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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Linearized Pair-Density Functional Theory with Spin–Orbit Coupling

Here, we include spin–orbit coupling (SOC) effects in linearized pair-density functional theory (L-PDFT), which is a multistate extension of multiconfiguration pair-density functional theory (MC-PDFT). Both 1-electron and 2-electron SOC integrals are computed using Breit-Pauli and Douglas–Kroll–Hess Hamiltonians in the atomic mean-field approximation. SO-L-PDFT removes the unphysical J-symmetry breaking observed in MC-PDFT. The accuracy of SO-L-PDFT is validated by calculations of zero-field splittings, fine-structure excitation energies, and low-energy excited-state spectra for a diverse group of atoms and molecules spanning the whole range of the periodic table, including atoms of groups 3, 11, and 13–17, the Ce 3+ and U 5+ ions, group 16 monohydrides, group 17 monoxides, lanthanide hexachlorides ([CeCl 6 ] 3− , [PrCl 6 ] 3− , and [NdCl 6 ] 3− ), actinyl ions ([UO 2 ] + , [NpO 2 ] 2+ ), and tricarbonatoactinyl complexes ([UO 2 (CO 3 ) 3 ] 5− , [NpO 2 (CO 3 ) 3 ] 4− ). We also compare the results to new spin–orbit-inclusive calculations by single-state and multistate multireference perturbation theory.

Hamiltonians↗
DOE OSTI2026

Towards a theoretical understanding of excitonic properties of phthalocyanine thin films. I. Low-temperature exciton absorption spectra

Phthalocyanine (Pc)-based molecular thin films have emerged in recent years as a promising class of organic semiconductor materials for optoelectronic applications owing to their long exciton coherence length and fast exciton diffusion. However, the dependence of their exciton properties on the dimensionality and thermodynamic conditions, presence of metal ions, and effects of chemical modifications to the PC systems is not yet fully understood. As a first step towards a more comprehensive theoretical understanding of the excitonic properties of Pc thin films, we model their low-temperature exciton absorption spectra by employing the Frenkel Hamiltonian. The latter is derived from quantum-chemical estimates of site energies and exciton–exciton couplings. The predicted exciton absorption spectra of octabutoxy phthalocyanine (H 2 OBPc) is found to be strongly dependent on the dimensionality of the model as well as the distance cutoff for including the monomer–monomer exciton coupling. We also caution that the widely used dipole–dipole approximation could substantially overestimate the excitonic coupling between different monomers compared to a more accurate evaluation using the respective transition densities.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Emergent interaction-induced topology in Bose-Hubbard ladders

We investigate the quantum many-body dynamics of bosonic atoms hopping in a two-leg ladder with strong on-site contact interactions. We observe that when the atoms are prepared in a staggered pattern with pairs of atoms on every other rung, singlon defects, i.e., rungs with only one atom, can localize due to an emergent topological model, even though the underlying model in the absence of interactions admits only topologically trivial states. This emergent topological localization results from the formation of a zero-energy edge mode in an effective lattice formed by two adjacent chains with alternating strong and weak hoping links (Su-Schrieffer-Heeger chains) and opposite staggering which interface at the defect position. Our findings open the opportunity to dynamically generate nontrivial topological behaviors without the need for complex Hamiltonian engineering. Published by the American Physical Society 2025

Wellnitz, David (ORCID:0000000349788938)↗
DOE OSTI2022

Digital Quantum Simulation of the Schwinger Model and Symmetry Protection with Trapped Ions

Tracking the dynamics of physical systems in real time is a prime application of quantum computers. Using a trapped-ion system with up to six qubits, we simulate the real-time dynamics of a lattice gauge theory in 1+1 dimensions, i.e., the lattice Schwinger model, and demonstrate nonperturbative effects such as pair creation for times much longer than previously accessible. We study the gate requirement of two formulations of the model using the Suzuki-Trotter product formula, as well as the trade-off between errors from the ordering of the Hamiltonian terms, the Trotter step size, and experimental imperfections. To mitigate experimental errors, a recent symmetry-protection protocol for suppressing coherent errors and a symmetry-inspired postselection scheme are applied. This work demonstrates the integrated theoretical, algorithmic, and experimental approach that is essential for efficient simulation of lattice gauge theories and other complex physical systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Simplified spin dependence in dark matter direct detection

The interactions of dark matter with Standard Model particles can be systematically studied in the language of effective field theories. We investigate dark matter interactions with Standard Model particles, including spin-dependent interactions, for direct detection experiments and demonstrate that, although the scattering rate generally depends on multiple types of material response functions, certain linear combinations of these material response functions vanish if the initial and final electronic states share the same Hamiltonian. We also find that several other response functions vanish in parity-symmetric materials, making these systems as simple as isotropic detectors in some respects. Finally, we present the scattering rate for an anisotropic, possibly chiral detector, for generic dark matter-electron spin interactions. These relations reduce the number of independent response functions needed, thereby simplifying the computational complexity for a broad class of dark matter models. Our results provide a complete and efficient toolkit for analyzing electron recoil signals in diverse detector materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Quantum Time Dynamics Mediated by the Yang–Baxter Equation and Artificial Neural Networks

Quantum computing shows great potential, but errors pose a significant challenge. This study explores new strategies for mitigating quantum errors using artificial neural networks (ANNs) and the Yang–Baxter equation (YBE). Unlike traditional error mitigation methods, which are computationally intensive, we investigate artificial error mitigation. We developed a novel method that combines ANNs for noise mitigation combined with the YBE to generate noisy data. This approach effectively reduces noise in quantum simulations, enhancing the accuracy of the results. The YBE rigorously preserves quantum correlations and symmetries in spin chain simulations in certain classes of integrable lattice models, enabling effective compression of quantum circuits while retaining linear scalability with the number of qubits. This compression facilitates both full and partial implementations, allowing the generation of noisy quantum data on hardware alongside noiseless simulations using classical platforms. By introducing controlled noise through the YBE, we enhance the data set for error mitigation. We train an ANN model on partial data from quantum simulations, demonstrating its effectiveness in mitigating errors in time-evolving quantum states, providing a scalable framework to enhance quantum computation fidelity, particularly in noisy intermediate-scale quantum (NISQ) systems. We demonstrate the efficacy of this approach by performing quantum time dynamics simulations using the Heisenberg XY Hamiltonian on real quantum devices.

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

Ground and excited states of even-numbered Hubbard ring at half-filling: comparison of the extended Gutzwiller approach with exact diagonalization

It remains a great challenge in condensed matter physics to develop a method to treat strongly correlated many-body systems with balanced accuracy and efficiency. We introduce an extended Gutzwiller (EG) method incorporating a manifold technique, which builds an effective manifold of the many-body Hilbert space, to describe the ground- and excited-state properties of strongly correlated electrons. Here we systematically apply an EG projector onto the ground and excited states of a non-interacting system. Diagonalization of the true Hamiltonian within the manifold formed by the resulting EG wavefunctions gives the approximate ground and excited states of the correlated system. To validate this technique, we implement it on even-numbered fermionic Hubbard rings at half-filling with periodic boundary conditions, and compare the results with the exact diagonalization (ED) method. The EG method is capable of generating high-quality ground and low-lying excited state wavefunctions, as evidenced by the high overlaps of wavefunctions between the EG and ED methods. Favorable comparisons are also achieved for other quantities including the total energy, the double occupancy, the total spin and the staggered magnetization. With the capability of accessing the excited states, the EG method can capture the essential features of the one-electron removal spectral function that contains contributions from states deep in the excited spectrum. Finally, we provide an outlook on the application of this method on large extended systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Quantum error mitigation for Fourier moment computation

Hamiltonian moments in Fourier space—expectation values of the unitary evolution operator under a Hamiltonian at different times—provide a convenient framework to understand quantum systems. They offer insights into the energy distribution, higher-order dynamics, response functions, correlation information, and physical properties. This paper focuses on the computation of Fourier moments within the context of a nuclear effective field theory on superconducting quantum hardware. The study integrates echo verification and noise renormalization into Hadamard tests using control reversal gates. These techniques, combined with purification and error suppression methods, effectively address quantum hardware decoherence. The analysis, conducted using noise models, reveals a significant reduction in noise strength by two orders of magnitude. Moreover, quantum circuits involving up to 266 gates over five qubits demonstrate high accuracy under these methodologies when run on IBM superconducting quantum devices. Published by the American Physical Society 2025

Kiss, Oriel (ORCID:0000000174613342)↗
DOE OSTI2026

New directions for joint neutrino oscillation measurements with T2K and NOvA

The first joint analysis of data from the NOvA and T2K neutrino oscillations experiments was published in 2025, offering the most precise measurements of the larger mass splitting $\Delta m_{32}^{2}$, the largest mixing angle $\theta_{23}$, and the CP-violating phase $\delta_{CP}$ available at the time. In addition to working towards a reanalysis with additional data collected since that analysis, the collaborations are now exploring possible constraints on BSM physics scenarios. This poster will discuss the potential of a joint measurement of parameters in a framework treating effective non-standard neutral-current neutrino-matter interactions, NC-NSI. Uniquely, the differing baselines and energies of T2K and NOvA allow strong constraints to be set on the electron-muon and electron-tau parameters of NSI contributions to the Hamiltonian, while at the same time maintaining good sensitivity to the standard 3-flavor neutrino oscillations parameters, including the CP phase.

Mikola, Veera [Glasgow U.]↗
DOE OSTI2022

Quantum Computing by Coherent Cooling

Interesting problems in quantum computation take the form of finding low-energy states of (pseudo)spin systems with engineered Hamiltonians that encode the problem data. Motivated by the practical possibility of producing very low-temperature spin systems, we propose and exemplify the possibility to compute by coupling the computational spins to a quantum coherent bath that serves as a heat sink. The quantum tunneling effect provides additional cooling channels to accelerate the cooling process. Here, we demonstrate both analytically and numerically that this strategy can achieve a quantum advantage in the unstructured search problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1980

Theoretical treatment of the spin-orbit coupling in the rare gas oxides NeO, ArO, KrO, and XeO

Off-diagonal spin-orbit matrix elements are calculated as a function of internuclear distance for the rare gas oxides NeO, ArO, KrO, and XeO using the full microscopic spin-orbit Hamiltonian, including all one- and two-electron integrals, and POL-CI wave functions comparable to those of Dunning and Hay (1977). A good agreement was found when comparing these results in detail with the calculations of Cohen, Wadt and Hay (1979) that utilize an effective one-electron one-center spin-orbit operator. For the rare gas oxide molecules, it is suggested that the numerical results are a more sensitive test of the wave functions (particularly to the extent of charge transfer) than the exact evaluation of all terms in the full spin-orbit operator.

Langhoff, S. R.↗
DOE OSTI2021

Fast inversion, preconditioned quantum linear system solvers, fast Green's-function computation, and fast evaluation of matrix functions

Preconditioning is the most widely used and effective way for treating ill-conditioned linear systems in the context of classical iterative linear system solvers. We introduce a quantum primitive called fast inversion, which can be used as a preconditioner for solving quantum linear systems. The key idea of fast inversion is to directly block encode a matrix inverse through a quantum circuit implementing the inversion of eigenvalues via classical arithmetics. We demonstrate the application of preconditioned linear system solvers for computing single-particle Green's functions of quantum many-body systems, which are widely used in quantum physics, chemistry, and materials science. We analyze the complexities in three scenarios: the Hubbard model, the quantum many-body Hamiltonian in the plane-wave-dual basis, and the Schwinger model. We also provide a method for performing Green's function calculation in second quantization within a fixed-particle manifold and note that this approach may be valuable for simulation more broadly. Aside from solving linear systems, fast inversion also allows us to develop fast algorithms for computing matrix functions, such as the efficient preparation of Gibbs states. Furthermore, we introduce two efficient approaches for such a task, based on the contour-integral formulation and the inverse transform, respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Nonperturbative matching between equal-time and lightcone quantization

We investigate the nonperturbative relation between lightcone (LC) and standard equal-time (ET) quantization in the context of λΦ4 theory in d = 2. We discuss the perturbative matching between bare parameters and the failure of its naive nonperturbative extension. We argue that they are nevertheless the same theory nonperturbatively, and that furthermore the nonperturbative map between bare parameters can be extracted from ET perturbation theory via Borel resummation of the mass gap. We test this map by using it to compare physical quantities computed using numerical Hamiltonian truncation methods in ET and LC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Real-time chiral dynamics at finite temperature from quantum simulation

In this study, we explore the real-time dynamics of the chiral magnetic effect (CME) at a finite temperature in the (1+1)-dimensional QED, the massive Schwinger model. By introducing a chiral chemical potential μ 5 through a quench process, we drive the system out of equilibrium and analyze the induced vector currents and their evolution over time. The Hamiltonian is modified to include the time-dependent chiral chemical potential, thus allowing the investigation of the CME within a quantum computing framework. We employ the quantum imaginary time evolution (QITE) algorithm to study the thermal states, and utilize the Suzuki-Trotter decomposition for the real-time evolution. This study provides insights into the quantum simulation capabilities for modeling the CME and offers a pathway for studying chiral dynamics in low-dimensional quantum field theories.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Efficient state preparation for the Schwinger model with a theta term

We present a comparison of different quantum state preparation algorithms and their overall efficiency for the Schwinger model with a theta term. While adiabatic state preparation is proved to be effective, in practice it leads to large gate counts to prepare the ground state. The quantum approximate optimization algorithm (QAOA) provides excellent results while keeping the counts small by design, at the cost of an expensive classical minimization process. We introduce a “blocked” modification of the Schwinger Hamiltonian to be used in the QAOA that further decreases the length of the algorithms as the size of the problem is increased. The rodeo algorithm (RA) provides a powerful tool to efficiently prepare any eigenstate of the Hamiltonian, as long as its overlap with the initial guess is large enough. We obtain the best results when combining the blocked QAOA ansatz and the RA, as this provides an excellent initial state with a relatively short algorithm without the need to perform any classical steps for large problem sizes. Published by the American Physical Society 2025

Bazavov, Alexei (ORCID:0000000321411901)↗
DOE OSTI2022

Time-dependent Hamiltonian Simulation of Highly Oscillatory Dynamics and Superconvergence for Schrödinger Equation

We propose a simple quantum algorithm for simulating highly oscillatory quantum dynamics, which does not require complicated quantum control logic for handling time-ordering operators. To our knowledge, this is the first quantum algorithm that is both insensitive to the rapid changes of the time-dependent Hamiltonian and exhibits commutator scaling. Our method can be used for efficient Hamiltonian simulation in the interaction picture. In particular, we demonstrate that for the simulation of the Schrödinger equation, our method exhibits superconvergence and achieves a surprising second order convergence rate, of which the proof rests on a careful application of pseudo-differential calculus. Numerical results verify the effectiveness and the superconvergence property of our method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1977

Variational calculations of vibrational properties of ozone

A variational method is used to obtain vibrational-rotational properties for ozone from an experimental quartic force field. Band positions, average structures, matrix elements for calculating infrared intensities, and effective rotational constants are reported for (O-16)3 and its O-18 isotopic species. Also, the degree to which the vibrational energies and properties are converged is investigated as a function of the basis set parameters and basis set size, and of the method of obtaining the Hamiltonian matrix elements. A convenient procedure for assigning the vibrational states is developed for variational vibrational wavefunction expansions.

Carney, G. D.↗