose-Einstein condensate by rapidly rotating the orientation of the atomic dipoles. The tunability of the dipolar mean-field energy manifests as a modified gas aspect ratio after time-of-flight expansion. We demonstrate that both the magnitude and the sign of the DDI can be tuned using this technique. In particular, we show that a magic rotation angle exists at which the mean-field DDI can be eliminated, and at this angle, we observe that the expansion dynamics of the condensate is close to that predicted for a nondipolar gas. The ability to tune the strength of the DDI opens new avenues toward the creation of exotic soliton and vortex states as well as unusual quantum lattice phases and Weyl superfluids.

Semiclassical theory of the tunneling anomaly in partially spin-polarized compressible quantum Hall states

Electron tunneling into a system with strong interactions is known to exhibit an anomaly, in which the tunneling conductance vanishes continuously at low energy due to many-body interactions. Recent measurements have probed this anomaly in a quantum Hall bilayer of the half-filled Landau level, and shown that the anomaly apparently gets stronger as the half-filled Landau level is increasingly spin polarized. Motivated by this result, we construct a semiclassical hydrodynamic theory of the tunneling anomaly in terms of the charge-spreading action associated with tunneling between two copies of the Halperin-Lee-Read state with partial spin polarization. This theory is complementary to our recent work (arXiv:1709.06091) where the electron spectral function was computed directly using an instanton-based approach. Our results show that the experimental observation cannot be understood within conventional theories of the tunneling anomaly, in which the spreading of the injected charge is driven by the mean-field Coulomb energy. However, we identify a qualitatively new regime, in which the mean-field Coulomb energy is effectively quenched and the tunneling anomaly is dominated by the finite compressibility of the composite Fermion liquid.

Oseen–Frank-type theories of ordered media as the Γ-limit of a non-local mean-field free energy

In this work we recover the Oseen–Frank theory of nematic liquid crystals as a [Formula: see text]-limit of a particular mean-field free energy as the sample size becomes infinitely large. The Frank constants are not necessarily all equal. Our analysis takes place in a broader framework however, also providing results for more general systems such as biaxial or polar molecules. We start from a mesoscopic model describing a competition between entropy and a non-local pairwise interaction between molecules. We assume the interaction potential is separable so that the energy can be reduced to a model involving a macroscopic order parameter. We assume only integrability and decay properties of the macroscopic interaction, but no regularity assumptions are required. In particular, singular interactions are permitted. The analysis becomes significantly simpler on a translationally invariant domain, so we first consider periodic domains with increasing domain of periodicity. Then we tackle the problem on a Lipschitz domain with non-local boundary conditions by considering an asymptotically equivalent problem on periodic domains. We conclude by applying the results to a case which reduces to the Oseen–Frank model of elasticity, and give expressions for the Frank constants in terms of integrals of the interaction kernel.

Effective-range corrections to the ground-state energy of the weakly-interacting Bose gas in two dimensions

Nonuniversal effects due to leading effective-range corrections are computed for the ground-state energy of the weakly-coupled repulsive Bose gas in two spatial dimensions. Using an effective field theory of contact interactions, these corrections are computed first by considering fluctuations around the mean-field free energy of a system of interacting bosons. This result is then confirmed by an exact calculation in which the energy of a finite number of bosons interacting in a square with period boundary conditions is computed and the thermodynamic limit is explicitly taken.

Hydrophobicity Varying with Temperature, Pressure, and Salt Concentration.

Temperature-, pressure-, and salt-concentration-induced variations in the solubility of small nonpolar solutes in aqueous solution and the corresponding variations in the solvent-induced pair attraction between such solute molecules are investigated. The variations in the solvation free energy of a solute and those in the solvent-induced pair attraction are well reproduced by a mean-field approximation in which the repulsive cores of solute molecules are treated as hard spheres and the mean-field energy of a solute molecule is taken to be the average potential energy that the solute molecule feels in solution. The mechanisms of variation in the solvation free energy and those of variation in the solvent-induced pair potential, with increasing temperature, pressure, and salt concentration, are clarified. Correlations between the solvation free energy and the solvent-induced pair potential at a contact distance in temperature, pressure, and salt concentration variations are near linear in any mode of variation, but the slope of the linear relation is dependent on the mode of variation and is determined by a ratio of the solvation thermodynamic quantities characteristic of each mode of variation.

Skyrme-RPA study of charged-current neutrino opacity in hot and dense supernova matter

Neutrino emission and their transport of energy to the supernova shock region are sensitive to the physics of hot and dense nuclear matter, which is a complex problem due to the strong correlations induced by nuclear forces. We derive charged-current opacities for electron neutrinos and antineutrinos in supernova matter using a self-consistent approach based on the Skyrme effective interaction. We include a mean field energy shift due to nuclear interaction and corrections due to RPA correlations. A complete treatment of the full Skyrme interaction, including a spin-orbit term, is given. To test the effect of RPA corrections, neutrino and antineutrino opacities are computed using different Skyrme parameterisations consistent with a number of infinite matter constraints.

The anomalous optical conductivity in hole-doped cuprate superconductors

Based on the renormalized t-J model and self-consistent mean field theory, the doping and energy dependence of optical conductivity and effective electron number in cuprate superconductors are discussed. As the result of the presence of the pseudogap in normal state, the optical conductivity exhibits two main components from underdoping to overdoping, a narrow band peaked around zero energy and a broadband centered in the mid-infrared region which deviates the Drude formula. With increasing the doping concentration, the spectral weight of the optical conductivity suppressed strongly in underdoped region increases quickly, and the peak position of the mid-infrared band moves towards to the lower energy region, then incorporates into the narrow band centered in zero energy in the heavily overdoped region. By virtue of the integral, the effective electron number is obtained, and it increases monotonically from zero energy to mid-infrared characteristic energy with increasing energy, then shows a plateau feature when the energy is larger. In particular, the mid-infrared characteristic energy scales with the pseudogap, reflecting the presence of the mid-infrared band is the result of the pseudogap effect.

Structure of krypton isotopes within the interacting boson model derived from the Gogny energy density functional

The evolution and coexistence of the nuclear shapes as well as the corresponding low-lying collective states and electromagnetic transition rates are investigated along the Krypton isotopic chain within the framework of the interacting boson model (IBM). The IBM Hamiltonian is determined through mean-field calculations based on the several parametrizations of the Gogny energy density functional and the relativistic mean-field Lagrangian. The mean-field energy surfaces, as functions of the axial $\beta$ and triaxial $\gamma$ quadrupole deformations, are mapped onto the expectation value of the interacting-boson Hamiltonian that explicitly includes the particle-hole excitations. The resulting boson Hamiltonian is then used to compute low-energy excitation spectra as well as E2 and E0 transition probabilities for $^{70-100}$Kr. Our results point to a number of examples of the prolate-oblate shape transitions and coexistence both on the neutron-deficient and neutron-rich sides. A reasonable agreement with the available experimental data is obtained for the considered nuclear properties.

Structural evolution in germanium and selenium nuclei within the mapped interacting boson model based on the Gogny energy density functional

The shape transitions and shape coexistence in the Ge and Se isotopes are studied within the interacting boson model (IBM) with the microscopic input from the self-consistent mean-field calculation based on the Gogny-D1M energy density functional. The mean-field energy surface as a function of the quadrupole shape variables $\beta$ and $\gamma$, obtained from the constrained Hartree-Fock-Bogoliubov method, is mapped onto the expectation value of the IBM Hamiltonian with configuration mixing in the boson condensate state. The resultant Hamiltonian is used to compute excitation energies and electromagnetic properties of the selected nuclei $^{66-94}$Ge and $^{68-96}$Se. Our calculation suggests that many nuclei exhibit $\gamma$ softness. Coexistence between prolate and oblate, as well as between spherical and $\gamma$-soft, shapes is also observed. The method provides a reasonable description of the observed systematics of the excitation energy of the low-lying energy levels and transition strengths for nuclei below the neutron shell closure $N=50$, and provides predictions on the spectroscopy of neutron-rich Ge and Se isotopes with $52\leq N\leq 62$, where data are scarce or not available.

Charged current neutrino interactions in hot and dense matter

We derive the charged current absorption rate of electron and anti-electron neutrinos in dense matter using a fully relativistic approach valid at arbitrary matter degeneracy. We include mean field energy shifts due to nuclear interactions and the corrections due to weak magnetism. The rates are derived both from the familiar Fermi's Golden Rule, and from the techniques of finite temperature field theory, and shown to be equivalent. In various limits, these results can also be used to calculate neutral current opacities. We find that some pieces of the response have been left out in previous derivations and their contribution at high density can be significant. Useful formulae and detailed derivations are presented and we provide a new open source implementation of these opacities for use in radiation hydrodynamic simulations of core-collapse supernovae and neutron star mergers.

Interaction-Assisted Quantum Tunneling of a Bose-Einstein Condensate Out of a Single Trapping Well.

We experimentally study tunneling of Bose-condensed ^{87}Rb atoms prepared in a quasibound state and observe a nonexponential decay caused by interatomic interactions. A combination of a magnetic quadrupole trap and a thin 1.3 μm barrier created using a blue-detuned sheet of light is used to tailor traps with controllable depth and tunneling rate. The escape dynamics strongly depend on the mean-field energy, which gives rise to three distinct regimes-classical spilling over the barrier, quantum tunneling, and decay dominated by background losses. We show that the tunneling rate depends exponentially on the chemical potential. Our results show good agreement with numerical solutions of the 3D Gross-Pitaevskii equation.