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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Quantum confinement in transition metal oxide quantum wells

We report on the quantum confinement in SrTiO{sub 3} (STO) quantum wells (QWs) grown by molecular beam epitaxy. The QW structure consists of LaAlO{sub 3} (LAO) and STO layers grown on LAO substrate. Structures with different QW thicknesses ranging from two to ten unit cells were grown and characterized. Optical properties (complex dielectric function) were measured by spectroscopic ellipsometry in the range of 1.0 eV–6.0 eV at room temperature. We observed that the absorption edge was blue-shifted by approximately 0.39 eV as the STO quantum well thickness was reduced to two unit cells. This demonstrates that the energy level of the first sub-band can be controlled by the QW thickness in a complex oxide material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Quantum Yield Heterogeneity among Single Nonblinking Quantum Dots Revealed by Atomic Structure-Quantum Optics Correlation

Physical variations in colloidal nanostructures give rise to heterogeneity in expressed optical behavior. This correlation between nanoscale structure and function demands interrogation of both atomic structure and photophysics at the level of single nanostructures to be fully understood. In this paper, by conducting detailed analyses of fine atomic structure, chemical composition, and time-resolved single-photon photoluminescence data for the same individual nanocrystals, we reveal inhomogeneity in the quantum yields of single nonblinking “giant” CdSe/CdS core/shell quantum dots (g-QDs). We find that each g-QD possesses distinctive single exciton and biexciton quantum yields that result mainly from variations in the degree of charging, rather than from volume or structure inhomogeneity. We further establish that there is a very limited nonemissive “dark” fraction (<2%) among the studied g-QDs and present direct evidence that the g-QD core must lack inorganic passivation for the g-QD to be “dark”. Finally and therefore, in contrast to conventional QDs, ensemble photoluminescence quantum yield is principally defined by charging processes rather than the existence of dark g-QDs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits

The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource requirements for simulating quantum systems, quantum chemistry has long been recognized as a natural candidate for quantum computation. This perspective focuses on identifying scientifically meaningful use cases where early fault-tolerant quantum computers, which are considered to be equipped with approximately 25-100 logical qubits, could deliver tangible impact. While recent advances in classical computing have pushed the boundaries of tractable simulations to unprecedented scales, this logical-qubit regime represents the first window where quantum devices can pursue qualitatively distinct strategies, such as polynomial-scaling phase estimation, direct simulation of quantum dynamics, and active-space embedding, that remain challenging for classical solvers, such as multireference charge-transfer and conical-intersection states central to photochemistry and materials design. We highlight near-term opportunities in algorithm and software design, discuss representative chemical problems suited for quantum acceleration, and propose strategic roadmaps and collaborative pathways for advancing practical quantum utility in quantum chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Simulating 0+1 Dimensional Quantum Gravity on Quantum Computers: Mini-Superspace Quantum Cosmology and the World Line Approach in Quantum Field Theory

Quantum computers are promising candidates to radically expand the domain of computational science by their increased computing power and more effective algorithms. In particular, quantum computing could have a tremendous impact on the field of quantum cosmology. The goal of quantum cosmology is to describe the evolution of the universe through the Wheeler-DeWitt equation or path integral methods without having to first formulate a full theory of quantum gravity. The quantum computer provides an advantage in this endeavor because it can perform path integrals directly in Lorentzian space and does not require constructing contour integrations in Euclidean gravity. Also, quantum computers can provide advantages in systems with fermions which are difficult to simulate on classical computers. In this study, we first employed classical computational methods to analyze a Friedmann-Robertson-Walker mini-superspace with a scalar field and visualize the calculated wavefunction of the universe for a variety of different values of the curvature of the universe and the cosmological constant. We then used IBM’s Quantum Information Science Kit Python library and the variational quantum eigensolver algorithm to study the same systems on a quantum computer. The framework was extended to the world line approach to quantum field theory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and The Double Unitary Coupled-Cluster approach

Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In modeling second-quantized problems, the biggest challenge confronted is that the number of qubits scales linearly with the size of molecular basis. This poses a significant limitation on the size of the basis sets and the number of correlated electrons included in quantum simulations of chemical processes. To address this issue and to enable more realistic simulations on NISQ computers, we employ the double unitary coupled-cluster (DUCC) method to effectively downfold correlation effects into the reduced-size orbital space, commonly referred to as the active space. Using downfolding techniques, we demonstrate that properly constructed effective Hamiltonians can capture the effect of the whole orbital space in small-size active spaces. Combining the downfolding pre-processing technique with the Variational Quantum Eigensolver, we solve for the ground-state energy of H2 and Li2 in the cc-pVTZ basis using the DUCC-reduced active spaces. We compare these results to full configuration-interaction and high-level coupled-cluster reference calculations.

quantum computing, variational quantum solver, cou↗
DOE OSTI2020

Quantum simulation of hyperbolic space with circuit quantum electrodynamics: From graphs to geometry

We show how quantum many-body systems on hyperbolic lattices with nearest-neighbor hopping and local interactions can be mapped onto quantum field theories in continuous negatively curved space. Here, the underlying lattices have recently been realized experimentally with superconducting resonators and therefore allow for a table-top quantum simulation of quantum physics in curved background. Our mapping provides a computational tool to determine observables of the discrete system even for large lattices, where exact diagonalization fails. As an application and proof of principle we quantitatively reproduce the ground state energy, spectral gap, and correlation functions of the noninteracting lattice system by means of analytic formulas on the Poincaré disk, and show how conformal symmetry emerges for large lattices. This sets the stage for studying interactions and disorder on hyperbolic graphs in the future. Importantly, our analysis reveals that even relatively small discrete hyperbolic lattices emulate the continuous geometry of negatively curved space, and thus can be used to experimentally resolve fundamental open problems at the interface of interacting many-body systems, quantum field theory in curved space, and quantum gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Rescuing a Quantum Phase Transition with Quantum Noise

In this work, we show that placing a quantum system in contact with an environment can enhance non-Fermi-liquid correlations, rather than destroy quantum effects, as is typical. The system consists of two quantum dots in series with two leads; the highly resistive leads couple charge flow through the dots to the electromagnetic environment, the source of quantum noise. While the charge transport inhibits a quantum phase transition, the quantum noise reduces charge transport and restores the transition. We find a non-Fermi-liquid intermediate fixed point for all strengths of the noise. For strong noise, it is similar to the intermediate fixed point of the two-impurity Kondo model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Quantum optics. Gravity meets quantum physics

Albert Einstein’s general theory of relativity is a classical formulation but a quantum mechanical description of gravitational forces is needed, not only to investigate the coupling of classical and quantum systems but simply to give a more complete description of our physical surroundings. In this issue of Nature Photonics, Wen-Te Liao and Sven Ahrens reveal a link between quantum and gravitational physics. They propose that in the quantum-optical effect of superradiance, the world line of electromagnetic radiation is changed by the presence of a gravitational field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Single and double hole quantum dots in strained Ge/SiGe quantum wells

Even as today's most prominent spin-based qubit technologies are maturing in terms of capability and sophistication, there is growing interest in exploring alternate material platforms that may provide advantages, such as enhanced qubit control, longer coherence times, and improved extensibility. Recent advances in heterostructure material growth have opened new possibilities for employing hole spins in semiconductors for qubit applications. Undoped, strained Ge/SiGe quantum wells are promising candidate hosts for hole spin-based qubits due to their low disorder, large intrinsic spin–orbit coupling strength, and absence of valley states. We use a simple one-layer gated device structure to demonstrate both a single quantum dot as well as coupling between two adjacent quantum dots. The hole effective mass in these undoped structures, m* ~ 0.08 m 0 , is significantly lower than for electrons in Si/SiGe, pointing to the possibility of enhanced tunnel couplings in quantum dots and favorable qubit–qubit interactions in an industry-compatible semiconductor platform.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Rigidifying Fluorescent Linkers by Metal-Organic Framework Formation for Fluorescence Blue Shift and Quantum Yield Enhancement

We demonstrate that rigidifying the structure of fluorescent linkers by structurally constraining them in metal-organic frameworks (MOFs) to control their conformation effectively tunes the fluorescence energy and enhances the quantum yield. Thus, a new tetraphenylethylene-based zirconium MOF exhibits a deep-blue fluorescent emission at 470 nm with a unity quantum yield (99.9 +/- 0.5%) under Ar, representing ca. 3600 cm(-1) blue shift and doubled radiative decay efficiency vs the linker precursor. An anomalous increase in the fluorescence lifetime and relative intensity takes place upon heating the solid MOF from cryogenic to ambient temperatures. The origin of these unusual photoluminescence properties is attributed to twisted linker conformation, intramolecular hindrance, and framework rigidity.

Wei, ZW↗
DOE OSTI2013

Coherent quantum dynamics in donor–bridge–acceptor systems: beyond the hopping and super-exchange mechanisms

The population transfer dynamics of model donor–bridge–acceptor systems is studied by comparing a recently developed polaron-transformed quantum master equation (PQME) with the well-known Redfield and Förster theories of quantum transport. We show that the PQME approach reduces to these two theories in their respective limits of validity and naturally interpolates between them as a function of the system–bath coupling strength. By exploring the parameter space of our model problem, we identify novel regimes of transport dynamics in bridged systems like those encountered in biological and organic energy transfer problems. Furthermore, we demonstrate that three-level systems like the ones studied herein represent ideal minimal models for the identification of quantum coherent transport as embodied in super-exchange phenomena that cannot be captured by Förster-like hopping approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗