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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Scattering phase shifts from a quantum computer

We calculate two-body scattering phase shifts on a quantum computer using a leading order short-range effective field theory Hamiltonian. The algorithm combines the variational quantum eigensolver and the quantum subspace expansion. As an example, we consider scattering in the deuteron 3S1 partial wave. We calculate scattering phase shifts with a quantum simulator and on real hardware. Here, we also study how noise impacts these calculations and discuss noise mitigation required to extend our work to larger quantum processing units. With current hardware, up to five superconducting qubits can produce acceptable results, and larger calculations will require a significant noise reduction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Effective Model for Fractional Topological Corner Modes in Quasicrystals

High-order topological insulators (HOTIs), as generalized from topological crystalline insulators, are characterized with lower-dimensional metallic boundary states protected by spatial symmetries of a crystal, whose theoretical framework based on band inversion at special k points cannot be readily extended to quasicrystals because quasicrystals contain rotational symmetries that are not compatible with crystals, and momentum is no longer a good quantum number. In this work, we develop a low-energy effective model underlying HOTI states in 2D quasicrystals for all possible rotational symmetries. By implementing a novel Fourier transform developed recently for quasicrystals and approximating the long-wavelength behavior by their large-scale average, we construct an effective k · p Hamiltonian to capture the band inversion at the center of a pseudo-Brillouin zone. We show that an in-plane Zeeman field can induce mass kinks at the intersection of adjacent edges of a 2D quasicrystal topological insulators and generate corner modes (CMs) with fractional charge, protected by rotational symmetries. Our model predictions are confirmed by numerical tight-binding calculations. Furthermore, when the quasicrystal is proximitized by an s-wave superconductor, Majorana CMs can also be created by tuning the field strength and chemical potential. Our work affords a generic approach to studying the low-energy physics of quasicrystals, in association with topological excitations and fractional statistics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Coupled Cluster Downfolding Theory: towards universal many-body algorithms for dimensionality reduction of composite quantum systems in chemistry and materials science

Abstract The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of effective (or downfolded) Hamiltonians in small-dimensionality sub-space, usually identified with the so-called active space, of the entire Hilbert space. The resulting downfolded Hamiltonians integrate out the external (out-of-active-space) Fermionic degrees of freedom from the internal (in-the-active-space) parameters of the wave function, which can be determined as components of the eigenvectors of the downfolded Hamiltonians in the active space. This paper will discuss the extension of non-Hermitian (associated with standard CC formulations) and Hermitian (associated with the unitary CC approaches) downfolding formulations to composite quantum systems commonly encountered in materials science and chemistry. The non-Hermitian formulation can provide a platform for developing local CC approaches, while the Hermitian one can serve as an ideal foundation for developing various quantum computing applications based on the limited quantum resources. We also discuss the algorithm for extracting the semi-analytical form of the inter-electron interactions in the active spaces.

Bauman, Nicholas P.↗
NASA NTRS1981

Broad-band polarization in molecular spectra

The rotational lines of the CN(0,0) red system have been observed to show a strongly asymmetric Zeeman profile. Certain molecules are very susceptible to magnetic perturbation because of the weakness of their spin-rotation coupling; a fairly weak magnetic field can cause a complete Paschen-Back effect. The calculation of transition probabilities incorporating this effect into the Hamiltonian is discussed, and the detailed calculation is then given. The resulting transition probabilities are transformed into synthetic line profiles by using the Unno (1956) model of polarized radiation transfer. The dependence of the net polarized flux on magnetic field and equivalent width is investigated. It is shown that entire band systems may be significantly polarized. Broad-band circular polarization of sunspots may be due, in part, to molecular bands. Analysis of the CH G band indicates a magnetic field of 0.25-0.50 x 10 to the 6th gauss in the white dwarf G99-37, an order of magnitude lower than previous estimates.

Illing, R. M. E.↗
DOE OSTI2020

Exploration of lattice Hamiltonians for functional and structural discovery via Gaussian process-based exploration–exploitation

Statistical physics models ranging from simple lattice to complex quantum Hamiltonians are one of the mainstays of modern physics that have allowed both decades of scientific discovery and provided a universal framework to understand a broad range of phenomena from alloying to frustrated and phase separated materials to quantum systems. Traditionally, exploration of the phase diagrams corresponding to multidimensional parameter spaces of Hamiltonians was performed using a combination of basic physical principles, analytical approximations, and extensive numerical modeling. However, exploration of complex multidimensional parameter spaces is subject to the classic dimensionality problem, and the behaviors of interest concentrated on low dimensional manifolds remain undiscovered. Here, we demonstrate that a combination of exploration and exploration–exploitation with Gaussian process modeling and Bayesian optimization allows effective exploration of the parameter space for lattice Hamiltonians and effectively maps the regions at which specific macroscopic functionalities or local structures are maximized. We argue that this approach is general and can be further extended well beyond the lattice Hamiltonians to effectively explore the parameter space of more complex off-lattice and dynamic models.

42 ENGINEERING↗
NASA NTRS1989

Effective-field-theory model for the fractional quantum Hall effect

Starting directly from the microscopic Hamiltonian, a field-theory model is derived for the fractional quantum Hall effect. By considering an approximate coarse-grained version of the same model, a Landau-Ginzburg theory similar to that of Girvin (1986) is constructed. The partition function of the model exhibits cusps as a function of density. It is shown that the collective density fluctuations are massive.

Zhang, S. C.↗
DOE OSTI2022

Constructing Hubbard models for the hydrogen chain using sliced-basis density matrix renormalization group

Sliced-basis DMRG(sb-DMRG) is used to simulate a chain of hydrogen atoms and to construct low-energy effective Hubbard-like models. The downfolding procedure first involves a change of basis to a set of atom-centered Wannier functions constructed from the natural orbitals of the exact DMRG one-particle density matrix. The Wannier function model is then reduced to a fewer-parameter Hubbard-like model, whose parameters are determined by minimizing the expectation value of the Wannier Hamiltonian in the ground state of the Hubbard Hamiltonian. This indirect variational procedure not only yields compact and simple models for the hydrogen chain, but also allows us to explore the importance of constraints in the effective Hamiltonian, such as the restricting the range of the single-particle hopping and two-particle interactions, and to assess the reliability of more conventional downfolding. The entanglement entropy for a model's ground state, cut in the middle, is an important property determining the ability of DMRG and tensor networks to simulate the model, and here we study its variation with the range of the interactions. Counterintuitively, we find that shorter ranged interactions often have larger entanglement.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Three-state harmonic models for photoinduced charge transfer

A widely used strategy for simulating the charge transfer between donor and acceptor electronic states in an all-atom anharmonic condensedphase system is based on invoking linear response theory to describe the system in terms of an effective spin-boson model Hamiltonian. Extending this strategy to photoinduced charge transfer processes requires also taking into consideration the ground electronic state in addition to the excited donor and acceptor electronic states. In this paper, we revisit the problem of describing such nonequilibrium processes in terms of an effective three-state harmonic model. We do so within the framework of nonequilibrium Fermi’s golden rule (NE-FGR) in the context of photoinduced charge transfer in the carotenoid–porphyrin–C 60 (CPC 60 ) molecular triad dissolved in explicit tetrahydrofuran (THF). To this end, we consider different ways for obtaining a three-state harmonic model from the equilibrium autocorrelation functions of the donor–acceptor, donor–ground, and acceptor–ground energy gaps, as obtained from all-atom molecular dynamics simulations of the CPC 60 /THF system. The quantum-mechanically exact time-dependent NE-FGR rate coefficients for two different charge transfer processes in two different triad conformations are then calculated using the effective three-state model Hamiltonians as well as a hierarchy of more approximate expressions that lead to the instantaneous Marcus theory limit. Our results show that the photoinduced charge transfer in CPC 60 /THF can be described accurately by the effective harmonic three-state models and that nuclear quantum effects are small in this system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Realization of three- and four-body interactions between momentum states in a cavity

Spin Hamiltonians in condensed matter and quantum sensing typically utilize pairwise or two-body interactions between constituents in the material or ensemble. However, there is growing interest in exploring more general n-body interactions for n > 2. In this study, we realized an effective n = 3-body Hamiltonian interaction using an ensemble of laser-cooled atoms in a high-finesse optical cavity with the pseudospin 1/2 encoded by two atomic momentum states. We applied two dressing tones that induce the atoms to exchange photons via the cavity to realize a virtual six-photon process; lower-order interactions destructively interfered. We also observed signatures of a n = 4-body interaction mediated by a virtual eight-photon process. Our approach may be extensible to three-body interactions in multilevel systems or to even higher-order interactions.

Luo, Chengyi [University of Colorado, Boulder, CO ↗
DOE OSTI2025

Bridging reaction theory and nuclear structure in $π^±-$ 48 Ca scattering

Here, we extend the pion-nucleus multiple-scattering framework to include detailed second-order rescattering dynamics for nuclei with nonzero isospin. To account for intermediate charge-exchange and nucleon spin-flip effects, we develop a scattering potential that depends on the one- and two-body densities of the target nucleus. We compute one-body densities from coupled-cluster theory and two-body densities within the Hartree-Fock approximation. To estimate theoretical uncertainties, we employ modern nuclear Hamiltonians derived from chiral effective field theory. While the sensitivity to nuclear structure details is mild, second-order corrections are found to be sizable and essential for accurately reproducing differential cross sections measured in 𝜋 ± − 48 Ca elastic scattering within the Δ⁡(1232)-resonance region.

cluster models↗
DOE OSTI2024

Self-consistent interaction of linear gravitational and electromagnetic waves in non-magnetized plasma

Here, this paper explores the hybridization of linear metric perturbations with linear electromagnetic (EM) perturbations in non-magnetized plasma for a general background metric. The local wave properties are derived from first principles for inhomogeneous plasma, without assuming any symmetries of the background metric. First, we derive the effective (“oscillation-center”) Hamiltonian that governs the average dynamics of plasma particles in a prescribed quasimonochromatic wave that involves metric perturbations and EM fields simultaneously. Then, using this Hamiltonian, we derive the backreaction of plasma particles on the wave itself and obtain gauge-invariant equations that describe the resulting self-consistent gravito-electromagnetic (GEM) waves in a plasma. The transverse tensor modes of gravitational waves are found to have no interaction with the plasma and the EM modes in the geometrical-optics limit. However, for $longitudinal$ GEM modes with large values of the refraction index, the interplay between gravitational and EM interactions in plasma can have a strong effect. In particular, the dispersion relation of the Jeans mode is significantly affected by electrostatic interactions. As a spin-off, our calculation also provides an alternative resolution of the so-called Jeans swindle.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Noise-canceling quantum feedback: Non-Hermitian dynamics with applications to state preparation and magic state distillation

Time-continuous quantum measurement allows for the tracking of a quantum system in real time via sequences of short, and individually weak, measurement intervals. Such measurements are necessarily invasive, imparting backaction to the system, and allowing the observer to update their state estimate based on stochastic measurement outcomes. Feedback control then involves real-time interventions by an observer, conditioned on the time-continuous measurement signal that they receive. Here, we consider here diffusive quantum trajectories and focus on the “noise-canceling” subset of feedback protocols that aim to minimize the degree of stochasticity in the dynamics. We derive such a class of feedback operations, showing that under the idealized assumptions of pure states, unit measurement efficiency, and zero time delay in implementing feedback operations, perfectly noise-canceling feedback always exists. We consider the resulting noise-canceled dynamics generated by an effective non-Hermitian Hamiltonian; while non-Hermitian Hamiltonians from continuous monitoring generally describe rare dynamics (accessible by costly postselection), the use of noise-canceling feedback here leads to non-Hermitian dynamics that occur deterministically. We demonstrate this via examples of entangled state preparation and stabilization. We then illustrate the potential for the application of noise cancellation to boost success rates in magic state distillation protocols. We show that adding feedback based on noise cancellation into a time-continuous five-to-one distillation protocol leads to higher probabilities of successful distillation across a range of input errors and increases the threshold on input errors for which the protocol is effective. Our results highlight the efficacy of noise-canceling feedback-aided protocols for quantum state preparation and stabilization tasks.

Karmakar, Tathagata [University of California, Ber↗
DOE OSTI2024

Quantum field theory, worldline theory, and spin magnitude change in orbital evolution

A previous paper [Z. Bern et al., Binary dynamics through the fifth power of spin at 𝑂⁡(𝐺 2 ), Phys. Rev. Lett. 130, 201402 (2023)] identified a puzzle stemming from the amplitudes-based approach to spinning bodies in general relativity: additional Wilson coefficients appear compared to current worldline approaches to conservative dynamics of generic astrophysical objects, including neutron stars. In this paper we clarify the nature of analogous Wilson coefficients in the simpler theory of electrodynamics. We analyze the original field-theory construction, identifying definite-spin states some of which have negative norms, and relating the additional Wilson coefficients in the classical theory to transitions between different quantum spin states. We produce a new version of the theory which also has additional Wilson coefficients, but no negative-norm states. We match, through 𝒪⁡(𝛼 2 ) and 𝒪⁡(𝑆 2 ), the Compton amplitudes of these field theories with those of a modified worldline theory with extra degrees of freedom introduced by releasing the spin supplementary condition. We build an effective two-body Hamiltonian that matches the impulse and spin kick of the modified field theory and of the worldline theory, displaying additional Wilson coefficients compared to standard worldline approaches. The results are then compactly expressed in terms of an eikonal formula. Our key conclusion is that, contrary to standard approaches, while the magnitude of the spin tensor is still conserved, the magnitude of the spin vector can change under conserved Hamiltonian dynamics and this change is governed by the additional Wilson coefficients. For specific values of Wilson coefficients the results are equivalent to those from a definite spin obeying the spin supplementary condition, but for generic values they are physically inequivalent. These results warrant detailed studies of the corresponding issues in general relativity.

classical black holes↗
DOE OSTI2025

Leveraging Hamiltonian simulation techniques to compile operations on bosonic devices

Circuit quantum electrodynamics enables the combined use of qubits and oscillator modes. Despite a variety of available gate sets, many hybrid qubit-boson (i.e. qubit-oscillator) operations are realizable only through optimal control theory, which is oftentimes intractable and uninterpretable. We introduce an analytic approach with rigorously proven error bounds for realizing specific classes of operations via two matrix product formulas commonly used in Hamiltonian simulation, the Lie–Trotter–Suzuki and Baker–Campbell–Hausdorff product formulas. We show how this technique can be used to realize a number of operations of interest, including polynomials of annihilation and creation operators, namely (a) p (a † ) q for integer p, q. We show examples of this paradigm including obtaining universal control within a subspace of the entire Fock space of an oscillator, state preparation of a fixed photon number in the cavity, simulation of the Jaynes–Cummings Hamiltonian, and simulation of the Hong-Ou-Mandel effect. This work demonstrates how techniques from Hamiltonian simulation can be applied to better control hybrid qubit-boson devices.

bosonic qubits↗
DOE OSTI2023

Linear versus Bent Uranium(II) Metallocenes—A Local Vibrational Mode Study

Uranium metallocenes have recently attracted attention driven by their use as catalysts in organometallic synthesis. In addition to bent U(IV) and U(III), an U(II) metallocene [(η 5 -C 5 i Pr 5 ) 2 U] was synthesized with an unusual linear Cp–U–Cp angle. Here, in this work, we investigated 22 U(II) metallocenes, (i) assessing the intrinsic strength of the U-ring interactions in these complexes with a novel bond strength measure based on our local vibrational mode analysis and (ii) systematically exploring what makes these U(II) metallocenes bent. We included relativistic effects through the NESCau Hamiltonian and complemented the local mode analysis with natural bonding orbital (NBO) and quantum theory of atoms in molecules (QTAIM) data. Our study led to the following results: (i) reduction of bulky U-ring ligand substituents does not lead to bent complexes for alkyl substituents ( i Pr and i Bu) in contrast to SiMe 3 ring substituents, which are all bent. (ii) The most bent complexes are [(η 5 -C 5 H 4 SiMe 3 ) 2 U] (130°) and [η 5 -P 5 H 5 ) 2 U] (143°). (iii) Linear complexes showed one hybridized NBO with s/d character, while bent structures were characterized by s/d/f mixing. (iv) We did not observe a correlation between the strength of the U-ring interaction and the amount of the ring-U-ring bend; the strongest interaction was found for [η 5 -Cp) 2 U] and the weakest for [η 5 -P 5 H 5 ) 2 U]. In conclusion, our results provide a foundation for the design of U(II) metallocenes with specific physicochemical properties and increased reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Linearized Pair-Density Functional Theory for Vertical Excitation Energies

Multiconfiguration pair-density functional theory (MC-PDFT) is a computationally efficient method that computes the energies of electronic states in a state specific or state average framework via an on-top functional. However, MC-PDFT does not include state interaction among these states since the final energies do not come from the diagonalization of an effective model-space Hamiltonian. Recently, multistate extensions such as linearized PDFT (L-PDFT) have been developed to accurately model the potentials near conical intersections and avoided crossings. However, there has not been any systematic study evaluating their performance for predicting vertical excitations at the equilibrium geometry of a molecule, when the excited states are generally well separated. In this paper, we report the performance of L-PDFT on the extensive QUESTDB data set of vertical excitations using a database of automatically selected active spaces. We show that L-PDFT performs well on all these excitations and successfully reproduces the performance of MC-PDFT. These results further demonstrate the potential of L-PDFT, as its scaling is constant with the number of states included in the state-average manifold, whereas MC-PDFT scales linearly in this regard.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Light-wave-controlled Haldane model in monolayer hexagonal boron nitride

In recent years, the stacking and twisting of atom-thin structures with matching crystal symmetry has provided a unique way to create new superlattice structures in which new properties emerge. In parallel, control over the temporal characteristics of strong light fields has allowed researchers to manipulate coherent electron transport in such atom-thin structures on sublaser-cycle timescales. Here we demonstrate a tailored light-wave-driven analogue to twisted layer stacking. Tailoring the spatial symmetry of the light waveform to that of the lattice of a hexagonal boron nitride monolayer and then twisting this waveform result in optical control of time-reversal symmetry breaking and the realization of the topological Haldane model in a laser-dressed two-dimensional insulating crystal. Further, the parameters of the effective Haldane-type Hamiltonian can be controlled by rotating the light waveform, thus enabling ultrafast switching between band structure configurations and allowing unprecedented control over the magnitude, location and curvature of the bandgap. This results in an asymmetric population between complementary quantum valleys that leads to a measurable valley Hall current, which can be detected by optical harmonic polarimetry. The universality and robustness of our scheme paves the way to valley-selective bandgap engineering on the fly and unlocks the possibility of creating few-femtosecond switches with quantum degrees of freedom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Reshaping the Quantum Arrow of Time

While the microscopic laws of physics are often symmetric under time reversal, most natural processes that we observe are not. The emergent asymmetry between typical and time-reversed processes is referred to as the arrow of time. In quantum physics, an arrow of time emerges when a sequence of measurements is performed on a system. We introduce quantum control tools that can yield dynamics more consistent with time flowing backward than forward. The control tools are based on the explicit construction of a Hamiltonian that can replicate the stochastic trajectories of a monitored quantum system. Such a Hamiltonian can reverse the effect of monitoring and, via a feedback process, generate trajectories consistent with a reversed arrow of time. It can also be used to simulate the backward-in-time dynamics of an open quantum system. Finally, we design a feedback-driven continuous measurement engine powered by the energy pumped into the system by the monitoring process. We show that the engine can operate under experimentally realizable conditions with feedback delay and finite-efficiency measurements.

Entropy production↗