Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Quantum simulation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quantum Transduction with Abundant Elements for Cleaner Energy

This three-year project established a new approach to calculating crystal field coefficients for rare-earth elements in solids, especially for quantum applications such as transduction. Crystal field values of erbium doping several oxide hosts were presented. In addition stoichiometric materials, erbium oxide and cerium vanadate and phosphate, were simulated to understand their properties for quantum information. A fundamental enhancement to transduction enabled by magnon interaction was presented, along with magnon calculations in several oxide hosts and 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Voltage-Dependent First-Principles Simulation of Insertion of Chloride Ions into Al/Al 2 O 3 Interfaces Using the Quantum Continuum Approximation

Experiments have shown that pitting corrosion can develop in aluminum surfaces at potentials > − 0.5 V relative to the standard hydrogen electrode (SHE). Until recently, the onset of pitting corrosion in aluminum has not been rigorously explored at an atomistic scale because of the difficulty of incorporating a voltage into density functional theory (DFT) calculations. We introduce the Quantum Continuum Approximation (QCA) which self-consistently couples explicit DFT calculations of the metal-insulator and insulator-solution interfaces to continuum Poisson-Boltzmann electrostatic distributions describing the bulk of the insulating region. By decreasing the number of atoms necessary to explicitly simulate with DFT by an order of magnitude, QCA makes the first-principles prediction of the voltage of realistic electrochemical interfaces feasible. After developing this technique, we apply QCA to predict the formation energy of chloride atoms inserting into oxygen vacancies in Al(111)/α-Al 2 O 3 (0001) interfaces as a function of applied voltage. We predict that chloride insertion is only favorable in systems with a grain boundary in the Al 2 O 3 for voltages > − 0.2 V (SHE). Here our results roughly agree with the experimentally demonstrated onset of corrosion, demonstrating QCA's utility in modeling realistic electrochemical systems at reasonable computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Investigarion of the effects of a quantum dot crystal geometry on its brillouin spectrum

We develop a theoretical model and carry out simulation of Brillouin spectrum of three-dimensional (3D) quantum dot (QD) arrays with a high order of 3D periodicity, i.e. quantum dot crystals (QDC). The phonon spectrum of Ge/Si QDC is found from the numerical solution of the elasticity equation for the whole structure. The developed approach is valid for any QD shape and regimentation and allows to include disorder in consider at ion.

quantum dot arrays quantum dot crystal raman spect↗
DOE OSTI2022

Different Enzyme Conformations Induce Different Mechanistic Traits in HIV‐1 Protease

Abstract The influence of the dynamical flexibility of enzymes on reaction mechanisms is a cornerstone in biological sciences. In this study, we aim to 1) study the convergence of the activation free energy by using the first step of the reaction catalysed by HIV‐1 protease as a case study, and 2) provide further evidence for a mechanistic divergence in this enzyme, as two different reaction pathways were seen to contribute to this step. We used quantum mechanics/molecular mechanics molecular dynamics simulations, on four different initial conformations that led to different barriers in a previous study. Despite the sampling, the four activation free energies still spanned a range of 5.0 kcal ⋅ mol −1 . Furthermore, the new simulations did confirm the occurrence of an unusual mechanistic divergence, with two different mechanistic pathways displaying equivalent barriers. An active‐site water molecule is proposed to influence the mechanistic pathway.

Coimbra, João T. S.↗
DOE OSTI2026

Controlling Nb(IV) Defects in SrNbO 2 N Oxygen Evolution Photocatalyst by Ammonolysis With Dinitrogen–Ammonia Mixtures

Strontium niobium oxynitride (SrNbO 2 N) is a promising, corrosion resistant semiconductor for the visible light-driven water splitting reaction, a non-photovoltaic pathway to green hydrogen fuel. However, SrNbO 2 N materials made by ammonolysis usually contain Nb 4+ defect states that cause electron–hole recombination. Here, in this work, we demonstrate that such defects can be minimized by synthesizing SrNbO 2 N from metal oxides in a mixed 13%:87% (vol) NH 3 /N 2 atmosphere. According to electron paramagnetic resonance (EPR), SrNbO 2 N made in pure NH 3 contains paramagnetic impurities with g = 2.002 and 2.195, which can be assigned to lattice and surface Nb 4+ defects. These states also cause broad optical absorptions centered at 800 and 1020 nm, respectively, and the lattice defect produces a 1.55–1.63 eV signal in surface photovoltage spectra. The improved SrNbO 2 N contains five times fewer lattice Nb 4+ defects (8.95 × 10 15 cm −3 ), based on the integrated EPR signal intensity, and supports a water oxidation photocurrent of 1.07 mA cm −2 at 1.23 V versus RHE under simulated sunlight and an apparent quantum efficiency of 5.1% at 400 nm during photocatalytic oxygen evolution. Based on earlier results with LaTiO 2 N and BaTaO 2 N, dilution of NH 3 during synthesis appears generally beneficial to transition metal oxynitrides.

electron paramagnetic resonance↗
DOE OSTI2023

Nuclear–Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics

Hybrid quantum mechanical/molecular mechanical (QM/MM) methods allow simulations of chemical reactions in atomistic solvent and heterogeneous environments such as proteins. Herein, the nuclear–electronic orbital (NEO) QM/MM approach is introduced to enable the quantization of specified nuclei, typically protons, in the QM region using a method such as NEO-density functional theory (NEO-DFT). This approach includes proton delocalization, polarization, anharmonicity, and zero-point energy in geometry optimizations and dynamics. Expressions for the energies and analytical gradients associated with the NEO-QM/MM method, as well as the previously developed polarizable continuum model (NEO-PCM), are provided. Geometry optimizations of small organic molecules hydrogen bonded to water in either dielectric continuum solvent or explicit atomistic solvent illustrate that aqueous solvation can strengthen hydrogen-bonding interactions for the systems studied, as indicated by shorter intermolecular distances at the hydrogen-bond interface. We then performed a real-time direct dynamics simulation of a phenol molecule in explicit water using the NEO-QM/MM method. Furthermore, these developments and initial examples provide the foundation for future studies of nuclear–electronic quantum dynamics in complex chemical and biological environments.

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

The Energetic Origins of Pi–Pi Contacts in Proteins

Accurate potential energy models of proteins must describe the many different types of noncovalent interactions that contribute to a protein’s stability and structure. Pi–pi contacts are ubiquitous structural motifs in all proteins, occurring between aromatic and nonaromatic residues and play a nontrivial role in protein folding and in the formation of biomolecular condensates. Guided by a geometric criterion for isolating pi–pi contacts from classical molecular dynamics simulations of proteins, we use quantum mechanical energy decomposition analysis to determine the molecular interactions that stabilize different pi–pi contact motifs. We find that neutral pi–pi interactions in proteins are dominated by Pauli repulsion and London dispersion rather than repulsive quadrupole electrostatics, which is central to the textbook Hunter–Sanders model. This results in a notable lack of variability in the interaction profiles of neutral pi–pi contacts even with extreme changes in the dielectric medium, explaining the prevalence of pi-stacked arrangements in and between proteins. We also find interactions involving pi-containing anions and cations to be extremely malleable, interacting like neutral pi–pi contacts in polar media and like typical ion–pi interactions in nonpolar environments. Like-charged pairs such as arginine–arginine contacts are particularly sensitive to the polarity of their immediate surroundings and exhibit canonical pi–pi stacking behavior only if the interaction is mediated by environmental effects, such as aqueous solvation.

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

Vibronic coupling-driven symmetry breaking and solvation in the photoexcited dynamics of quadrupolar dyes

Quadrupolar dyes, such as acceptor–donor–acceptor molecules, are highly relevant for applications in nonlinear optics and photovoltaics. They are also versatile models for exploring photoinduced charge-transfer dynamics. The interplay between electronic and vibronic couplings in these molecules may break excited-state symmetry, resulting in intramolecular charge separation and pronounced solvatochromism. Experimentally, distinguishing the roles of intramolecular vibronic coupling and solvent reorganization for the initial charge-transfer dynamics has been challenging so far. Here we investigate a prototypical quadrupolar dye in polar and non-polar solvents using ultrafast pump–probe and two-dimensional electronic spectroscopy. Our results reveal that vibronic couplings initiate excited-state symmetry breaking during the first ~50 fs of the photoinduced charge transfer, whereas solvent-induced charge localization sets in at later times. Quantum dynamics and electronic structure simulations support our experimental findings. Our results reveal the details of solvation dynamics in photoexcited molecules and suggest strategies for their manipulation through vibronic couplings.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Off-resonant detection of domain wall oscillations using deterministically placed nanodiamonds

Abstract Nitrogen-vacancy (NV) centers in diamond offer a sensitive method of measuring the spatially localized dynamics of magnetization and associated spin textures in ferromagnetic materials. We use NV centers in a deterministically positioned nanodiamond to demonstrate off-resonant detection of microwave field-driven GHz-scale oscillations of a single domain wall (DW). The technique exploits the enhanced relaxation of NV center spins due to the broadband stray field noise generated by an oscillating DW pinned at an engineered defect in a lithographically patterned ferromagnetic nanowire. Discrepancies between the observed DW oscillation frequency and predictions from micromagnetic simulations suggest extreme sensitivity of DW dynamics to patterning imperfections such as edge roughness. These experiments and simulations identify potential pathways toward quantum spintronic devices that exploit current-driven DWs as nanoscale microwave generators for qubit control, greatly increasing the driving field at an NV center and thus drastically reducing the π pulse time.

Rable, Jeffrey↗
DOE OSTI2022

Dynamic signatures of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states in the adiabatic representation

Sodium hydride (NaH) in the gas phase presents a seemingly simple electronic structure making it a potentially tractable system for the detailed investigation of nonadiabatic molecular dynamics from both computational and experimental standpoints. The single vibrational degree of freedom, as well as the strong nonadiabatic coupling that arises from the excited electronic states taking on considerable ionic character, provides a realistic chemical system to test the accuracy of quasi-classical methods to model population dynamics where the results are directly comparable against quantum mechanical benchmarks. Here, using a simulated pump–probe type experiment, this work presents computational predictions of population transfer through the avoided crossings of NaH via symmetric quasi-classical Meyer–Miller (SQC/MM), Ehrenfest, and exact quantum dynamics on realistic, ab initio potential energy surfaces. The main driving force for population transfer arises from the ground vibrational level of the D 1 Σ + adiabatic state that is embedded in the manifold of near-dissociation C 1 Σ + vibrational states. When coupled through a sharply localized first-order derivative coupling most of the population transfers between t = 15 and t = 30 fs depending on the initially excited vibronic wavepacket. While quantum mechanical effects are expected due to the reduced mass of NaH, predictions of the population dynamics from both the SQC/MM and Ehrenfest models perform remarkably well against the quantum dynamics benchmark. Additionally, an analysis of the vibronic structure in the nonadiabatically coupled regime is presented using a variational eigensolver methodology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Simulation of the photodetachment spectra of the nitrate anion (NO 3 ₋ ) in the B ~ 2 E' energy range and non-adiabatic electronic population dynamics of NO 3

The photodetachment spectrum of the nitrate anion (NO 3 ₋ ) in the energy range of the NO 3 second excited state is simulated from first principles using quantum wave packet dynamics. The prediction at 10 K and 435 K relies on the use of an accurate full-dimensional fully coupled five state diabatic potential model utilizing an artificial neural network. The ability of this model to reproduce experimental spectra was demonstrated recently for the lower energy range. Analysis of the spectra indicates a weaker Jahn–Teller coupling compared to the first excited state. The detailed non-adiabatic dynamics is studied by computing the population dynamics. An ultra-fast non-statistical radiationless decay is found only among the Jahn–Teller components, which is followed by a slow statistical non-radiative decay among the different state manifolds. The latter is reproduced perfectly by a simple first order kinetics model. The dynamics in the second excited state is not affected by the presence of a conical intersection with the first excited state manifold.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multiqubit noise deconvolution and characterization

We present a noise deconvolution technique for obtaining noiseless expectation values of noisy observables at the output of multiqubit quantum channels. For any number of qubits or in the presence of correlations, our protocol applies to any mathematically invertible noise model, even when its inverse map is not physically implementable, i.e., when it is neither completely positive nor trace preserving. For a generic observable affected by Pauli noise it provides a quadratic speedup, always producing a rescaling of its Pauli basis components. We show that it is still possible to achieve the deconvolution while experimentally estimating the noise parameters, whenever these are unknown (bypassing resource-heavy techniques such as quantum process tomography). We provide a simulation, with examples for both Pauli and non-Pauli channels.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Isometric Tensor Network States in Two Dimensions

Tensor-network states (TNS) are a promising but numerically challenging tool for simulating two-dimensional (2D) quantum many-body problems. We introduce an isometric restriction of the TNS ansatz that allows for highly efficient contraction of the network. Here we consider two concrete applications using this ansatz. First, we show that a matrix-product state representation of a 2D quantum state can be iteratively transformed into an isometric 2D TNS. Second, we introduce a 2D version of the time-evolving block decimation algorithm for approximating of the ground state of a Hamiltonian as an isometric TNS-which we demonstrate for the 2D transverse field Ising model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Effective Gaps Are Not Effective: Quasipolynomial Classical Simulation of Obstructed Stoquastic Hamiltonians

All known examples suggesting an exponential separation between classical simulation algorithms and stoquastic adiabatic quantum computing (StoqAQC) exploit symmetries that constrain adiabatic dynamics to effective, symmetric subspaces. The symmetries produce large effective eigenvalue gaps, which in turn make adiabatic computation efficient. We present a classical algorithm to subexponentially sample from an effective subspace of any k -local stoquastic Hamiltonian H , without a priori knowledge of its symmetries (or near symmetries). Our algorithm maps any k -local Hamiltonian to a graph G = ( V , E ) with | V | = O (poly (n)) , where n is the number of qubits. Given the well-known result of Babai [Graph isomorphism in quasipolynomial time, in Proceedings of the Forty-Eighth Annual ACM Symposium on Theory of Computing (2016), pp. 684–697], we exploit graph isomorphism to study the automorphisms of G and arrive at an algorithm quasipolynomial in | V | for producing samples from effective subspace eigenstates of H . Our results rule out exponential separations between StoqAQC and classical computation that arise from hidden symmetries in k -local Hamiltonians. Our graph representation of H is not limited to stoquastic Hamiltonians and may rule out corresponding obstructions in nonstoquastic cases, or be useful in studying additional properties of k -local Hamiltonians.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Coherently coupled quantum oscillators for quantum reservoir computing

Here, we analyze the properties of a quantum system composed of two coherently coupled quantum oscillators and show through simulations that it fulfills the two properties required for reservoir computing: non-linearity and fading memory. We first show that the basis states of this system apply a set of nonlinear transformations on the input signals and thus can implement neurons. We then show that the system exhibits a fading memory that can be controlled by its dissipation rates. Finally we show that a strong coupling between the oscillators is important in order to ensure complex dynamics and to populate a number of basis state neurons that is exponential in the number of physical devices.

Dudas, Julien↗
DOE OSTI2022

cyqc

A collection of codes which implement quantum algorithms for correlated materials simulations.

Yao, Yongxin↗
DOE OSTI2022

Doppler-Free Saturation Spectroscopy (DFSS) for Magnetic and Electric Field Measurements in an FRC plasma

The Cooperative Research and Development Agreement (CRADA) between Oak Ridge National Laboratory (ORNL) and TAE Technologies (TAE) focused on a feasibility study of Doppler-free saturation spectroscopy (DFSS) as a diagnostic strategy to measure the internal magnetic and electric fields of TAE’s C-2W field-reversed configuration (FRC) fusion device. Non-perturbative measurements of magnetic and electric fields in the core of FRCs can provide critical information needed to constrain equilibrium models and for the continued advancement of the fusion research program at TAE. DFSS is a well-established, laser-based absorption spectroscopy technique used to suppress inhomogeneous (Doppler) broadening linewidths and reveal Zeeman/Stark split hyperfine structures of target emission lines. The collaboration involved the use of ORNL’s suite of experimentally validated quantum mechanical modelling codes to simulate theoretical atomic spectra for a variety of machine parameters and laser beam configurations. TAE’s expertise was heavily used to provide measurements/models of the required machine parameters needed as inputs to the simulations. Results of an all-encompassing error analysis demonstrate the favourable capabilities of the diagnostic and provided invaluable insights as to how DFSS can be best used to accurately measure internal B/E-fields in C-2W.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗