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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Breakdown of helical edge state topologically protected conductance in time-reversal-breaking excitonic insulators

Gapless helical edge modes are a hallmark of the quantum spin Hall effect. Protected by time-reversal symmetry, each edge contributes a quantized zero-temperature conductance quantum G 0 ≡ e 2 /h. However, the experimentally observed conductance in WT e2 decreases below G 0 per edge already at edge lengths around 100 nm, even in the absence of explicit time-reversal breaking due to an external field or magnetic impurities. Here we show how a time-reversal breaking excitonic condensate with a spin-spiral order that can form in WT e2 leads to the breakdown of conductance quantization. We perform Hartree-Fock calculations to compare time-reversal breaking and preserving excitonic insulators. Using these mean-field models we demonstrate via quantum transport simulations that weak nonmagnetic disorder reproduces the edge length scaling of resistance observed in the experiments. We complement this by analysis in the Luttinger liquid picture, shedding additional light on the mechanism behind the quantization breakdown.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Superconducting proximity effect in a transparent van der Waals superconductor-metal junction

Here, we report on Andreev reflections at clean NbSe 2 -bilayer graphene junctions. The high transparency of the junction, which manifests as a large conductance enhancement of up to 1.8, enables us to see clear evidence of a proximity-induced superconducting gap in bilayer graphene and two Andreev reflections through a vertical NbSe 2 -graphene and a lateral graphene-graphene junction, respectively. Quantum transport simulations capture the complexity of the experimental data and illuminate the impact of various microscopic parameters on the transmission of the junction. Our work establishes the practice and understanding of an all-van-der-Waals, high-performance superconducting junction. The realization of a highly transparent proximized graphene-graphene junction opens up possibilities to engineer emergent quantum phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Simulating and Optimizing Quantum State Transport

The goal of this project was to produce an accurate simulator of the “pitch and catch” process of sending quantum states between SRF cavities, and to find a method for optimizing the control pumps. We developed a program in C++ to integrate the equations of motion with high speed and precision, and used this as a basis for finding an optimal control function to maximize the state transfer efficiency. To demonstrate this we have shown an example of an optimal drive function and the resulting system dynamics, as well as a heat map of the cost function for a range of drive amplitudes.

Weston, Jacob↗
DOE OSTI2024

Problem-tailored Simulation of Energy Transport on Noisy Quantum Computers

The transport of conserved quantities like spin and charge is fundamental to characterizing the behavior of quantum many-body systems. Numerically simulating such dynamics is generically challenging, which motivates the consideration of quantum computing strategies. However, the relatively high gate errors and limited coherence times of today's quantum computers pose their own challenge, highlighting the need to be frugal with quantum resources. In this work we report simulations on quantum hardware of infinite-temperature energy transport in the mixed-field Ising chain, a paradigmatic many-body system that can exhibit a range of transport behaviors at intermediate times. We consider a chain with L = 12 sites and find results broadly consistent with those from ideal circuit simulators over 90 Trotter steps, containing up to 990 entangling gates. To obtain these results, we use two key problem-tailored insights. First, we identify a convenient basis – the Pauli Y basis – in which to sample the infinite-temperature trace and provide theoretical and numerical justifications for its efficiency relative to, e.g., the computational basis. Second, in addition to a variety of problem-agnostic error mitigation strategies, we employ a renormalization strategy that compensates for global nonconservation of energy due to device noise. We discuss the applicability of the proposed sampling approach beyond the mixed-field Ising chain and formulate a variational method to search for a sampling basis with small sample-to-sample fluctuations for an arbitrary Hamiltonian. This opens the door to applying these techniques in more general models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1992

Simulation of electron transport in quantum well devices

Double barrier resonant tunneling diodes (DBRTD) have received much attention as possible terahertz devices. Despite impressive experimental results, the specifics of the device physics (i.e., how the electrons propagate through the structure) are only qualitatively understood. Therefore, better transport models are warranted if this technology is to mature. In this paper, the Lattice Wigner function is used to explain the important transport issues associated with DBRTD device behavior.

Miller, D. R.↗
NASA NTRS2001

Simulations of Resonant Intraband and Interband Tunneling Spin Filters

This viewgraph presentation reviews resonant intraband and interband tunneling spin filters It explores the possibility of building a zero-magnetic-field spin polarizer using nonmagnetic III-V semiconductor heterostructures. It reviews the extensive simulations of quantum transport in asymmetric InAs/GaSb/AlSb resonant tunneling structures with Rashba spin splitting and proposes a. new device concept: side-gated asymmetric Resonant Interband Tunneling Diode (a-RITD).

resonant tunneling↗
DOE OSTI2020

Quantum Non-Equilibrium Dynamics Prediction of Electronic Transport Coefficients in Non-Linear Regimes

The goal of this work was to develop unique LLNL capabilities for the computational prediction of electrical, optical and thermal transport properties from quantum simulations. Using a recently developed theory of microscopic quantum transport, we were able to model compressed metallic hydrogen and it’s non-linear and out-of-equilibrium contributions in electrical and thermal transport. This theory was implemented in the open-source, real-space time-dependent density functional theory code Octopus. This model is general and widely applicable to high energy density systems that are important to LLNL and NNSA mission areas.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2003

Quantum and semi-classical transport in NEMO 1-D

The coupling of the fundamentally quantum mechanical nanoelectronic transport simulation through resonant tunneling diodes to semi-classical drift diffusion in the contacts is demonstrated.

quantum transport semi-classical transport tunneli↗
DOE OSTI2026

Ab Initio Polariton Transport Dynamics with the Classical Path Approximation

We present an ab initio framework for simulating polariton transport dynamics based on the classical path approximation (CPA). The quantum dynamics of polariton transport involves simulating many electronic degrees of freedom, making a fully ab initio dynamics simulation computationally expensive. We demonstrate that the CPA, which removes the need for excited-state nuclear gradients, is well-suited for polaritonic systems because collective light–matter coupling leads to vanishing excited-state forces. Benchmark comparisons between CPA and full evaluation of the excited-state forces show excellent agreement for polariton transport results in model light–matter systems such as polariton group velocities and mean-squared displacements. Ab initio simulations of polariton transport using CPA reproduce key physical trends that are observed in experiments with BODIPY molecules. Our work establishes the CPA as a highly efficient tool for ab initio investigations of transport and energy flow in hybrid light–matter systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Delocalized Excitation Transfer in Open Quantum Systems with Long-Range Interactions

The interplay between coherence and system-environment interactions is at the basis of a wide range of phenomena, from quantum information processing to charge and energy transfer in molecular systems, biomolecules, and photochemical materials. In this work, we use a Frenkel exciton model with long-range interacting qubits coupled to a damped collective bosonic mode to investigate vibrationally assisted transfer processes in donor-acceptor systems featuring internal substructures analogous to light-harvesting complexes. We find that certain delocalized excitonic states maximize the transfer rate and that the entanglement is preserved during the dissipative transfer over a wide range of parameters. We investigate the reduction in transfer caused by static disorder, white noise, and finite temperature and study how transfer efficiency scales as a function of the number of dimerized monomers and the component number of each monomer, finding which excitonic states lead to optimal transfer. Finally, we provide a realistic experimental setting to realize this model in analog trapped-ion quantum simulators. Analog quantum simulation of systems comprising many and increasingly complex monomers could offer valuable insights into the design of light-harvesting materials, particularly in the nonperturbative intermediate parameter regime examined in this study, where classical simulation methods are resource intensive.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2000

Efficient Multi-Dimensional Simulation of Quantum Confinement Effects in Advanced MOS Devices

We investigate the density-gradient (DG) transport model for efficient multi-dimensional simulation of quantum confinement effects in advanced MOS devices. The formulation of the DG model is described as a quantum correction to the classical drift-diffusion model. Quantum confinement effects are shown to be significant in sub-100nm MOSFETs. In thin-oxide MOS capacitors, quantum effects may reduce gate capacitance by 25% or more. As a result, the inclusion or quantum effects in simulations dramatically improves the match between C-V simulations and measurements for oxide thickness down to 2 nm. Significant quantum corrections also occur in the I-V characteristics of short-channel (30 to 100 nm) n-MOSFETs, with current drive reduced by up to 70%. This effect is shown to result from reduced inversion charge due to quantum confinement of electrons in the channel. Also, subthreshold slope is degraded by 15 to 20 mV/decade with the inclusion of quantum effects via the density-gradient model, and short channel effects (in particular, drain-induced barrier lowering) are noticeably increased.

Biegel, Bryan A.↗
NASA NTRS2000

Efficient Multi-Dimensional Simulation of Quantum Confinement Effects in Advanced MOS Devices

We investigate the density-gradient (DG) transport model for efficient multi-dimensional simulation of quantum confinement effects in advanced MOS devices. The formulation of the DG model is described as a quantum correction ot the classical drift-diffusion model. Quantum confinement effects are shown to be significant in sub-100nm MOSFETs. In thin-oxide MOS capacitors, quantum effects may reduce gate capacitance by 25% or more. As a result, the inclusion of quantum effects may reduce gate capacitance by 25% or more. As a result, the inclusion of quantum effects in simulations dramatically improves the match between C-V simulations and measurements for oxide thickness down to 2 nm. Significant quantum corrections also occur in the I-V characteristics of short-channel (30 to 100 nm) n-MOSFETs, with current drive reduced by up to 70%. This effect is shown to result from reduced inversion charge due to quantum confinement of electrons in the channel. Also, subthreshold slope is degraded by 15 to 20 mV/decade with the inclusion of quantum effects via the density-gradient model, and short channel effects (in particular, drain-induced barrier lowering) are noticeably increased.

Biegel, Bryan A.↗