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At least 1,657 records · Page 92

Quantum simulation of real-space dynamics

Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic study of such algorithms. In particular, we show that the dynamics of a d-dimensional Schrödinger equation with η particles can be simulated with gate complexity O ~ (ηdFpoly(log(g'/ϵ))), where ϵ is the discretization error, g' controls the higher-order derivatives of the wave function, and F measures the time-integrated strength of the potential. Compared to the best previous results, this exponentially improves the dependence on ϵ and g' from poly(g'/ϵ) to poly(log(g'/ϵ)) and polynomially improves the dependence on T and d, while maintaining best known performance with respect to η. For the case of Coulomb interactions, we give an algorithm using η 3 (d + η)Tpoly(log(ηdTg'/(Δϵ)))/Δ one- and two-qubit gates, and another using η 3 (4d) d/2 Tpoly(log(ηdTg'/(Δϵ)))/Δ one- and two-qubit gates and QRAM operations, where T is the evolution time and the parameter Δ regulates the unbounded Coulomb interaction. We give applications to several computational problems, including faster real-space simulation of quantum chemistry, rigorous analysis of discretization error for simulation of a uniform electron gas, and a quadratic improvement to a quantum algorithm for escaping saddle points in nonconvex optimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Bilocal Field Theory for Composite Scalar Bosons

We give a bilocal field theory description of a composite scalar with an extended binding potential that reduces to the Nambu–Jona-Lasinio (NJL) model in the pointlike limit. This provides a description of the internal dynamics of the bound state and features a static internal wave function, $\phi(\vec{r})$, in the center-of-mass frame that satisfies a Schrödinger–Klein–Gordon equation with eigenvalues m 2 . We analyze the “coloron” model (single perturbative massive gluon exchange) which yields a UV completion of the NJL model. This has a BCS-like enhancement of its interaction, ∝N c the number of colors, and is classically critical with g critical remarkably close to the NJL quantum critical coupling. Negative eigenvalues for m 2 lead to spontaneous symmetry breaking, and the Yukawa coupling of the bound state to constituent fermions is emergent.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Color Transparency and Light-Front Holographic QCD

Color transparency, the reduction of initial-state or final-state interactions in coherent nuclear processes, is a natural prediction of QCD (quantum chromodynamics) provided that small-sized or point-like configurations (PLCs) are formed in high-momentum transfer, high-energy, semi-exclusive processes. I use the Frankfurt-Miller-Strikman criteria for the existence of PLCs to show that the wave functions of light-front holographic QCD, as currently formulated, do not contain a PLC.

Miller, Gerald A. (ORCID:0000000324433639)↗

An Investigation into the Approximations Used in Wave Packet Molecular Dynamics for the Study of Warm Dense Matter

Wave packet molecular dynamics (WPMD) has recently received a lot of attention as a computationally fast tool with which to study dynamical processes in warm dense matter beyond the Born–Oppenheimer approximation. These techniques, typically, employ many approximations to achieve computational efficiency while implementing semi-empirical scaling parameters to retain accuracy. We investigated three of the main approximations ubiquitous to WPMD: a restricted basis set, approximations to exchange, and the lack of correlation. We examined each of these approximations in regard to atomic and molecular hydrogen in addition to a dense hydrogen plasma. We found that the biggest improvement to WPMD comes from combining a two-Gaussian basis with a semi-empirical correction based on the valence-bond wave function. A single parameter scales this correction to match experimental pressures of dense hydrogen. Ultimately, we found that semi-empirical scaling parameters are necessary to correct for the main approximations in WPMD. However, reducing the scaling parameters for more ab-initio terms gives more accurate results and displays the underlying physics more readily.

Angermeier, William A. (ORCID:0000000177161564)↗

Geometric Interpretation of a Non-Linear Extension of Quantum Mechanics

We recently introduced a particular non-linear generalization of quantum mechanics that has the property that it is exactly solvable in terms of the eigenvalues and eigenfunctions of the Hamiltonian of the usual linear quantum mechanics problem. In this paper, we suggest that the two components of the wave function represent the system described by the Hamiltonian H in two different asymptotic regions of spacetime and we show that the non-linear terms can be viewed as giving rise to gravitational effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Strong Interaction Dynamics and Fermi $β$ Decay in the Nucleon and the Nucleus

Nuclear super-allowed β decay has been used to obtain tight limits on the value of the CKM matrix element V ud that is important for unitarity tests and, therefore, for tests of the standard model. Current requirements on precision are so intense that effects formerly thought too small to matter are now considered relevant. This article is a brief review of personal efforts to include the effects of strong interactions on Fermi β decay. First, I examine the role of isospin violation in the decay of the neutron. The size of the necessary correction depends upon detailed strong-interaction dynamics. The isospin violating parts of the nucleon wave function, important at the low energy of β decay, can be constrained by data taken at much higher energies, via measurements, for example, of ed → e'π ± + X reactions at Jefferson Laboratory. The next point of focus is on the role of nuclear short-ranged correlations, which affect the value of the correction needed to account for isospin violation in extracting the value of V ud . The net result is that effects previously considered as irrelevant are now considered relevant for both neutron and nuclear β decay.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Scattering matrix for the interaction between solar acoustic waves and sunspots. I. Measurements

Assessing the interaction between solar acoustic waves and sunspots is a scattering problem. The scattering matrix elements are the most commonly used measured quantities to describe scattering problems. We use the wavefunctions of scattered waves of NOAAs 11084 and 11092 measured in the previous study to compute the scattering matrix elements, with plane waves as the basis. The measured scattered wavefunction is from the incident wave of radial order n to the wave of another radial order n′, for n=0--5. For a time-independent sunspot, there is no mode mixing between different frequencies. An incident mode is scattered into various modes with different wavenumbers but the same frequency. Working in the frequency domain, we have the individual incident plane-wave mode, which is scattered into various plane-wave modes with the same frequency. This allows us to compute the scattering matrix element between two plane-wave modes for each frequency. Each scattering matrix element is a complex number, representing the transition from the incident mode to another mode. The amplitudes of diagonal elements are larger than those of the off-diagonal elements. The amplitude and phase of the off-diagonal elements are detectable only for n−1⩽n{sup ′}⩽n+1 and −3Δk⩽δk{sub x}⩽3Δk, where δk{sub x} is the change in the transverse component of the wavenumber and Δk = 0.035 rad Mm{sup −1}.

79 ASTRONOMY AND ASTROPHYSICS↗

Photoionization from the Ground and Excited Vibrational States of H$^+_2$ and Its Deuterated Isotopologues

Photoionization cross sections and rate coefficients have been calculated for all bound vibrational levels of the 1sσ g state of H$^+_2$, HD+, and D$^+_2$. The Born–Oppenheimer approximation is employed in our calculation of vibrationally resolved photoionization cross sections. Vibrationally resolved and local thermal equilibrium photoionization rate coefficients are presented for photon temperatures less than 50,000 K and are found to be several orders of magnitude larger than previous results in the literature. Analytic fits for the vibrationally resolved and local thermal equilibrium photoionization rate coefficients are provided. Near-threshold oscillations in the vibrationally resolved photoionization are observed. A benchmark set of photoionization cross sections are presented. Fixed-nuclei photoionization cross sections are calculated using two-center true continuum wave functions and are verified by comparison with previous calculations and are found to be in excellent agreement in all cases. Data files for our set of benchmark cross sections, rate coefficients, and fitting parameters for H$^+_2$, HD + , and D$^+_2$ are available on Zenodo under an open-source Creative Commons Attribution license at doi:10.5281/zenodo.8304061.

74 ATOMIC AND MOLECULAR PHYSICS↗

Application of the Screened Hydrogenic Model to Light Atoms

The purpose of this work was to develop a Screened Hydrogenic Model (SHM) to accurately calculate the electron energies for light atoms and ions with up to ten electrons for atomic numbers up to 18. The total energy of an atom or ion was calculated with effective nuclear charges and screening parameters for each electron type (1s, 2s and 2p) within a specific electron configuration. Multiple energy states, centered at the total energy, were calculated for elec-tron configurations that have Russell Saunders coupling. The energy of each electron included its relativistic energy, EREL, but close overall agreement between the calculated and experimental energies of multi-electron configura-tions required that the one-electron expression for EREL be modified in a simple manner. In the present work, 98% of the 587 calculated energies for light atoms/ions have a relative error within ±0.1% of the corresponding experimental energies. The effective nuclear charges described in this work allow hydrogen-like wave functions to be defined for the electrons within a multi-electron configuration. The SHM, described in this work, is available for future calculations involving light atoms and ions.

36 MATERIALS SCIENCE↗

Systematic improvement of trial states in phaseless auxiliary-field quantum Monte Carlo

We extend the use of coupled cluster (CC) trial states in the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method beyond single and double excitations to include both triple and quadruple excitations. With this AFQMC/CC hierarchy, we are able to systematically benchmark the method's performance on molecular systems as the quality of the trial is improved. Our results show that the phaseless AFQMC energy improves systematically and is typically significantly more accurate than the energy of the underlying trial state. However, the relative improvement compared to the trial CC energy decreases as we ascend the CC hierarchy. As the CC wavefunction is usually further approximated when used as an AFQMC trial, we also explore the relationship between the components of the CC wavefunction and the resulting AFQMC/CC error. Our results suggest that improving the representation of the CC wave function in the AFQMC trial does not always lower the bias even when it increases the fidelity of the trial with the exact ground state.

Chemical Physics (physics.chem-ph)↗

Shake-up and shake-off spectra in the electron capture decay of atomic $^7$Be

The most stringent laboratory-based experimental limits on the existence of sub-MeV sterile neutrinos are currently set by decay spectroscopy of radioactive $^7$Be embedded into superconducting sensors. The systematic uncertainties are dominated by the modeling of the electron shake-up and shake-off spectra that are not based on state-of-the-art atomic theory and do not include electron correlations or relativistic effects. We have used the multiconfiguration Dirac-Fock formalism to obtain correlated wavefunctions ab initio and compute all single and double shake processes in the electron capture decay of atomic $^7$Be. The simulations can explain some but not all of the observed spectral features, likely because the wave functions are modified by the Ta sensor material that the $^7$Be is embedded into. The new models also show that the L/K electron capture ratio of $^7$Be in Ta has previously been slightly underestimated revising the previous value of 0.070(7) to a new value of 0.0756(20).

Atomic Physics (physics.atom-ph)↗

mfdn-transitions

Postprocessing code for MFDn wave functions

Fasano, PatrickJ. (0000000324574976)↗

Synthesis and Properties of Nanostructured Exotic Superconductors (Final Report)

Superconductors are materials that conduct electricity with no resistance, i.e. no energy dissipation. In future electrically activated nanodevices, the use of superconducting interconnects is highly desirable, since it circumvents the damaging heat produced by energy dissipation in normal nano-conductors whose high resistance is inversely proportional to its cross-section area. Furthermore, the wave functions of the charge carriers - Cooper pairs will be strongly modified in a superconductor when they are squeezed into a small volume comparable to the coherence length or penetration depth. Thus, superconducting nanostructures provide unique platforms to investigate and discover novel superconducting phenomena in confined geometries. The objective of this DOE funded project was the development of novel approaches to synthesizing a new class of superconducting nanostructures such as nanowires and nanoribbons that are stable in atmosphere, enabling the exploration of superconducting properties and potential applications of individual nanostructures. We also pursued the modification of properties of the fabricated nanostructures by introducing artificial defects through nanoengineering. We developed a conversion approach comprised of two-steps to synthesize NbSe 2 and NbN nanowires/ribbons that were not achievable using other routes: first, we synthesized one-dimensional (1D) nanostructures of NbSe 3 and second, we converted these into desired 1D superconducting nanostructures of NbSe 2 and NbN by adjusting the composition of NbSe 3 nanostructure precursors while maintaining their shapes. Novel phenomena such as resistance oscillations with increasing magnetic fields were observed in both NbSe 2 and NbN nanowires/ribbons. By replacing the catalytic microparticles used in conventional whisker growth with the same kind of nanoparticles that are available now commercially, we improved whisker technologies for nanofabrication of high-T c superconductor nanowires/ribbons: we succeeded in the growth of Bi 2 Sr 2 CaCu 2 O 8+x (BSCCO-2212) and YBa 2 Cu 3 O 7-x (YBCO) nanowires and nanoribbons by annealing glassy precursors with alumina nanoparticles as growth sites. The high-quality whiskers enabled us to observe the ‘matching effect’ that represents itself as dips in the field dependence of the magnetoresistance and the influence of the periodic defects on the melting behavior of vortex matter. We also observed N-shaped V-I characteristics similar to those observed in semiconductor and plasma devices for the first time. Each nanofabrication technique has its advantages and drawbacks. For example, electron-beam lithography (EBL), in combination thin film deposition, has been widely used to fabricate nanowires (nanobridge) with well-defined cross-sections. However, electron-beam resist usually contaminates the sample up to a few hundred nanometers and hence degrades the quality of the entire nanowires if their widths are only a few hundred nanometers. We found that e-beam resist can degrade the superconducting critical temperature of a Nb nanowire from 9 K down to below 4 K if its width is less than 200 nm. We investigated the suitability of the various nanofabrication methods for achieving high-quality samples with desired properties. For example, we developed a novel way to achieve high quality Nb nanostrips with transverse dimensions of 150 nm or smaller. In the new process a superconducting bridge a few micrometers wide is fabricated with EBL. Subsequently, focused-ion-beam (FIB) is used to mill nano- 2 grooves to isolate an uncontaminated area of the microbridge to form a nanostrip. The high-quality superconducting Nb nanostrips with well-defined rectangular cross-sections fabricated using this new technique have enabled experimental confirmation of the theoretically predicted confinement-induced anisotropy effect on the magnetoresistance and critical field. We also found that FIB milling is more suitable than EBL in producing a pinning potential array with desired barrier between them into a MoGe film, which enabled us to realize the predicted vortex ices for the first time. By utilizing a filtration membrane as the substrate, we developed a new method to achieve networks of superconducting MoGe nanowires with transverse dimensions smaller than 10 nm. We observed superconducting confinement effect such as thermally activated phase slips and Little-Parks effect in these new samples. This research significantly advanced our knowledge on confined superconductors, in both their synthesis and physical properties. Though the new fabrication methods developed in this project aimed to achieve samples for studying new phenomena in confined superconductors, they can be utilized to obtain nanostructures of other functional materials. For example, we utilized the method developed to produce superconducting nanowire networks for the fabrication of networks of ultrasmall palladium (Pd) nanowires, which take advantage of single Pd nanowires while eliminating their nanofabrication obstacles, resulting in high-performance hydrogen sensors that are much more cost effective than those based on single Pd nanowires fabricated with lithography methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Method for discovering relationships in data by dynamic quantum clustering

Data clustering is provided according to a dynamical framework based on quantum mechanical time evolution of states corresponding to data points. To expedite computations, we can approximate the time-dependent Hamiltonian formalism by a truncated calculation within a set of Gaussian wave-functions (coherent states) centered around the original points. This allows for analytic evaluation of the time evolution of all such states, opening up the possibility of exploration of relationships among data-points through observation of varying dynamical-distances among points and convergence of points into clusters. This formalism may be further supplemented by preprocessing, such as dimensional reduction through singular value decomposition and/or feature filtering.

97 MATHEMATICS AND COMPUTING↗

Influence of the Torsion Angle in 3,3'-Dimethyl-2,2'-bipyridine on the Intermediate Valence of Yb in (C5Me5)2 Yb(3,3'-Me2-bipy)

The synthesis and X-ray crystal structures of Cp-2*Yb(3,3'-Me(2)bipy) and [Cp-2 Yb(3,3'-Me(2)bipy)][Cp-2 YbCl1.6I0.4]center dot CH2Cl2 are described. In both complexes, the NCCN torsion angles are approximately 40 degrees. The temperature-independent value of n(f) of 0.17 shows that the valence of ytterbium in the neutral adduct is multiconfigurational, in reasonable agreement with a CASSCF calculation that yields a n(f) value of 0.27; that is, the two configurations in the wave function are f(13)(pi(1))(1) and f(14)(pi(1))(0) in a ratio of 0.27:0.73, respectively, and the open-shell singlet lies 0.28 eV below the triplet state (n(f) accounts for f-hole occupancy; that is, n(f) = 1 when the configuration is f(13) and n(f) = 0 when the configuration is f(14)). A correlation is outlined between the value of nf and the individual ytterbocene and bipyridine fragments such that, as the reduction potentials of the ytterbocene cation and the free x,x'-R-2-bipy ligands approach each other, the value of nf and therefore the f(13):f(14) ratio reaches a maximum; conversely, the ratio is minimized as the disparity increases.

1,1'-BIISOQUINOLINE↗

Pion Electromagnetic Form Factor in Virtuality Distribution Formalism

We discuss two applications of the {\it Virtuality Distribution Amplitudes} (VDA) formalism developed in our recent papers. We start with an overview of the main properties of the pion distribution amplitude emphasizing the quantitative measures of its width, and possibility to access them through the pion transition form factor studies. We formulate the basic concepts of the VDA approach and introduce the pion {\it transverse momentum distribution amplitude} (TMDA) which plays, in a covariant Lagrangian formulation, a role similar to that of the pion wave function in the 3-dimensional Hamiltonian light-front approach. We propose simple factorized models for soft TMDAs, and use them to describe existing data on the pion transition form factor, thus fixing the scale determining the size of the transverse-momentum effects. Finally, we apply the VDA approach to the one-gluon exchange contribution for the pion electromagnetic form factor. We observe a very late $Q^2 \gtrsim 20$ GeV$^2$ onset of transition to the asymptotic pQCD predictions and show that in the $Q^2 \lesssim 10$ GeV$^2$ region there is essentially no sensitivity to the shape of the pion distribution amplitude. Furthermore, the magnitude of the one-gluon exchange contribution in this region is estimated to be an order of magnitude below the Jefferson Lab data, thus leaving the Feynman mechanism as the only one relevant to the pion electromagnetic form factor behavior for accessible $Q^2$.

Radyushkin, Anatoly V.↗

Leptonic Decays of Charged Pseudoscalar Mesons - 2015

We review the physics of purely leptonic decays of $\pi^\pm$, $K^\pm$, $D^{\pm}$, $D_s^\pm$, and $B^\pm$ pseudoscalar mesons. The measured decay rates are related to the product of the relevant weak-interaction-based CKM matrix element of the constituent quarks and a strong interaction parameter related to the overlap of the quark and antiquark wave-functions in the meson, called the decay constant $f_P$. The leptonic decay constants for $\pi^\pm$, $K^\pm$, $D^{\pm}$, $D_s^\pm$, and $B^\pm$ mesons can be obtained with controlled theoretical uncertainties and high precision from {\it ab initio} lattice-QCD simulations. The combination of experimental leptonic decay-rate measurements and theoretical decay-constant calculations enables the determination of several elements of the CKM matrix within the standard model. These determinations are competitive with those obtained from semileptonic decays, and also complementary because they are sensitive to different quark flavor-changing currents. They can also be used to test the unitarity of the first and second rows of the CKM matrix. Conversely, taking the CKM elements predicted by unitarity, one can infer "experimental" values for $f_P$ that can be compared with theory. These provide tests of lattice-QCD methods, provided new-physics contributions to leptonic decays are negligible at the current level of precision. This review is the basis of the article in the Particle Data Group's 2016 edition, updating the versions in Refs. [1-3].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Quantum Entanglement of Matter and Geometry in Large Systems

Standard quantum mechanics and gravity are used to estimate the mass and size of idealized gravitating systems where position states of matter and geometry become indeterminate. It is proposed that well-known inconsistencies of standard quantum field theory with general relativity on macroscopic scales can be reconciled by nonstandard, nonlocal entanglement of field states with quantum states of geometry. Wave functions of particle world lines are used to estimate scales of geometrical entanglement and emergent locality. Simple models of entanglement predict coherent fluctuations in position of massive bodies, of Planck scale origin, measurable on a laboratory scale, and may account for the fact that the information density of long lived position states in Standard Model fields, which is determined by the strong interactions, is the same as that determined holographically by the cosmological constant.

79 ASTRONOMY AND ASTROPHYSICS↗