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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Minimal one-dimensional model of bad metal behavior from fast particle-hole scattering

A strongly interacting plasma of linearly dispersing electron and hole excitations in two spatial dimensions (2D), also known as a Dirac fluid, can be captured by relativistic hydrodynamics and shares many universal features with other quantum critical systems. Here, we propose a one-dimensional (1D) model to capture key aspects of the 2D Dirac fluid while including lattice effects and being amenable to nonperturbative computation. When interactions are added to the Dirac-like 1D dispersion without opening a gap, we show that this kind of irrelevant interaction is able to preserve Fermi-liquid-like quasiparticle features while relaxing a zero-momentum charge current via collisions between particle-hole excitations, leading to resistivity that is linear in temperature via a mechanism previously discussed for large-diameter metallic carbon nanotubes. We further provide a microscopic lattice model and obtain numerical results via density-matrix renormalization group simulations, which support the above physical picture. The limits on such fast relaxation at strong coupling are of considerable interest because of the ubiquity of bad metals in experiments.

1-dimensional systems↗
DOE OSTI2015

Combined use of computational chemistry and chemoinformatics methods for chemical discovery

Data analysis on numerical data by the computational chemistry calculations is carried out to obtain knowledge information of molecules. A molecular database is developed to systematically store chemical, electronic-structure, and knowledge-based information. The database is used to find molecules related to a keyword of “cancer”. Then the electronic-structure calculations are performed to quantitatively evaluate quantum chemical similarity of the molecules. Among the 377 compounds registered in the database, 24 molecules are found to be “cancer”-related. This set of molecules includes both carcinogens and anticancer drugs. The quantum chemical similarity analysis, which is carried out by using numerical results of the density-functional theory calculations, shows that, when some energy spectra are referred to, carcinogens are reasonably distinguished from the anticancer drugs. Therefore these spectral properties are considered of as important measures for classification.

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

Quantum simulation: From spin models to gauge-gravity correspondence

Quantum many-body systems with coherent and controllable interactions enable the realization of novel quantum materials, the quantum simulation of problems that cannot be simulated on classical computers, computational systems that are exponentially faster than existing classical algorithms, and the direct investigation of the conjectured duality between gravitational theories and quantum field theories. This project focusses on quantum phase transitions in strongly interacting many-body spin systems, and in particular on the dynamical evolution near the critical point and across the phase transition. The dynamics of a large quantum system containing more than 50 qubits is investigated in various critical regimes. In particular, the Kibble-Zurek transition has been characterized and critical exponents have been measured. Furthermore, quantum many-body scars have been observed and characterized for the first time. We are investigating the Kibble-Zurek mechanism in the quantum phase transition in one dimension from a disordered system to a system with ordering induced by Rydberg interactions between neighboring atoms. The Kibble-Zurek mechanism describes the formation of topological defects as a system evolves across a phase transitions, and is expected to apply to a large number of problems, including cosmology, where it should describe the structure of domain formation in the early universe.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Computational Nanophotonics: modeling optical interactions and transport in tailored nanosystem architectures

This report describes research by George Schatz and Mark Ratner that was done over the period 10/03-5/09 at Northwestern University. This research project was part of a larger research project with the same title led by Stephen Gray at Argonne. A significant amount of our work involved collaborations with Gray, and there were many joint publications as summarized later. In addition, a lot of this work involved collaborations with experimental groups at Northwestern, Argonne, and elsewhere. The research was primarily concerned with developing theory and computational methods that can be used to describe the interaction of light with noble metal nanoparticles (especially silver) that are capable of plasmon excitation. Classical electrodynamics provides a powerful approach for performing these studies, so much of this research project involved the development of methods for solving Maxwell’s equations, including both linear and nonlinear effects, and examining a wide range of nanostructures, including particles, particle arrays, metal films, films with holes, and combinations of metal nanostructures with polymers and other dielectrics. In addition, our work broke new ground in the development of quantum mechanical methods to describe plasmonic effects based on the use of time dependent density functional theory, and we developed new theory concerned with the coupling of plasmons to electrical transport in molecular wire structures. Applications of our technology were aimed at the development of plasmonic devices as components of optoelectronic circuits, plasmons for spectroscopy applications, and plasmons for energy-related applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Electric Field Control of Magnetic Skyrmion Helicity in a Centrosymmetric 2D van der Waals Magnet

Two-dimensional van der Waals magnets hosting topological magnetic textures, such as skyrmions, show promise for spintronics and quantum computing. Electrical control of these topological spin textures is crucial for enhancing operational performance and functionality. Here, using electron microscopy combined with in situ electric and magnetic biasing, we show that the skyrmion helicity in insulating Cr 2 Ge 2 Te 6 can be controlled by the direction of the external electric field applied during the field cooling process. The electric field-tuned helicity remains stable at low temperature, even amid variations in magnetic and electric fields. Our theoretical investigation reveals that nonzero Dzyaloshinskii-Moriya interactions between nearest neighbors, induced by the electric field, change their sign upon reversing the electric field direction, thereby facilitating helicity selection. The electrical control of magnetic helicity demonstrated in this study can be extended to other centrosymmetric skyrmion-hosting magnets, paving the way for future device designs in topological spintronics and quantum computing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Genetic algorithm applied to the optimization of quantum cascade lasers with second harmonic generation

A computational model for the optimization of the second order optical nonlinearities in GaInAs/AlInAs quantum cascade laser structures is presented. The set of structure parameters that lead to improved device performance was obtained through the implementation of the Genetic Algorithm. In the following step, the linear and second harmonic generation power were calculated by self-consistently solving the system of rate equations for carriers and photons. This rate equation system included both stimulated and simultaneous double photon absorption processes that occur between the levels relevant for second harmonic generation, and material-dependent effective mass, as well as band nonparabolicity, were taken into account. The developed method is general, in the sense that it can be applied to any higher order effect, which requires the photon density equation to be included. Specifically, we have addressed the optimization of the active region of a double quantum well In{sub 0.53}Ga{sub 0.47}As/Al{sub 0.48}In{sub 0.52}As structure and presented its output characteristics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Creation of an Fe 3 P Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations

The mineral schreibersite, e.g., Fe 3 P, is commonly found in iron-rich meteorites and could have served as an abiotic phosphorus source for prebiotic chemistry. However, atomistic calculations of its degradation chemistry generally require quantum simulation approaches, which can be too computationally cumbersome to study sufficient time and length scales for this process. In this regard, we have created a computationally efficient semiempirical quantum density functional tight binding (DFTB) model for iron and phosphorus-containing materials by adopting an existing semiautomated workflow that represents many-body interactions by linear combinations of Chebyshev polynomials. Here, we have utilized a relatively small training set to optimize a DFTB model that is accurate for schreibersite physical and chemical properties, including its bulk properties, surface energies, and water absorption. We then show that our model shows strong transferability to several iron phosphide solids as well as multiple allotropes of iron metal. Our resulting DFTB parametrization will allow us to interrogate schreibersite aqueous decomposition at longer time and length scales than standard quantum approaches, providing for more detailed investigations of its role in prebiotic chemistry on early Earth.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Nonzero Berry phase in quantum oscillations from giant Rashba-type spin splitting in LaTiO 3 /SrTiO 3 heterostructures

The manipulation of the spin degrees of freedom in a solid has been of fundamental and technological interest recently for developing high-speed, low-power computational devices. There has been much work focused on developing highly spin-polarized materials and understanding their behavior when incorporated into so-called spintronic devices. These devices usually require spin splitting with magnetic fields. However, there is another promising strategy to achieve spin splitting using spatial symmetry breaking without the use of a magnetic field, known as Rashba-type splitting. Here we report evidence for a giant Rashba-type splitting at the interface of LaTiO 3 and SrTiO 3 . Analysis of the magnetotransport reveals anisotropic magnetoresistance, weak anti-localization and quantum oscillation behavior consistent with a large Rashba-type splitting. It is surprising to find a large Rashba-type splitting in 3 d transition metal oxide-based systems such as the LaTiO 3 /SrTiO 3 interface, but it is promising for the development of a new kind of oxide-based spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Transport and chaos in lattice Sachdev-Ye-Kitaev models

We compute the transport and chaos properties of lattices of quantum Sachdev-Ye-Kitaev islands coupled by single fermion hopping, and with the islands coupled to a large number of local, low energy phonons. Furthermore, we find two distinct regimes of linear-in-temperature (T) resistivity, and describe the crossover between them. When the electron-phonon coupling is weak, we obtain the “incoherent metal” regime, where there is near-maximal chaos with front propagation at a butterfly velocity v B , and the associated diffusivity D chaos = $v$$^{2}_{B}$/(2πT) closely tracks the energy diffusivity. On the other hand, when the electron-phonon coupling is strong, and the linear resistivity is largely due to near-elastic scattering of electrons off nearly free phonons, we find that the chaos is far from maximal and spreads diffusively. We also describe the crossovers to low T regimes where the electronic quasiparticles are well defined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Compact representation and long-time extrapolation of real-time data for quantum systems using the ESPRIT algorithm

Representing real-time data as a sum of complex exponentials provides a compact form that enables both denoising and extrapolation. As a fully data-driven method, the Estimation of Signal Parameters via Rotational Invariance Techniques (ESPRIT) algorithm is agnostic to the underlying physical equations, making it broadly applicable to various observables and experimental or numerical setups. In this work, we consider applications of the ESPRIT algorithm primarily to extend real-time dynamical data from simulations of quantum systems. We evaluate ESPRIT's performance in the presence of noise and compare it to other extrapolation methods. We demonstrate its ability to extract information from short-time dynamics to reliably predict long-time behavior and determine the minimum time interval required for accurate results. We discuss how this insight can be leveraged in numerical methods that propagate quantum systems in time, and we show how ESPRIT can predict infinite-time values of dynamical observables, offering a purely data-driven approach to characterizing quantum phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Positive- and negative-frequency noise from an ensemble of two-level fluctuators

The analysis of charge noise based on the Bloch-Redfield treatment of an ensemble of dissipative two-level fluctuators generally results in a violation of the fluctuation-dissipation theorem. The standard Markov approximation (when applied to the two-level fluctuators coupled to a bath) can be identified as the main origin of this failure. The resulting decoherence rates only involve the bath response at the fluctuator frequency, and thus completely neglect the effects of frequency broadening. A systematic and computationally convenient way to overcome this issue is to employ the spectator-qubit method: by coupling an auxiliary qubit to the two-level fluctuator ensemble, an analytical approximation for S(ω) fully consistent with the fluctuation-dissipation theorem can be obtained. We discuss the resulting characteristics of the noise which exhibits distinct behavior over several frequency ranges, including a 1/f to 1/f2 crossover with a T3 temperature dependence of the crossover frequency.

2-dimensional systems↗
DOE OSTI2018

d -wave superconductivity in the presence of nearest-neighbor Coulomb repulsion

Dynamic cluster quantum Monte Carlo calculations for a doped two-dimensional extended Hubbard model are used to study the stability and dynamics of d-wave pairing when a nearest-neighbor Coulomb repulsion V is present in addition to the on-site Coulomb repulsion U. We find that d-wave pairing and the superconducting transition temperature Tc are only weakly suppressed as long as V does not exceed U/2. This stability is traced to the strongly retarded nature of pairing that allows the d-wave pairs to minimize the repulsive effect of V. When V approaches U/2, large momentum charge fluctuations are found to become important and to give rise to a more rapid suppression of d-wave pairing and T c than for smaller V.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Theoretical development and first-principles analysis of strongly correlated systems

A variety of quantum many-body methods have been developed for studying the strongly correlated electron systems. We have also proposed a computationally efficient and accurate approach, named the correlation matrix renormalization (CMR) method, to address the challenges. The initial implementation of the CMR method is designed for molecules which have theoretical advantages, including small size of system, manifest mechanism and strongly correlation effect such as bond breaking process. The theoretic development and benchmark tests of the CMR method are included in this thesis. Meanwhile, ground state total energy is the most important property of electronic calculations. We also investigated an alternative approach to calculate the total energy, and extended this method for magnetic anisotropy energy (MAE) of ferromagnetic materials. In addition, another theoretical tool, dynamical mean- field theory (DMFT) on top of the DFT , has also been used in electronic structure calculations for an Iridium oxide to study the phase transition, which results from an interplay of the d electrons' internal degrees of freedom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Strong Correlation DMRG and DFT

This project developed new ways to improve computer simulations of materials where electrons interact strongly with each other, a challenge for today’s most widely used method, density functional theory (DFT). We used an exact numerical method, the density matrix renormalization group (DMRG), to create highly accurate reference results for simple model systems, and used these to test DFT, prove when it will converge, and even train machine-learned functionals. We also invented new kinds of localized basis functions (“gausslets” and “multi-sliced gausslets”) and a “sliced-basis” approach that make high-accuracy simulations faster and more practical. These methods were applied to extended hydrogen systems, enabling the direct derivation of accurate low-energy models from first-principles calculations. We also introduced a new formalism, Conditional-Probability DFT, which could bypass traditional approximations. The tools and results from this work, including open-source software releases, will help scientists design and understand complex quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Strain-induced vertical self-organization of semiconductor quantum dots: A computational study

Atomistic strain simulations based on the valence force field method are employed to study the vertical arrangements of semiconductor quantum dot (QD) multilayers. The effects of the QD shape, dimensions, and materials parameters are systematically investigated, varying independently the following parameters: spacer width H, QD lateral spacing D, base b, and height h, slope of the side facets, elastic properties of the dot and the substrate materials, and lattice mismatch between the dot and the substrate. The transition between vertically aligned and anti-aligned structures is found to be determined mainly by the ratios H/D and b/D, as well as by the strain anisotropy of the substrate and to a lesser extent of the QD. The dependence on the QD height h is significant only for steep side facets and large aspect ratios h/b, and the effects of the lattice mismatch strain and the bulk elastic moduli are found to be negligible. The comparison with experimental data shows an excellent agreement with the results from the simulations, demonstrating that the presented analysis results in precise theoretical predictions for the vertical self-organization regime in a wide range of QD materials systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Quantum transport through the system of parallel quantum dots with Majorana bound states

We study the tunneling transport properties through a system of parallel quantum dots which are coupled to Majorana bound states (MBSs). The conductance and spectral function are computed using the retarded Green's function method based on the equation of motion. The conductance of the system is 2e{sup 2}/h at zero Fermi energy and is robust against the coupling between the MBSs and the quantum dots. The dependence of the Fermi energy on the spectral function is different for the first dot (dot1) than for the second dot (dot2) with fixed dot2-MBSs coupling. The influence of the Majorana bound states on the spectral function was studied for the series and parallel configurations of the system. It was found that when the configuration is in series, the Majorana bound states play an important role, resulting in a spectral function with three peaks. However, the spectral function shows two peaks when the system is in a parallel configuration. The zero Fermi energy spectral function is always 1/2 not only in series but also in the parallel configuration and robust against the coupling between the MBSs and the quantum dots. The phase diagram of the Fermi energy versus the quantum dot energy levels was also investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Qubit Assignment Using Time Reversal

As quantum computers with large numbers of qubits become increasingly available, experiments executed on a given device may not utilize all available qubits. In this case, the outcome of executing a quantum program will depend on the ability to efficiently select a subset of high-performing physical qubits. For any given quantum program and device there are many ways to assign physical qubits for execution of the program, and assignments will differ in performance due to the variability in quality across qubits and entangling operations on a single device. Evaluating the performance of each assignment using fidelity estimation introduces significant experimental overhead and will be infeasible for many applications, while relying on standard device benchmarks provides incomplete information about the performance of any specific program. Furthermore, the number of possible assignments grows combinatorially in the number of qubits on the device and in the program, motivating the use of heuristic optimization techniques. We demonstrate a practical solution to the problem of qubit assignment by using simulated annealing with a cost function based on the Loschmidt echo, a diagnostic that measures the reversibility of a quantum process. We provide theoretical justification for this choice of cost function by demonstrating that the optimal qubit assignment coincides with the optimal qubit assignment based on state fidelity in the weak error limit, and we provide experimental justification using diagnostics performed on Google’s superconducting qubit devices. We then establish the performance of simulated annealing for qubit assignment using classical simulations of noisy devices as well as optimization experiments performed on a quantum processor. Our results demonstrate that the use of Loschmidt echoes and simulated annealing provides a scalable and flexible approach to optimizing qubit assignment on near-term hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Graph-EAM: An Interpretable and Efficient Graph Neural Network Potential Framework

The development of deep learning interatomic potentials has enabled efficient and accurate computations in quantum chemistry and materials science, circumventing computationally expensive ab initio calculations. However, the huge number of learnable parameters in deep learning models and their complex architectures hinder physical interpretability and affect the robustness of the derived potential. In this work, we propose graph-EAM, a lightweight graph neural network (GNN) inspired by the empirical embedded atom method to model the interatomic potential of single-element structures. Four material systems: platinum, niobium, silicon, and amorphous-carbon, for which quantum simulation data sets are publicly available, are examined to demonstrate that graph-EAM can achieve high energy and force prediction accuracy-comparable or better than existing state-of-the-art machine learning models-with much fewer parameters. It is also shown that the explicit inclusion of the angular information via three-body atomic density increases the prediction accuracy. In conclusion, the accuracy and efficiency of potentials obtained from graph-EAM can help accelerate the molecular dynamics simulation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗