Intermolecular channels direct crystal orientation in mineralized collagen
Abstract not provided
Xu, YiFei↗
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Results for “Matrix Models”
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Classical molecular dynamics simulation of electronically non-adiabatic processes
Both classical and quantum mechanics (as well as hybrids thereof, i.e., semiclassical approaches) find widespread use in simulating dynamical processes in molecular systems. For large chemical systems, however, which involve potential energy surfaces (PES) of general/arbitrary form, it is usually the case that only classical molecular dynamics (MD) approaches are feasible, and their use is thus ubiquitous nowadays, at least for chemical processes involving dynamics on a single PES (i.e., within a single Born-Oppenheimer electronic state). Our paper reviews recent developments in an approach which extends standard classical MD methods to the treatment of electronically non-adiabatic processes, i.e., those that involve transitions between different electronic states. This approach treats nuclear and electronic degrees of freedom (DOF) equivalently (i.e., by classical mechanics, thereby retaining the simplicity of standard MD), and provides "quantization" of the electronic states through a symmetrical quasi-classical (SQC) windowing model. The approach is seen to be capable of treating extreme regimes of strong and weak coupling between the electronic states, as well as accurately describing coherence effects in the electronic DOF (including the de-coherence of such effects caused by coupling to the nuclear DOF). A survey of recent applications is presented to illustrate the performance of the approach. We also described is a newly developed variation on the original SQC model (found universally superior to the original) and a general extension of the SQC model to obtain the full electronic density matrix (at no additional cost/complexity).
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Amplitude analysis of resonant production in three pions
We present some results on the analysis of three pion resonances. The analyses are motivated by the recent release of the largest data set on diffractively produced three pions by the COMPASS collaboration. We construct reaction amplitudes that satisfy fundamental $S$-matrix principles, which allows the use of models that have physical constraints to be used in fitting data. The models are motivated by the isobar model that satisfy unitarity constraints. The model consist of a Deck production amplitude with which final state interactions are constrained by unitarity. We employ the isobar model where two of the pions form a quasi-stable particle. The analysis is performed in the high-energy, single Regge limit. We specifically discuss the examples of the three pion $J^{PC}=2^{-+}$ resonance in the $\rho\pi$ and $f_2\pi$ channels.
Jackura, Andrew↗
Nonadiabatic anharmonic electron transfer
The effect of an inner sphere, local mode vibration on an electron transfer is modeled using the nonadiabatic transition probability (rate) expression together with both the anharmonic Morse and the harmonic oscillator potential. For an anharmonic inner sphere mode, a variational analysis uses harmonic oscillator basis functions to overcome the difficulties evaluating Morse-model Franck-Condon overlap factors. Individual matrix elements are computed with the use of new, fast, robust, and flexible recurrence relations. The analysis therefore readily addresses changes in frequency and/or displacement of oscillator minimums in the different electron transfer states. Direct summation of the individual Boltzmann weighted Franck-Condon contributions avoids the limitations inherent in the use of the familiar high-temperature, Gaussian form of the rate constant. The effect of harmonic versus anharmonic inner sphere modes on the electron transfer is readily seen, especially in the exoergic, inverted region. The behavior of the transition probability can also be displayed as a surface for all temperatures and values of the driving force/exoergicity {Delta}=-{Delta}G. The temperature insensitivity of the transfer rate is clearly seen when the exoergicity equals the collective reorganization energy ({Delta}={Lambda}{sub s}) along a maximum ln (w) vs. {Delta} ridge of the surface. The surface also reveals additional regions for {Delta} where ln (w) appears to be insensitive to temperature, or effectively activationless, for some kinds of inner sphere contributions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Enhanced ionic diffusion in ionomer-filled nanopores
Coarse-grained simulations in the united-atom-model approximation are used to investigate confinement-induced morphological changes in Nafion-like ionomers. The system we study models a cylindrical pore in a hydrophobic matrix of supporting material with pore diameters that vary from 0.7 to 3.96 nm. Simulation results indicate a strong dependence of the equilibrium ionomer structures both on the pore diameter and on the sulfonate concentration in the pore. In the case of larger pores, the ionic clustering has the shape of a branched wire-like network oriented parallel to the pore axis. In the case of narrow pores, the ionic clusters occupy the pore center and exhibit strong density modulations both along the pore axis and across the pore diameter. The calculated diffusion coefficients for the ions indicate a sharp increase within the narrow pores. This finding is explained by ballistic-type ionic motion at shorter times and by the collective motion of ions in hydrophilic clusters. The influence of the hydrophobic walls on the distribution of ions and solvent molecules is discussed.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Stimulus induced strain in spin transition heterostructures
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99 GENERAL AND MISCELLANEOUS↗
Band-mixing effects in one-dimensional charge transfer insulators
The low-energy properties of transition metal oxides (TMOs) are governed by the electrons occupying strongly correlated $d$-orbitals that are hybridized with surrounding ligand oxygen $p$ orbitals to varying degrees. Their physics is thus established by a complex interplay between the transition-metal (TM)-ligand hopping $t$, charge transfer energy $\Delta_\mathrm{CT}$, and on-site TM Hubbard repulsion $U$. Here, we study the spectral properties of a one-dimensional (1D) analog of such a $pd$ system, with alternating TM $d$ and ligand anion $p$ orbitals situated along a chain. Using the density matrix renormalization group method, we study the model's single-particle spectral function, x-ray absorption spectrum, and dynamical spin structure factor as a function of $\Delta_\mathrm{CT}$ and $U$. In particular, we present results spanning from the Mott insulating ($\Delta_\mathrm{CT} > U$) to negative charge transfer regime $\Delta_\mathrm{CT} < 0$ to gain a better understanding of the ground and momentum-resolved excited state properties of these different regimes. Our results can guide new studies on TMOs that seek to situate them within the Mott-Hubbard/charge transfer insulator classification scheme.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Revisiting the three-kaon interaction and its relation with 𝐾(1460)
Here, we test the hypothesis of 𝐾(1460) being a hadronic 𝐽 𝑃 = 0 − molecule through nonperturbative 𝑆-wave $KK\bar{K}$, 𝐾𝜋𝜋, 𝐾𝜋𝜂 coupled-channel dynamics in a three-body unitary isobar approach. The scalar two-body coupled-channel resonances 𝑓 0 (500), 𝑓 0 (980), 𝑎 0 (980), and 𝐾$^*_0$(700) are generated in the subsytems in amplitudes that match phase shifts from experiment. In a first step, previous results in the limit of mass-degenerate, stable 𝑓 0 and 𝑎 0 isobars are reproduced. Once the full seven-coupled channel model is switched on, other 𝑆-matrix effects obscure and modify the resonance signal, including complex thresholds, a two-body cusp, and a triangle singularity at threshold.
Döring, M. [George Washington Univ., Washington, D↗
Third moments of nucleon unpolarized, polarized, and transversity parton distribution functions from physical-point lattice QCD
Using forward matrix elements of local leading-twist operators, we present a determination of the isovector third Mellin moments ⟨𝑥 2 ⟩ of nucleon unpolarized, polarized, and transversity parton distribution functions. Two lattice QCD ensembles at the physical pion mass are used, which were generated using a tree-level Symanzik-improved gauge action and 2+1 flavor tree-level improved Wilson Clover fermions coupling via 2-level HEX-smearing. Leveraging a wide set of operators, two extraction methods for the matrix elements, and the automatic inclusion of model uncertainties via bootstrapped model averages, we extract values of the third Mellin moments. Furthermore, this is the first direct calculation of these observables performed at the physical pion mass.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Ultrastrong coupling of vibrationally dressed organic Frenkel excitons with Bloch surface waves in a one-sided all-dielectric structure
We demonstrate a transition from weak, to strong, to ultrastrong coupling of Frenkel molecular excitons and Bloch surface wave photons at room temperature using a one-sided, all-dielectric optical structure. The all-dielectric structure comprises an organic semiconductor thin film on the surface of a distributed Bragg reflector. We investigate the evolution of multiple vibronic polariton branches and their dominant absorption peaks as a function of coupling and in-plane momentum, which is absent in previous ultrastrong coupling systems. Measurements are interpreted using both the transfer matrix method and a coupled-oscillator model without the rotating wave approximation. The dependence of Rabi splitting on the number of excitons and electrical field amplitude is also modeled showing a transition to ultrastrong coupling at film thicknesses ≥ 50 nm. Furthermore, this low-loss polaritonic structure enables us to study phenomena such as organic exciton-polariton dynamics, ultralong range polariton propagation, and high efficiency energy transport in the ultrastrong coupling regime at room temperature.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Quadrupolar interactions between acceptor pairs in $\mathcal{p}$-doped semiconductors
Here, we consider the interaction between acceptor pairs in doped semiconductors in the limit of large interacceptor separation relevant for low doping densities. Modeling individual acceptors via the spherical model of Baldereschi and Lipari, we calculate matrix elements of the quadrupole tensor between the four degenerate ground states and show that the acceptor has a nonzero quadrupole moment. As a result, the dominant contribution to the large-separation acceptor-acceptor interaction comes from direct (charge-density) terms rather than exchange terms. The quadrupole is the leading nonzero moment, so the electric quadrupole-quadrupole interaction dominates for large separation. We calculate the matrix elements of the quadrupole-quadrupole interaction Hamiltonian in a product-state basis and diagonalize, obtaining a closed-form expression for the energies and degeneracies of the sixteen-state energy spectrum. All dependence on material parameters enters via an overall prefactor, resulting in surprisingly simple and universal results. This simplicity is due, in part, to a mathematical happenstance, the nontrivial vanishing of a particular Wigner 6-$\mathcal{j}$ symbol, $^\{\frac{^2_3}{\small2} \frac{^2_3}{\small2} \frac{^2_3}{\small2}$$^\}$ = 0. Results are relevant to the control of two-qubit interactions in quantum computing implementations based on acceptor spins, as well as calculations of the thermodynamic properties of insulating $\mathcal{p}$-type semiconductors.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Coupled dimer and bond-order-wave order in the quarter-filled one-dimensional Kondo lattice model
Motivated by experiments on the organic compound (Per) 2 [Pt(mnt) 2 ], we study the ground state of the onedimensional Kondo lattice model at quarter filling with the density matrix renormalization group method. Here, we show a coupled dimer and bond-order-wave (BOW) state in the weak-coupling regime for the localized spins and itinerant electrons, respectively. The quantum phase transitions for the dimer and the BOW orders occur at the same critical coupling parameter J c , with the opening of a charge gap. The emergence of the combination of dimer and BOW order agrees with the experimental findings of the simultaneous Peierls and spin-Peierls transitions at low temperatures, which provides a theoretical understanding of such a phase transition. We also show that the localized spins in this insulating state have quasi-long-ranged spin correlations with collinear configurations, which resemble the classical dimer order in the absence of a magnetic order.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials
Ab initio calculations of electron-phonon interactions including the polar Fröhlich coupling have advanced considerably in recent years. The Fröhlich electron-phonon matrix element is by now well understood in the case of bulk three-dimensional (3D) materials. In the case of two-dimensional (2D) materials, the standard procedure to include Fröhlich coupling is to employ Coulomb truncation, so as to eliminate artificial interactions between periodic images of the 2D layer. While these techniques are well established, the transition of the Fröhlich coupling from three to two dimensions has not been investigated. Furthermore, it remains unclear what error one makes when describing 2D systems using the standard bulk formalism in a periodic supercell geometry. In this work, we generalize previous work on the ab initio Fröhlich electron-phonon matrix element in bulk materials by investigating the electrostatic potential of atomic dipoles in a periodic supercell consisting of a 2D material and a continuum dielectric slab. We obtain a unified expression for the matrix element, which reduces to the existing formulas for three-dimensional and 2D systems when the interlayer separation tends to zero or infinity, respectively. This expression enables an accurate description of the Fröhlich matrix element in 2D systems without resorting to Coulomb truncation. We validate our approach by direct ab initio density-functional perturbation theory calculations for monolayer BN and MoS 2 , and we provide a simple expression for the 2D Fröhlich matrix element that can be used in model Hamiltonian approaches. The formalism outlined in this work may find applications in calculations of polarons, quasiparticle renormalization, transport coefficients, and superconductivity, in 2D and quasi-2D materials.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Topological and magnetic properties of the interacting Bernevig-Hughes-Zhang model
We investigate the effects of electronic correlations on the Bernevig-Hughes-Zhang model using the real-space density matrix renormalization group (DMRG) algorithm. We introduce a method to probe topological phase transitions in systems with strong correlations using DMRG, substantiated by an unsupervised machine learning methodology that analyzes the orbital structure of the real-space edges. Including the full multi-orbital Hubbard interaction term, we construct a phase diagram as a function of a gap parameter (m) and the Hubbard interaction strength (U) via exact DMRG simulations on N×4 cylinders. Our analysis confirms that the topological phase persists in the presence of interactions, consistent with previous studies, but it also reveals an intriguing phase transition from a paramagnetic to a stripey antiferromagnetic topological insulator. The combination of the magnetic structure factor, strength of magnetic moments, and the orbitally resolved density, provides real-space information on both topology and magnetism in a strongly correlated system.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Entanglement of elastic and inelastic scattering
The entanglement properties of systems in which elastic and inelastic reactions occur in projectile-target interactions is studied. A new measure of entanglement, the scattering entropy, based on the unitarity of the S matrix (probability conservation), is suggested. Using simple models for both low- and high-energy interactions, the amount of entanglement is found to track with the strength of the inelastic interaction. Here, the familiar example of the classical “black disk,” or total absorption, model is found to correspond to maximum entanglement. An analysis of high-energy pp scattering data shows that entanglement is near maximum for laboratory energies greater than about 1 GeV, showing that the total absorption model is a reasonable starting point for understanding the data.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Hadronic vacuum polarization for the muon 𝑔 − 2 from lattice QCD: Complete short and intermediate windows
We present complete results for the hadronic vacuum polarization (HVP) contribution to the muon anomalous magnetic moment 𝑎 𝜇 in the short- and intermediate-distance window regions, which account for roughly 10% and 35% of the total HVP contribution to 𝑎 𝜇 , respectively. In particular, we perform lattice-QCD calculations for the isospin-symmetric connected and disconnected contributions, as well as corrections due to strong-isospin breaking. For the short-distance window observables, we investigate the so-called log-enhancement effects as well as the significant oscillations associated with staggered quarks in this region. For the dominant, isospin-symmetric light-quark-connected contribution, we obtain 𝑎$^{𝑙𝑙,SD}_{𝜇}$(conn) = 48.139(11) stat (91) syst [92] total × 10 −10 and 𝑎$^{𝑙𝑙,W}_{𝜇}$(conn) = 206.90(14) stat (61) syst [63] total × 10 −10 . We use Bayesian model averaging to fully estimate the covariance matrix between the individual contributions. Our determinations of the complete window contributions are 𝑎$^{SD}_{𝜇}$ = 69.05(1) stat (21) syst [21] total × 10 −10 and 𝑎$^{W}_{𝜇}$ = 236.45(17) stat (83) syst [85] total × 10 −10 . This work is part of our ongoing effort to compute all contributions to HVP with an overall uncertainty at the few-permille level.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Power-Law Entanglement and Hilbert Space Fragmentation in Nonreciprocal Quantum Circuits
Quantum circuits utilizing measurement to evolve a quantum wave function offer a new and rich playground to engineer unconventional entanglement dynamics. Here, in this work, we introduce a hybrid, nonreciprocal setup featuring a quantum circuit, whose updates are conditioned on the state of a classical dynamical agent. In our example the circuit is represented by a Majorana quantum chain controlled by a classical N-state Potts chain undergoing pair flips. The local orientation of the classical spins controls whether randomly drawn local measurements on the quantum chain are allowed or not. This imposes a dynamical kinetic constraint on the entanglement growth, described by the transfer matrix of an N-colored loop model. It yields an equivalent description of the circuit by an SU(N)-symmetric Temperley-Lieb Hamiltonian or by a kinetically constrained surface growth model for an N-component height field. For N = 2, we find a diffusive growth of the half-chain entanglement toward a stationary profile S(L) ~ L 1/2 for L sites. For N ≥ 3, the kinetic constraints impose Hilbert space fragmentation, yielding subdiffusive growth toward S(L) ~ L 0.57 . This showcases how the control by a classical dynamical agent can enrich the entanglement dynamics in quantum circuits, paving a route toward novel entanglement dynamics in nonreciprocal hybrid circuit architectures.
1-dimensional spin chains↗
First-principles calculations of solute transport in zirconium: Vacancy-mediated diffusion with metastable states and interstitial diffusion
Zirconium alloys are the most widely used nuclear fuel cladding materials for light water power reactors where irradiation damage causes solute redistribution, leading to degradation of alloy properties such as corrosion resistance. Designing radiation-tolerant zirconium alloys requires a thorough understanding of the atomic-scale transport behavior of the alloying elements in Zr. In this work, we perform density function theory calculations to investigate the diffusion of Sn, Cr, Fe, Be, Al, and Ni in the hexagonal close-packed (HCP) Zr matrix. We develop a methodology to accurately model the metastable vacancy states along the basal migration path, known to occur in group IV metals. We compute the vacancy-mediated solute diffusion coefficients and drag ratios using the kinetic Monte Carlo method and an analytic Green's function method—the agreement between the two validates our methodology. The computed diffusion coefficients of Sn and Al show good agreement with the experimental data and we expect these solutes to diffuse via the vacancy-mediated mechanism. We use a Green's function approach, parameterized with data from density functional theory calculations, to compute the interstitial diffusion coefficients of Cr, Fe, Be, and Ni in the HCP Zr lattice. The computed diffusion coefficients of Cr, Ni, and Be agree with the experimental measurements within one order of magnitude, while those of Fe are within two orders of magnitude of the experimental measurements. The drag ratios for Cr, Fe, Be, and Ni are positive up to 1235 K, which suggests that nonequilibrium vacancy fluxes could drag these solutes toward sinks such as dislocation loops and grain boundaries. We also compute the transport coefficients without including the metastable states, and using the eight- and thirteen-frequency model. Our results show significant differences in drag ratio for the eight- and thirteen-frequency model predictions compared with the Green's function methodology, but smaller errors in the solute diffusivity. Combining interstitial and vacancy-mediated diffusivities, we predict the unusual result that increased vacancy concentration slows down solute diffusivity, while a sufficiently high vacancy concentration can change the dominant mechanism to an accelerated vacancy-mediated diffusion.
36 MATERIALS SCIENCE↗
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