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At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Measure of quantum correlations that lies approximately between entanglement and discord

When a quantum system is divided into two local subsystems, measurements on the two subsystems can exhibit correlations beyond those possible in a classical joint probability distribution; these are partially explained by entanglement, and more generally by a wider class of measures such as the quantum discord. In this paper, I introduce a simple thought experiment defining a measure of quantum correlations, which I call the accord, and write the result as a minimax optimization over unitary matrices. I find the exact result for pure states as a simple function of the Schmidt coefficients and provide a complete proof, and I likewise provide and prove the result for several classes of mixed states, notably including all states of two qubits and the experimentally relevant case of a pure state mixed with colorless noise. I demonstrate that for two qubit states the accord provides a tight lower bound on the discord; for Bell diagonal states it is also an upper bound on entanglement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

High Brightness Room Temperature III-Nitride Based Single Photon Source

Single photon sources (SPS) are quantum light sources where photons are emitted one at a time instead of randomly (e.g. lasers) or in a bunch (e.g. thermal) that can significantly impact quantum information science (computing and secure communications) and quantum metrology. Some highly desirable features of SPS are low second order correlation (g 2 ),controllable emission, electrically injected room temperature operation with high photon rate, high extraction efficiency and controllable directionality. Approaches taken thus far using different material systems have only addressed a subset of these features. III-nitride based approach offers a clear pathway to deterministic, room temperature (R.T.), electrically injected practical SPS as one can potentially also leverage the knowledge and technology from the light emitting diode (LED) world. Here we will describe a hybrid approach wherein a TiO2 based photonic crystal (PC) cavity is fabricated around an InGaN quantum dot (QD) embedded nanoscale post deterministically placed inside a photonic crystal cavity. This project takes the initial steps necessary to achieve a practical, compact SPS. We have used finite difference time domain simulations to optimize the cavity design to achieve high quality factor, mode overlap with QD and high extraction. We have fabricated InGaN quantum dots using a top-down approach involving dry etch and photoelectrochemical etch followed by electron beam lithography based nanofabrication of photonic crystal cavities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Logical design of anti-prion agents using NAGARA

To accelerate the logical drug design procedure, we created the program “NAGARA,” a plugin for PyMOL, and applied it to the discovery of small compounds called medical chaperones (MCs) that stabilize the cellular form of a prion protein (PrP{sup C}). In NAGARA, we constructed a single platform to unify the docking simulation (DS), free energy calculation by molecular dynamics (MD) simulation, and interfragment interaction energy (IFIE) calculation by quantum chemistry (QC) calculation. NAGARA also enables large-scale parallel computing via a convenient graphical user interface. Here, we demonstrated its performance and its broad applicability from drug discovery to lead optimization with full compatibility with various experimental methods including Western blotting (WB) analysis, surface plasmon resonance (SPR), and nuclear magnetic resonance (NMR) measurements. Combining DS and WB, we discovered anti-prion activities for two compounds and tegobuvir (TGV), a non-nucleoside non-structural protein NS5B polymerase inhibitor showing activity against hepatitis C virus genotype 1. Binding profiles predicted by MD and QC are consistent with those obtained by SPR and NMR. Free energy analyses showed that these compounds stabilize the PrP{sup C} conformation by decreasing the conformational fluctuation of the PrP{sup C}. Because TGV has been already approved as a medicine, its extension to prion diseases is straightforward. Finally, we evaluated the affinities of the fragmented regions of TGV using QC and found a clue for its further optimization. By repeating WB, MD, and QC recursively, we were able to obtain the optimum lead structure. - Highlights: • NAGARA integrates docking simulation, molecular dynamics, and quantum chemistry. • We found many compounds, e.g., tegobuvir (TGV), that exhibit anti-prion activities. • We obtained insights into the action mechanism of TGV as a medical chaperone. • Using QC, we obtained useful information for optimization of the lead compound, TGV. • NAGARA is a convenient platform for drug discovery and lead optimization.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

The expressivity of classical and quantum neural networks on entanglement entropy

Abstract Analytically continuing the von Neumann entropy from Rényi entropies is a challenging task in quantum field theory. While then-th Rényi entropy can be computed using the replica method in the path integral representation of quantum field theory, the analytic continuation can only be achieved for some simple systems on a case-by-case basis. In this work, we propose a general framework to tackle this problem using classical and quantum neural networks with supervised learning. We begin by studying several examples with known von Neumann entropy, where the input data is generated by representing$${\text {Tr}}\rho _A^n$$ Tr ρ A n with a generating function. We adopt KerasTuner to determine the optimal network architecture and hyperparameters with limited data. In addition, we frame a similar problem in terms of quantum machine learning models, where the expressivity of the quantum models for the entanglement entropy as a partial Fourier series is established. Our proposed methods can accurately predict the von Neumann and Rényi entropies numerically, highlighting the potential of deep learning techniques for solving problems in quantum information theory.

Physics↗
DOE OSTI2014

SU-E-T-191: First Principle Calculation of Quantum Yield in Photodynamic Therapy

Purpose: We present a first-principle method to calculate the spin transfer efficiency in oxygen induced by any photon fields especially in MeV energy range. The optical pumping is mediated through photosensitizers, e.g., porphyrin and/or ensemble of quantum dots. Methods: Under normal conditions, oxygen molecules are in the relatively non-reactive triplet state. In the presence of certain photosensitizer compounds such as porphyrins, electromagnetic radiation of specific wavelengths can excite oxygen to highly reactive singlet state. With selective uptake of photosensitizers by certain malignant cells, photon irradiation of phosensitized tumors can lead to selective killing of cancer cells. This is the basis of photodynamic therapy (PDT). Despite several attempts, PDT has not been clinically successful except in limited superficial cancers. Many parameters such as photon energy, conjugation with quantum dots etc. can be potentially combined with PDT in order to extend the role of PDT in cancer management. The key quantity for this optimization is the spin transfer efficiency in oxygen by any photon field. The first principle calculation model presented here, is an attempt to fill this need. We employ stochastic density matrix description of the quantum jumps and the rate equation methods in quantum optics based on Markov/Poisson processes and calculate time evolution of the population of the optically pumped singlet oxygen. Results: The results demonstrate the feasibility of our model in showing the dependence of the optical yield in generating spin-singlet oxygen on the experimental conditions. The adjustable variables can be tuned to maximize the population of the singlet oxygen hence the efficacy of the photodynamic therapy. Conclusion: The present model can be employed to fit and analyze the experimental data and possibly to assist researchers in optimizing the experimental conditions in photodynamic therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Semi-polar GaN Materials Technology for High IQE Green LEDs

The goal of this NETL funded program was to improve the IQE in green (and longer wavelength) nitride- based LEDs structures by using semi-polar GaN planar orientations for InGaN multiple quantum well (MQW) growth. These semi-polar orientations have the advantage of significantly reducing the piezoelectric fields that distort the QW band structure and decrease electron-hole overlap. In addition, semipolar surfaces potentially provide a more open surface bonding environment for indium incorporation, thus enabling higher indium concentrations in the InGaN MQW. The goal of the proposed work was to select the optimal semi-polar orientation and explore wafer miscuts around this orientation that produced the highest quantum efficiency LEDs. At the end of this program we had hoped to have MQWs active regions at 540 nm with an IQE of 50% and an EQE of 40%, which would be approximately twice the estimated current state-of-the-art.

Koleske, Daniel D.↗
DOE OSTI2016

Coupled optical and electrical study of thin-film InGaAs photodetector integrated with surface InP Mie resonators

High-index dielectric and semiconductor nanostructures with characteristics of low absorption loss and artificially controlled scattering properties have grasped an increasing attention for improving the performance of thin-film photovoltaic devices. In this work, combined optical and electrical simulations were performed for thin-film InP/In{sub 0.53}Ga{sub 0.47}As/InP hetero-junction photodetector with periodically arranged InP nano-cylinders in the in-coupling configuration. It is found that the carefully designed InP nano-cylinders possess strongly substrate-coupled Mie resonances and can effectively couple incident light into the guided mode, both of which significantly increase optical absorption. Further study from the electrical aspects shows that enhancement of external quantum efficiency is as high as 82% and 83% in the configurations with the optimized nano-cylinders and the optimized period, respectively. Moreover, we demonstrate that the integration of InP nano-cylinders does not degrade the electrical performance, since the surface recombination is effectively suppressed by separating the absorber layer where carriers generate and the air/semiconductor interface. The comprehensive modeling including optical and electrical perspectives provides a more practical description for device performance than the optical-only simulation and is expected to advance the design of thin-film absorber layer based optoelectronic devices for fast response and high efficiency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Geometrical optimization of a local ballistic magnetic sensor

We have developed a highly sensitive local magnetic sensor by using a ballistic transport property in a two-dimensional conductor. A semiclassical simulation reveals that the sensitivity increases when the geometry of the sensor and the spatial distribution of the local field are optimized. We have also experimentally demonstrated a clear observation of a magnetization process in a permalloy dot whose size is much smaller than the size of an optimized ballistic magnetic sensor fabricated from a GaAs/AlGaAs two-dimensional electron gas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Two-phase flow in a chemically active porous medium

We study the problem of the transformation of a given reactant species into an immiscible product species, as they flow through a chemically active porous medium. We derive the equation governing the evolution of the volume fraction of the species, in a one-dimensional macroscopic description, identify the relevant dimensionless numbers, and provide simple models for capillary pressure and relative permeabilities, which are quantities of crucial importance when tackling multiphase flows in porous media. We set the domain of validity of our models and discuss the importance of viscous coupling terms in the extended Darcy’s law. We investigate numerically the steady regime and demonstrate that the spatial transformation rate of the species along the reactor is non-monotonous, as testified by the existence of an inflection point in the volume fraction profiles. We obtain the scaling of the location of this inflection point with the dimensionless lengths of the problem. Eventually, we provide key elements for optimization of the reactor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support

Platinum nanoparticles (Pt-NPs) supported on titania surfaces are costly but indispensable heterogeneous catalysts because of their highly effective and selective catalytic properties. Therefore, it is vital to understand their physicochemical processes during catalysis to optimize their use and to further develop better catalysts. However, simulating these dynamic processes is challenging due to the need for a reliable quantum chemical method to describe chemical bond breaking and bond formation during the processes but, at the same time, fast enough to sample a large number of configurations required to compute the corresponding free energy surfaces. Density functional theory (DFT) is often used to explore Pt-NPs; nonetheless, it is usually limited to some minimum-energy reaction pathways on static potential energy surfaces because of its high computational cost. In this work, we report a combination of the density functional tight binding (DFTB) method as a fast but reliable approximation to DFT, the steered molecular dynamics (SMD) technique, and the Jarzynski equality to construct free energy surfaces of the temperature-dependent diffusion and growth of platinum particles on a titania surface. In particular, we present the parametrization for Pt-X (X = Pt, Ti, or O) interactions in the framework of the second-order DFTB method, using a previous parametrization for titania as a basis. The optimized parameter set was used to simulate the surface diffusion of a single platinum atom (Pt 1 ) and the growth of Pt 6 from Pt 5 and Pt 1 on the rutile (110) surface at three different temperatures (T = 400, 600, 800 K). The free energy profile was constructed by using over a hundred SMD trajectories for each process. We found that increasing the temperature has a minimal effect on the formation free energy; nevertheless, it significantly reduces the free energy barrier of Pt atom migration on the TiO 2 surface and the transition state (TS) of its deposition. In a concluding remark, the methodology opens the pathway to quantum chemical free energy simulations of Pt-NPs’ temperature-dependent growth and other transformation processes on the titania support.

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

Assessing VQLS for Fluid Dynamics on a Hybrid Quantum-HPC Stack

Recent advances in quantum linear solvers offer a promising direction for accelerating extreme scientific computations such as fluid dynamics. However, the deep and complex circuits required by many quantum algorithms limit their practical use on current quantum hardware. The Variational Quantum Linear Solver (VQLS) presents a viable alternative for near-term quantum devices (NISQ), and initial efforts have explored its application to select fluid dynamics problems. In this work, we evaluate the use of VQLS for canonical fluid dynamics problems, aiming to identify pathways for generalizing its implementation across a broader class of systems. We analyze the impact of various circuit ansatz and classical optimizers on solution quality and convergence behavior. Furthermore, we assess the algorithm's feasibility within a hybrid quantum–high-performance computing (HPC) framework by porting it to QFw, a state-of-the-art quantum-HPC software stack. 11This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the US DOE under Contract No. DE-AC05-00OR22725.

Gopalakrishnan Meena, Murali [ORNL] (ORCID:0000000↗
DOE OSTI2026

Correlated Noise Estimation with Quantum Sensor Networks

We address the metrological problem of estimating collective stochastic properties imprinted on a network of quantum sensors. Canonical examples include center-of-mass quadrature fluctuations in a system of bosonic modes and correlated dephasing in an ensemble of qubits (e.g., spins), bosons, or fermions. We develop a theoretical framework to determine the limits of correlated (weak) noise estimation with quantum sensor networks and reveal the requirements for entanglement advantage. Notably, an advantage emerges from the synergistic interplay between quantum correlations of the sensors and “classical” correlations of the noises. Here, we determine optimal entangled probe states and identify a sensing protocol—reminiscent of a many-body echo—that achieves the fundamental limits of measurement sensitivity for a broad class of problems, unveiling a route toward entanglement-enhanced metrology of correlated many-body phenomena.

Quantum metrology↗
DOE OSTI2014

Singlet fission efficiency in tetracene-based organic solar cells

Singlet exciton fission splits one singlet exciton into two triplet excitons. Using a joint analysis of photocurrent and fluorescence modulation under a magnetic field, we determine that the triplet yield within optimized tetracene organic photovoltaic devices is 153% ± 5% for a tetracene film thickness of 20 nm. The corresponding internal quantum efficiency is 127% ± 18%. These results are used to prove the effectiveness of a simplified triplet yield measurement that relies only on the magnetic field modulation of fluorescence. Despite its relatively slow rate of singlet fission, the measured triplet yields confirm that tetracene is presently the best candidate for use with silicon solar cells.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Microcalorimeter Absorber Optimization for 0.2 to 12 keV X-Rays

The Advanced Telescope for High ENergy Astrophysics (ATHENA) mission requires high quantum efficiency (QE) x-ray absorption, >90.6% at 7 keV and low specific heat capacity, 0.731 pJ/K. The designed ATHENA x-ray absorbers are cantilevered square tiles (pitch of 317 microns) of 1.05 μm thick Au and 5.51 μm thick Bi electroplated films supported by stems that connect the absorber to the detector below. We discuss some of the methods used to produce x-ray absorbers meeting these specifications for ATHENA. To tune the thermal conductance of the device and the effect on the normal-to superconducting transition shape, the stems need to be small diameter and can have a weak bottle-neck connection to the substrate. A funnel shape of the stem using a proximity exposed photoresist mold has been developed to improve the strength of the connections. Further requirements on the absorbers include low levels of fine particulate remaining on the substrate after production and zero shorts between absorbers due to incomplete ion milling or trapped fine particular between absorbers. To optimize for post patterning substrate cleanliness and absorber yield, we have examined several methods of absorber fabrication. Three such methods are 1) an ion mill/wet etch combination, 2) a photoresist mold for electroplating followed by wet or dry etch to remove the seed layer, and 3) an electroplating process with leveling to smooth the surface followed by ion mill to separate the absorbers. The different combinations of wet and dry etches lead to different yields and surface appearance of the absorber sidewalls. We present results on the achieved pixel yields and the energy resolution of pixels made with the various fabrication methods. We discuss the impact of absorber patterning method on performance, uniformity, and yield.

Edward J Wassell↗
DOE OSTI2015

A variable-width harmonic probe for multifrequency atomic force microscopy

In multifrequency atomic force microscopy (AFM) to simultaneously measure topography and material properties of specimens, it is highly desirable that the higher order resonance frequencies of the cantilever probe are assigned to be integer harmonics of the excitation frequency. The harmonic resonances are essential for significant enhancement of the probe's response at the specified harmonic frequencies. In this letter, a structural optimization technique is employed to design cantilever probes so that the ratios between one or more higher order resonance frequencies and the fundamental natural frequency are ensured to be equal to specified integers and, in the meantime, that the fundamental natural frequency is maximized. Width profile of the cantilever probe is the design variable in optimization. Thereafter, the probes were prepared by modifying a commercial probe through the focused ion beam (FIB) milling. The resonance frequencies of the FIB fabricated probes were measured with an AFM. Results of the measurement show that the optimal design of probe is as effective as design prediction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Optimized aperiodic multilayer structures for use as narrow-angular absorbers

In this paper, we investigate aperiodic multilayer structures for use as narrow-angular absorbers. The layer thicknesses and materials are optimized using a genetic global optimization algorithm coupled to a transfer matrix code to maximize the angular selectivity in the absorptance at a single or multiple wavelengths. We first consider structures composed of alternating layers of tungsten and silicon or silica, and find that it is not possible to achieve angular selectivity in the absorptance with such structures. We next consider structures composed of alternating layers of silicon and silica, and show that when optimized they exhibit high angular selectivity in absorptance. In addition, as the angular selectivity in absorptance increases, the wavelength range of high angular selectivity also decreases. Optimizing the material composition of the multilayer structures, in addition to optimizing the layer thicknesses, leads to marginal improvement in angular selectivity. Finally, we show that by optimizing the absorptance of the multilayer structures at multiple wavelengths, we can obtain structures exhibiting almost perfect absorptance at normal incidence and narrow angular width in absorptance at these wavelengths. Similar to the structures optimized at a single wavelength, the wavelength range of high angularly selective absorptance is narrow.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Light‐driven Transformation of Carbon Monoxide into Hydrocarbons using CdS@ZnS : VFe Protein Biohybrids

Enzymatic Fisher-Tropsch (FT) process catalyzed by vanadium (V)-nitrogenase can convert carbon monoxide (CO) to longer-chain hydrocarbons (>C2) under ambient conditions, although this process requires high-cost reducing agent(s) and/or the ATP-dependent reductase as electron and energy sources. Using visible light-activated CdS@ZnS (CZS) core-shell quantum dots (QDs) as alternative reducing equivalent for the catalytic component (VFe protein) of V-nitrogenase, we first report a CZS : VFe biohybrid system that enables effective photo-enzymatic C−C coupling reactions, hydrogenating CO into hydrocarbon fuels (up to C4) that can be hardly achieved with conventional inorganic photocatalysts. Surface ligand engineering optimizes molecular and opto-electronic coupling between QDs and the VFe protein, realizing high efficiency (internal quantum yield >56 %), ATP-independent, photon-to-fuel production, achieving an electron turnover number of >900, that is 72 % compared to the natural ATP-coupled transformation of CO into hydrocarbons by V-nitrogenase. The selectivity of products can be controlled by irradiation conditions, with higher photon flux favoring (longer-chain) hydrocarbon generation. The CZS : VFe biohybrids not only can find applications in industrial CO removal for high-value-added chemical production by using the cheap, renewable solar energy, but also will inspire related research interests in understanding the molecular and electronic processes in photo-biocatalytic systems.

Chemistry↗
DOE OSTI2015

Semiconductor-based photoelectrochemical water splitting at the limit of very wide depletion region

In semiconductor-based photoelectrochemical (PEC) water splitting, carrier separation and delivery largely relies on the depletion region formed at the semiconductor/water interface. As a Schottky junction device, the trade-off between photon collection and minority carrier delivery remains a persistent obstacle for maximizing the performance of a water splitting photoelectrode. Here, it is demonstrated that the PEC water splitting efficiency for an n-SrTiO 3 (n-STO) photoanode is improved very significantly despite its weak indirect band gap optical absorption (α < 10⁴ cm⁻¹), by widening the depletion region through engineering its doping density and profile. Graded doped n-SrTiO 3 photoanodes are fabricated with their bulk heavily doped with oxygen vacancies but their surface lightly doped over a tunable depth of a few hundred nanometers, through a simple low temperature re-oxidation technique. The graded doping profile widens the depletion region to over 500 nm, thus leading to very efficient charge carrier separation and high quantum efficiency (>70%) for the weak indirect transition. As a result, this simultaneous optimization of the light absorption, minority carrier (hole) delivery, and majority carrier (electron) transport by means of a graded doping architecture may be useful for other indirect band gap photocatalysts that suffer from a similar problem of weak optical absorption.

77 NANOSCIENCE AND NANOTECHNOLOGY↗