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Results for “quantum mechanical systems and processes”

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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Many-body reactive force field development for carbon condensation in C/O systems under extreme conditions

In this paper, we describe the development of a reactive force field for C/O systems under extreme temperatures and pressures, based on the many-body Chebyshev Interaction Model for Efficient Simulation (ChIMES). The resulting model, which targets carbon condensation under thermodynamic conditions of 6500 K and 2.5 g cm –3 , affords a balance between model accuracy, complexity, and training set generation expense. We show that the model recovers much of the accuracy of density functional theory for the prediction of structure, dynamics, and chemistry when applied to dissociative condensed phase systems at 1:1 and 1:2 C:O ratios, as well as molten carbon. Our C/O modeling approach exhibits a 104 increase in efficiency for the same system size (i.e., 128 atoms) and a linear system size scalability over standard quantum molecular dynamics methods, allowing the simulation of significantly larger systems than previously possible. We find that the model captures the condensed-phase reaction-coupled formation of carbon clusters implied by recent experiments, and that this process is susceptible to strong finite size effects. Overall, we find the present ChIMES model to be well suited for studying chemical processes and cluster formation at pressures and temperatures typical of shock waves. We expect that the present C/O modeling paradigm can serve as a template for the development of a broader high pressure–high temperature force-field for condensed phase chemistry in organic materials.

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

Mitigating Scattering in a Quantum System Using Only an Integrating Sphere

Strong quantum correlated sources are essential but delicate resources for quantum information science and engineering protocols. Decoherence and loss are the two main disruptive processes that lead to the loss of nonclassical behavior in quantum correlations. In quantum systems, scattering can contribute to both decoherence and loss. In this work, we present an experimental scheme capable of significantly mitigating the adverse impact of scattering in quantum systems. Our quantum system is composed of a two-mode squeezed light generated with the four-wave-mixing process in hot rubidium vapor and a scatterer is introduced to one of the two modes. An integrating sphere is then placed after the scatterer to recollect the scattered photons. We use mutual information between the two modes as the measure of quantum correlations and demonstrate a 47.5% mutual information recovery from scattering, despite an enormous photon loss of greater than 85%. Our scheme is the very first step toward recovering quantum correlations from disruptive random processes and thus has the potential to bridge the gap between proof-of-principle demonstrations and practical real-world implementations of quantum protocols. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Stimulated Emission from Below the Bandgap in Giant Quantum Shells

Colloidal semiconductor nanocrystals (NCs) have emerged as promising candidates for developing solution-processable optical gain media, with potential applications in integrated photonic circuits and lasers. However, the deployment of NCs in these technologies has been hindered by nonradiative Auger recombination of multiexciton states, which shortens the optical gain lifetime and reduces its spectral range. Here, we demonstrate that these limitations can be overcome by using giant colloidal quantum shells (g-QSs), comprising a quantum-confined CdSe shell grown over a large (~14 nm) CdS bulk core. Such bulk-nanoscale architecture minimizes exciton–exciton interactions, leading to suppressed Auger recombination and one of the broadest gain bandwidths reported for colloidal nanomaterials, spanning energies both above and, remarkably, below the bandgap. Ultrafast transient absorption and photoluminescence measurements demonstrate that the high-energy portion of optical gain arises from states containing more than 15 excitons per particle while the unusual sub-bandgap gain behaviour results from an Auger-assisted radiative recombination, a mechanism that has traditionally been viewed as a loss pathway. Altogether, these results reveal a unique gain regime associated with bulk-nanocrystal hybrid systems, which offers a promising path toward solution-processable light sources.

Absorption↗
DOE OSTI2023

Time, momentum, and energy resolved pump-probe tunneling spectroscopy of two-dimensional electron systems

Abstract Real-time probing of electrons can uncover intricate relaxation mechanisms and many-body interactions in strongly correlated materials. Here, we introduce time, momentum, and energy resolved pump-probe tunneling spectroscopy (Tr-MERTS). The method allows the injection of electrons at a particular energy and observation of their subsequent decay in energy-momentum space. Using Tr-MERTS, we visualize electronic decay processes, with lifetimes from tens of nanoseconds to tens of microseconds, in Landau levels formed in a GaAs quantum well. Although most observed features agree with simple energy-relaxation, we discovered a splitting in the nonequilibrium energy spectrum in the vicinity of a ferromagnetic state. An exact diagonalization study suggests that the splitting arises from a maximally spin-polarized state with higher energy than a conventional equilibrium skyrmion. Furthermore, we observe time-dependent relaxation of the splitting, which we attribute to single-flipped spins forming skyrmions. These results establish Tr-MERTS as a powerful tool for studying the properties of a 2DES beyond equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Non-Hermitian Quantum Mechanics Approach for Extracting and Emulating Continuum Physics Based on Bound-State-like Calculations

Here, this Letter introduces a unified emulation framework for studying continuum physics in finite quantum systems. Using a reduced basis method, we construct powerful emulators for the inhomogeneous Schrödinger equation that operate in a combined parameter space of complex energy (𝐸) and other inputs (𝜽). Within the space, the emulators simultaneously perform analytical continuation in 𝐸—extracting continuum physics from numerically simpler bound-state-like calculations—and interpolate this entire process across 𝜽. This yields a small, non-Hermitian system whose properties (e.g., resonances and scattering observables) can be rapidly predicted for any 𝜽. Crucially, the complex-𝐸 emulation provides a pathway to compute continuum observables for complex systems where advanced bound-state methods exist but direct continuum calculations are yet to be developed, while the 𝜽 emulation enables rapid parameter-space exploration and can be adapted to accelerate other existing continuum calculations. Demonstrations with two- and three-body systems highlight the method’s effectiveness and suggest its connection to (near-)optimal rational approximation. This Letter presents the key results, with further details reserved for a companion paper.

ab initio calculations↗
DOE OSTI2021

State predictive information bottleneck

We report the ability to make sense of the massive amounts of high-dimensional data generated from molecular dynamics simulations is heavily dependent on the knowledge of a low-dimensional manifold (parameterized by a reaction coordinate or RC) that typically distinguishes between relevant metastable states, and which captures the relevant slow dynamics of interest. Methods based on machine learning and artificial intelligence have been proposed over the years to deal with learning such low-dimensional manifolds, but they are often criticized for a disconnect from more traditional and physically interpretable approaches. To deal with such concerns, in this work we propose a deep learning based state predictive information bottleneck approach to learn the RC from high-dimensional molecular simulation trajectories. We demonstrate analytically and numerically how the RC learnt in this approach is connected to the committor in chemical physics and can be used to accurately identify transition states. A crucial hyperparameter in this approach is the time delay or how far into the future the algorithm should make predictions about. Through careful comparisons for benchmark systems, we demonstrate that this hyperparameter choice gives useful control over how coarse-grained we want the metastable state classification of the system to be. We thus believe that this work represents a step forward in systematic application of deep learning based ideas to molecular simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Reconstruction and uncertainty quantification of lattice Hamiltonian model parameters from observations of microscopic degrees of freedom

The emergence of scanning probe and electron beam imaging techniques has allowed quantitative studies of atomic structure and minute details of electronic and vibrational structure on the level of individual atomic units. These microscopic descriptors, in turn, can be associated with local symmetry breaking phenomena, representing the stochastic manifestation of the underpinning generative physical model. In this work, we explore the reconstruction of exchange integrals in the Hamiltonian for a lattice model with two competing interactions from observations of microscopic degrees of freedom and establish the uncertainties and reliability of such analysis in a broad parameter-temperature space. In contrast to other approaches, we specifically specify a loss function inherent to thermodynamic systems and utilize it to estimate uncertainty in simulated realizations of different models. As an ancillary task, we develop a machine learning approach based on histogram clustering to predict phase diagrams efficiently using a reduced descriptor space. We further demonstrate that reconstruction is possible well above the phase transition and in the regions of parameter space when the macroscopic ground state of the system is poorly defined due to frustrated interactions. This suggests that this approach can be applied to the traditionally complex problems of condensed matter physics such as ferroelectric relaxors and morphotropic phase boundary systems, spin and cluster glasses, and quantum systems once the local descriptors linked to the relevant physical behaviors are known.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Reaction-diffusive dynamics of number-conserving dissipative quantum state preparation

The use of dissipation for the controlled creation of nontrivial quantum many-body correlated states is of much fundamental and practical interest. What is the result of imposing number conservation, which, in closed system, gives rise to diffusive spreading? For this work, we investigate this question for a paradigmatic model of a two-band system, with dissipative dynamics aiming to empty one band and to populate the other, which had been introduced before for the dissipative stabilization of topological states. Going beyond the mean-field treatment of the dissipative dynamics, we demonstrate the emergence of a diffusive regime for the particle and hole density modes at intermediate length- and timescales, which, interestingly, can only be excited in nonlinear response to external fields. We also identify processes that limit the diffusive behavior of this mode at the longest length- and timescales. Strikingly, we find that these processes lead to a reaction-diffusion dynamics governed by the Fisher-Kolmogorov-Petrovsky-Piskunov equation, making the designed dark state unstable towards a state with a finite particle and hole density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Particle dynamics and geometric optics in Chern–Simons black holes

Highlights: • Black holes in Chern–Simons modified gravity have been studied. • The effects of the coupling constant of the Chern–Simons gravity on some physical quantities have been investigated. • The dependence of Hawking mass and Penrose process on the coupling constant is studied. • Rotation of the polarization vector is also studied for dependence on the Chern–Simons coupling constant. In this paper we study the effects of the coupling constant of the Chern–Simons modified gravity on some physical properties of black holes. The Hawking mass is one of the proposed definitions of quasilocal mass. We find that, for slowly rotating Chern–Simons black holes, the Hawking mass is independent of the coupling constant. Next, we show the dependence on the centre of mass energy, for two neutral colliding particles, of coupling constant and the rotation parameter. We also investigate energy extraction through Penrose process and find that the energy gain and efficiency of the Penrose process are independent of this coupling constant. Rotation of the polarization vector is also studied for dependence on the Chern–Simons coupling constant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Dynamics of skyrmion contraction and expansion in a magnetic film

Contraction and expansion of skyrmions in ferromagnetic films are investigated. In centrosymmetric systems, the dynamics of a collapsing skyrmion is driven by dissipation. The collapse time has a minimum on the damping constant. In systems with broken inversion symmetry, the evolution of skyrmions toward equilibrium size is driven by the Dzyaloshinskii–Moriya interaction. As a result, expressions describing the time dependence of the skyrmion size are derived and their implications for skyrmion-based information processing are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

MB-Fit: Software infrastructure for data-driven many-body potential energy functions

Many-body potential energy functions (MB-PEFs), which integrate data-driven representations of many-body short-range quantum mechanical interactions with physics-based representations of many-body polarization and long-range interactions, have recently been shown to provide high accuracy in the description of molecular interactions from the gas to the condensed phase. Here, we present MB-Fit, a software infrastructure for the automated development of MB-PEFs for generic molecules within the TTM-nrg (Thole-type model energy) and MB-nrg (many-body energy) theoretical frameworks. Besides providing all the necessary computational tools for generating TTM-nrg and MB-nrg PEFs, MB-Fit provides a seamless interface with the MBX software, a many-body energy and force calculator for computer simulations. Given the demonstrated accuracy of the MB-PEFs, particularly within the MB-nrg framework, we believe that MB-Fit will enable routine predictive computer simulations of generic (small) molecules in the gas, liquid, and solid phases, including, but not limited to, the modeling of quantum isomeric equilibria in molecular clusters, solvation processes, molecular crystals, and phase diagrams.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Ab initio ultrafast spin dynamics in solids

Spin relaxation and decoherence is at the heart of spintronics and spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin relaxation of general solids including necessary scattering pathways and are capable of nanosecond to millisecond simulation time are urgently needed. We present a first-principles real-time density-matrix approach based on Lindblad dynamics to simulate ultrafast spin dynamics for general solid-state systems. Through the complete first-principles descriptions of pump, probe, and scattering processes including electron-phonon, electron-impurity, and electron-electron scatterings with self-consistent electronic spin-orbit couplings, our method can directly simulate the ultrafast pump-probe measurements for coupled spin and electron dynamics over nanoseconds at any temperatures and doping levels. We first apply this method to a prototypical system GaAs and obtain excellent agreement with experiments. We found that the relative contributions of different scattering mechanisms and phonon modes differ considerably between spin and carrier relaxation processes. In sharp contrast to previous work based on model Hamiltonians, we point out that the electron-electron scattering is negligible at room temperature but becomes dominant at low temperatures for spin relaxation in n-type GaAs. We further examine ultrafast dynamics in novel spin-valleytronic materials: monolayer and bilayer WSe 2 with realistic defects. We find that spin relaxation is highly sensitive to local symmetry and chemical bonds around defects. For the bilayer WSe 2 , we identify the scattering pathways in ultrafast dynamics and determine relevant dynamical properties, essential to its utilization of unique spin-valley-layer locking effects. In conclusion, our work provides a predictive computational platform for spin dynamics in solids, which has potential for designing new materials ideal for spintronics and quantum information technology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Detection of photon statistics and multimode field correlations by Raman processes

Glauber’s g (2) -function provides a common measure of quantum field statistics through two-photon coincidence counting in Hanbury Brown–Twiss measurements. Here, we propose to use nonlinear optical signals as a tool for the characterization of quantum light. In particular, we show that Raman measurements provide an alternative direct probe for a different component of the four-point correlation function underlying the g (2) -function. We illustrate this capacity for a specific quantum state obtained from a frequency conversion process. Our work points out how the analysis of controlled optical nonlinear processes can provide an alternative window toward the analysis of quantum light sources.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Spin-Coherent Transport under Strong Spin-Orbit Interaction (Final Technical Report)

The major goals of the project consisted of acquiring insight in spin-dependent quantum coherent electronic transport phenomena arising from spin-orbit interaction, via experiments on semiconductor heterostructures and thin film semimetals patterned into mesoscopic and nanoscale geometries. The solid-state physics findings contain insight potentially useful for the creation of new quantum states of matter, for spin operations in quantum information processing, for future spin electronics, and for other future functionalities of power-saving electronic devices. The subject was of fundamental interest, but was also of long-term applied interest for quantum devices, spintronics devices, and general electronic devices. The experiments were conducted by low-temperature electronic magnetotransport in nanoscale structures of length scales similar to the quantum phase- and spin-coherence lengths and the carrier mean-free paths in the materials. Emphasis was placed on quantum coherence and spin coherence, to understand coherent spin-dependent electronic processes, on transport of electrons with very long mean-free path (ballistic transport), on the transfer of electron spin to nuclear spin (dynamic nuclear spin polarization in bismuth), and on the study of materials with quantum states emerging from spin-orbit interaction and electron-electron interaction (bismuth iridates). In two-dimensional electron systems in quantum wells of the narrow-bandgap semiconductors InAs and InGaAs the objectives included the characterization of quantum states arising from the Aharonov-Casher quantum-mechanical phase as an electromagnetic dual of the Aharonov-Bohm phase. Objectives also included quantum electronic transport at the mesoscopic scale on the semimetal bismuth in thin film form, and particularly on its strongly spin-orbit coupled surface states. An almost-strain-free method was developed to grow high-quality bismuth thin films. Devices fabricated on these films were then used to study a novel nuclear spin torque, whereby the bismuth carrier spin was transferred to the bismuth nuclei by the agency of both spin-orbit interaction and hyperfine interaction. Aspects of ballistic transport were studied in GaAs/AlGaAs heterostructures of very high mobility, and a hitherto unsuspected similarity was discovered between ballistic transport and hydrodynamic transport, of potential use in future power-saving electronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

On-Chip Cavity Electroacoustics Using Lithium Niobate Phononic Crystal Resonators

Mechanical systems are pivotal in quantum technologies because of their long coherent time and versatile coupling to qubit systems. So far, the coherent and dynamic control of gigahertz-frequency mechanical modes mostly relies on optomechanical coupling and piezoelectric coupling to superconducting qubits. Here, we demonstrate on-chip cavity electroacoustic dynamics using our microwave-frequency electrically modulated phononic crystal resonators on lithium niobate. Leveraging the high dispersion of phononic crystal, our acoustic modes space unevenly in the frequency spectrum, emulating atomic energy levels. Atomiclike transitions between different acoustic modes are selectively achieved by applying electrical fields to modulate acoustic modes via the nonlinear piezoelectricity of lithium niobate. Among two modes, we demonstrate Autler-Townes splitting, ac Stark shift, and Rabi oscillation with a maximum cooperativity of 4.18. Extending to three modes, we achieve nonreciprocal frequency conversions with an isolation up to 20 dB. Nonreciprocity can be tuned by the time delay between the two modulating pulses. Finally, our cavity electroacoustic platform could find broad applications in sensing, microwave signal processing, acoustic computing, and quantum acoustics.

Rabi model↗
DOE OSTI2021

Anomalous ultrafast all-optical Hall effect in gapped graphene

We propose an ultrafast all-optical anomalous Hall effect in two-dimensional (2D) semiconductors of hexagonal symmetry such as gapped graphene (GG), transition metal dichalcogenides (TMDCs), and hexagonal boron nitride (h-BN). To induce such an effect, the material is subjected to a sequence of two strong-field single-optical-cycle pulses: A chiral pump pulse followed within a few femtoseconds by a probe pulse linearly polarized in the armchair direction of the 2D lattice. Due to the effect of topological resonance, the first (pump) pulse induces a large chirality (valley polarization) in the system, while the second pulse generates a femtosecond pulse of the anomalous Hall current. The proposed effect is fundamentally the fastest all-optical anomalous Hall effect possible in nature. It can be applied to ultrafast all-optical storage and processing of information, both classical and quantum.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Nuclear–Electronic Orbital General Rate Theory: Predicting Hydrogen Kinetic Isotope Effects in the Deep Tunneling Regime

Hydrogen transfer is a critical component of many chemical and biological processes. The ratio of rate constants for hydrogen and deuterium transfer defines the H/D kinetic isotope effect (KIE), which is a powerful tool for elucidating hydrogen transfer mechanisms. Interpretation of experimental H/D KIEs relies on accurate and affordable computational methods. However, due to their light mass, hydrogen and deuterium can undergo tunneling, which is challenging to describe in multidimensional molecular systems. Herein, we introduce the nuclear–electronic orbital general rate theory (NEO-GRT), which enables the efficient prediction of H/D KIEs based on full-dimensional molecular quantum chemistry calculations. The NEO-GRT approach describes the hydrogen transfer rate constant with a general expression that spans the vibrationally adiabatic and nonadiabatic hydrogen tunneling regimes. The input quantities are computed using NEO density functional theory, which treats the transferring hydrogen or deuterium nucleus quantum mechanically on the same level as the electrons. We investigate two intramolecular proton transfer reactions in organic molecules at temperatures down to 50 K to evaluate the performance of NEO-GRT by comparison to transition state theory and ring-polymer instanton theory. The KIEs computed with NEO-GRT agree with those calculated using ring-polymer instanton theory for the full-dimensional molecular systems at the same level of electronic structure theory. This agreement indicates that NEO-GRT captures the deep hydrogen tunneling effects, in contrast to transition state theory, which neglects such effects. Given its relatively low computational cost, NEO-GRT is a promising approach for predicting H/D KIEs in large organic and organometallic systems.

Hydrogen↗
DOE OSTI2020

Active- and transfer-learning applied to microscale-macroscale coupling to simulate viscoelastic flows

Active- and transfer-learning are applied to microscale dynamics of polymer flows for the multiscale discovery of effective constitutive approximations required in viscoelastic flow simulation. The result is macroscopic rheology directly connected to a microstructural model. Micro and macroscale simulations are adaptively coupled by means of Gaussian process regression (GPR) to run the expensive microscale computations only as necessary. This multiscale method is demonstrated with flows of a polymer solution as a model system. At the microscale level dissipative particle dynamics (DPD) is employed to model the fluid as a suspension of bead-spring micro-structures subjected to steady shear flow. The results yield the non-Newtonian viscosity and the first normal stress difference at strain rates as training data used in a GPR model. DPD parameters are calibrated with respect to experimental data for a real polymer solution. Compliance with these data requires adjustment of the DPD model's cutoff radius, which then becomes a function of the second invariant of the strain rate tensor. The FENE-P model is chosen for the macroscale description using the spectral element method (SEM) to simulate channel flow and flow past a circular cylinder. The DPD results at the lowest possible shear strain rate yield an estimate of the zero-shear rate viscosity, which allows the initiation of the macroscale flow by SEM as a Newtonian fluid. The resulting strain-rate field is surveyed to determine additional shear strain rate sampling points for the DPD system. This new information allows an initial fitting of parameters of the constitutive equation followed by new SEM simulations at the macroscale. Additionally, guided by active-learning GPR to select new sampling points, this process continues until convergence is achieved. The effectiveness of this new simulation paradigm for viscoelastic flows is tested with different macroscale operating conditions. The effective closure learned in the channel simulation is then transferred directly to the flow past a circular cylinder at low Reynolds number, where the results show that only two additional DPD simulations are required to achieve a satisfactory constitutive model. With an increase of the Reynolds number, the active-learning scheme automatically detects the inaccuracy of the learned constitutive model, and initiates additional DPD simulations for the extra data needed to once again close the microscale-macroscale coupled system. This new paradigm of active- and transfer-learning for multiscale modeling is readily applicable to other microscale-macroscale coupled simulations of complex fluids and other materials. Furthermore, the coupling between microscale and macroscale solvers can be seamlessly implemented with our open source multiscale universal interface (MUI) library.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗