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DOE OSTI2020

Competition between Hückel’s Rule and Jahn–Teller Distortion in Small Carbon Rings: A Quantum Monte Carlo Study

Structural properties and energetics of carbon rings are studied with the diffusion Monte Carlo (DMC) method. Our DMC-based geometry optimization reveals that both polyynic C 4n and cumulenic C 4n+2 rings exhibit bond length alternations for n >= 3, which is understood to be due to Jahn-Teller distortions. The bond length alternation even in a cumulenic (4n + 2) carbon ring was experimentally observed in a recently synthesized C 18 molecule. From a comparison of the DMC cohesive energies of C 4n with those of C 4n + 2 , we present a comprehensive picture of the competition between Huckel's rule and Jahn-Teller distortion in small carbon rings; the former is more dominant than the latter for n < 5 where C 4n + 2 rings are more stable than C 4n , while C 4n rings are as stable as C 4n + 2 for n < 5 where dimerization effects due to Jahn-Teller distortion are more important.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Inverse Design of a Graphene-Based Quantum Transducer via Neuroevolution

Here we introduce an inverse design framework based on artificial neural networks, genetic algorithms, and tight-binding calculations, capable to optimize the very large configuration space of nanoelectronic devices. Our non-linear optimization procedure operates on trial Hamiltonians through superoperators controlling growth policies of regions of distinct doping. We demonstrate that our algorithm optimizes the doping of graphene-based three-terminal devices for valleytronics applications, monotonously converging to synthesizable devices with high merit functions in a few thousand evaluations (out of similar or equal to ≃ 2 3800 possible configurations). The best-performing device allowed for a terminal-specific separation of valley currents with similar or equal to ≃ 96% (≃ 94%) K(K') valley purity. Importantly, the devices found through our non-linear optimization procedure have both a higher merit function and higher robustness to defects than the ones obtained through geometry optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Bi-material strip based temperature sensor design and optimization through thermo-mechanical multi-physics modeling

With the capability of additive manufacturing, complex structures are easily fabricated to achieve various design purposes. In this work, a bi-material strip temperature sensor with complex periodic pattern design is purposed and investigated through both the analytical modeling and multi-physics finite element analysis. Three design patterns are considered: standard, E-shape and S-shape. In the standard solid strip design, the curvature of the bi-material strip under temperature variation is in a linear relationship with the coefficient of thermal expansion (CTE) difference, but in a reciprocal relationship with the strip thickness. The curvature of the bi-material strip depends on the Young’s modulus ratio and layer thickness ratio of the two materials, but is independent of the magnitude of the materials’ Young’s modulus. Based on analytical derivation and numerical validation, the optimized design parameters can be provided. Compared to S-shape pattern design, E-shape pattern design can significantly increase the temperature sensitivity of the bi-material strip. An analytical prediction of the E-shape pattern’s temperature sensitivity is introduced and discussed. This work proves the concept that new design space becomes available with the capability of additive manufacturing, and provides the general design guideline for a bi-material strip based temperature sensor with possible design patterns.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Towards an Optimal Gradient-dependent Energy Functional of the PZ-SIC Form

Results of Perdew–Zunger self-interaction corrected (PZ-SIC) density functional theory calculations of the atomization energy of 35 molecules are compared to those of high-level quantum chemistry calculations. While the PBE functional, which is commonly used in calculations of condensed matter, is known to predict on average too high atomization energy (overbinding of the molecules), the application of PZ-SIC gives a large overcorrection and leads to significant underestimation of the atomization energy. The exchange enhancement factor that is optimal for the generalized gradient approximation within the Kohn-Sham (KS) approach may not be optimal for the self-interaction corrected functional. The PBEsol functional, where the exchange enhancement factor was optimized for solids, gives poor results for molecules in KS but turns out to work better than PBE in PZ-SIC calculations. The exchange enhancement is weaker in PBEsol and the functional is closer to the local density approximation. Furthermore, the drop in the exchange enhancement factor for increasing reduced gradient in the PW91 functional gives more accurate results than the plateaued enhancement in the PBE functional. A step towards an optimal exchange enhancement factor for a gradient dependent functional of the PZ-SIC form is taken by constructing an exchange enhancement factor that mimics PBEsol for small values of the reduced gradient, and PW91 for large values. The average atomization energy is then in closer agreement with the high-level quantum chemistry calculations, but the variance is still large, the F 2 molecule being a notable outlier.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Hybrid massively parallel fast sweeping method for static Hamilton–Jacobi equations

The fast sweeping method is a popular algorithm for solving a variety of static Hamilton–Jacobi equations. Fast sweeping algorithms for parallel computing have been developed, but are severely limited. In this work, we present a multilevel, hybrid parallel algorithm that combines the desirable traits of two distinct parallel methods. The fine and coarse grained components of the algorithm take advantage of heterogeneous computer architecture common in high performance computing facilities. We present the algorithm and demonstrate its effectiveness on a set of example problems including optimal control, dynamic games, and seismic wave propagation. We give results for convergence, parallel scaling, and show state-of-the-art speedup values for the fast sweeping method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Ultimate precision limit of noise sensing and dark matter search

Abstract The nature of dark matter is unknown and calls for a systematical search. For axion dark matter, such a search relies on finding feeble random noise arising from the weak coupling between dark matter and microwave haloscopes. We model such process as a quantum channel and derive the fundamental precision limit of noise sensing. An entanglement-assisted strategy based on two-mode squeezed vacuum is thereby demonstrated optimal, while the optimality of a single-mode squeezed vacuum is found limited to the lossless case. We propose a “nulling” measurement (squeezing and photon counting) to achieve the optimal performances. In terms of the scan rate, even with 20-decibel of strength, single-mode squeezing still underperforms the vacuum limit which is achieved by photon counting on vacuum input; while the two-mode squeezed vacuum provides large and close-to-optimum advantage over the vacuum limit, thus more exotic quantum resources are no longer required. Our results highlight the necessity of entanglement assistance and microwave photon counting in dark matter search.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

50% continuous-wave wallplug efficiency from 1.53μm-emitting broad-area diode lasers

Long-wavelength InP-based diode lasers emitting at 1.53 μm have been optimized for maximum continuous-wave (CW) electrical-to-optical power conversion efficiency, so-called wallplug efficiency (WPE). Efficient electron and hole capture into a single-quantum-well (SQW) active region as well as suppression of electron and hole leakage out of the SQW result in high values for the internal differential efficiency: ∼97% for long-cavity (≥2 mm) uncoated-facet devices and ∼85%–89% for short-cavity (1.5 mm) optimized facet-coated devices. The characteristic temperature of the slope efficiency, T{sub 1}, reaches a high value of 323 K. Doping-level optimization of the p-cladding layer and the use of the SQW result in low values for the internal loss coefficient: ∼1.1 cm{sup −1} for long-cavity (≥2 mm) uncoated-facet devices and ∼1.5–2.0 cm{sup −1} for short-cavity (1.5 mm) optimized facet-coated devices. In turn, a maximum CW WPE value of 50% is achieved at room temperature and ∼1 W output power from conductively-cooled 100 μm-wide-aperture devices. The maximum CW power is 2.5 W. One beneficial byproduct of the CW-WPE maximization process is a large transverse spot size which, in turn, provides a very narrow transverse beamwidth: 26° full width half maximum. Reliability tests show no degradation when devices are run CW at high currents (4–5 A) and high temperatures (40–50 °C) for over 4000 h, at ∼2 W output power.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

A Singular Differential Equation Stemming from an Optimal Control Problem in Financial Economics

We consider the ordinary differential equation <##> } x 2 u ″ = a x u ′ + b u − c } }( u ′ − 1 } }) 2 , x ∈ }( 0 , x 0 }) , $$ x^2 u''=axu'+bu-c /bigl(u'-1/bigr)^2, /quad x/in(0,x{sub 0}), $$ x{sup 2}u{sup ″}=axu{sup ′}+bu−c(u{sup ′}−1){sup 2}, x∈(0,x{sub 0}), </##> with <##> } a ∈ } }R , b ∈ } }R $ a/in/mathbb{R}, b/in/mathbb{R} $ a∈R,b∈R </##>, c>0 and the singular initial condition u(0)=0, which in financial economics describes optimal disposal of an asset in a market with liquidity effects. It is shown in the paper that if a+b<0 then no continuous solutions exist, whereas if a+b>0 then there are infinitely many continuous solutions with indistinguishable asymptotics near 0. Moreover, it is proved that in the latter case there is precisely one solution u corresponding to the choice x{sub 0}=∞ which is such that 0≤u(x)≤x for all x>0, and that this solution is strictly increasing and concave.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Highly excited electron cyclotron for QCD axion and dark-photon detection

We propose using highly excited cyclotron states of a trapped electron to detect meV axion and dark-photon dark matter, marking a significant improvement over our previous proposal and demonstration [One-electron quantum cyclotron as a milli-ev dark-photon detector, .]. When the axion mass matches the cyclotron frequency ω c , the cyclotron state is resonantly excited, with a transition probability proportional to its initial quantum number, n c . The sensitivity is enhanced by taking n c ∼ 10 6 ( 0.1 meV ω c ) 2 . By optimizing key experimental parameters, we minimize the required averaging time for cyclotron detection to t ave ∼ 10 − 6 s, permitting detection of such a highly excited state before its decay. An open–end-cap trap design enables the external photon signal to be directed into the trap, rendering our background-free detector compatible with large focusing cavities, such as the BREAD proposal, while capitalizing on their strong magnetic fields. Furthermore, the axion conversion rate can be coherently enhanced by incorporating layers of dielectrics with alternating refractive indices within the cavity. Collectively, these optimizations enable us to probe the QCD axion parameter space from 0.1 to 2.3 meV (25–560 GHz), covering a substantial portion of the predicted postinflationary QCD axion mass range. This sensitivity corresponds to probing the kinetic mixing parameter of the dark photon down to ε ≈ 2 × 10 − 16 . Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2011

Beams of gravitationally bound ultracold neutrons in rough waveguides

We investigate the propagation of ultracold neutrons through a rough waveguide in conjunction with recent experiments in which the ultracold neutrons were beamed between a perfect mirror and a rough scatterer and absorber. The main goal is to find a way to resolve the lowest gravitationally quantized discrete states in the peV range. We compare the neutron count for various types of mirrors with Gaussian, power-law, and exponential correlation functions of surface inhomogeneities. The main conclusion is that all the information about inhomogeneities, including their amplitude, correlation radius, and the rate of decay of the correlation function, enter the exit neutron count via just a single constant {Phi}, which effectively renormalizes the amplitude of roughness. To observe well-defined quantum steps, one should have an experimental setup with {Phi}>40. For a wide variety of correlation functions, the constant {Phi} is proportional to the square of the amplitude of the surface roughness and is inversely proportional to the square root of the correlation radius. The strong dependence of {Phi} on roughness parameters and the shape of the correlation function opens a novel way for improving the resolution of gravitationally bound states by optimizing the roughness pattern without reverting to an undesirable strong roughness. We discuss how to optimize the scatterer and absorber by first generating numerically the desired roughness profile and then transferring it to the mirror. We also study the effect of beam preparation on the initial occupancies of gravitational states before the beam enters the waveguide. It turns out that there are simple ways to manipulate the beam in front of the waveguide that can help to resolve the gravitationally bound quantum states. Our results are in good agreement with available experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2011

Ultraviolet antireflection coatings for use in silicon detector design

We report on the development of coatings for a charged-coupled device (CCD) detector optimized for use in a fixed dispersion UV spectrograph. Because of the rapidly changing index of refraction of Si, single layer broadband antireflection (AR) coatings are not suitable to increase quantum efficiency at all wavelengths of interest. Instead, we describe a creative solution that provides excellent performance over UV wavelengths. We describe progress in the development of a coated CCD detector with theoretical quantum efficiencies (QEs) of greater than 60% at wavelengths from 120 to 300 nm. This high efficiency may be reached by coating a backside-illuminated, thinned, delta-doped CCD with a series of thin film AR coatings. The materials tested include MgF{sub 2} (optimized for highest performance from 120-150 nm), SiO{sub 2} (150-180 nm), Al{sub 2}O{sub 3} (180-240 nm), MgO (200-250 nm), and HfO{sub 2} (240-300 nm). A variety of deposition techniques were tested and a selection of coatings that minimized reflectance on a Si test wafer were applied to functional devices. We also discuss future uses and improvements, including graded and multilayer coatings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Optimisation of thulium fibre laser parameters with generation of pulses by pump modulation

The formation of relaxation pulses of a thulium fibre laser (λ = 1.9 μm) by modulating the power of a pump erbium fibre laser (λ = 1.55 μm) is studied. A theoretical model is developed to find the dependences of pulse duration and peak power on different cavity parameters. The optimal cavity parameters for achieving the minimal pulse duration are determined. The results are confirmed by experimental development of a laser emitting pulses with a duration shorter than 10 ns, a peak power of 1.8 kW and a repetition rate of 50 kHz. (control of radiation parameters)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Mechanistic Understanding and Rational Design of Quantum Dot/Mediator Interfaces for Efficient Photon Upconversion

The semiconductor-nanocrystal-sensitized, three-component upconversion system has made great strides over the past 5 years. The three components (i.e., triplet photosensitizer, mediator, and emitter) each play critical roles in determining the input and output photon energy and overall quantum efficiency (QE). The nanocrystal photosensitizer converts the absorbed photon into singlet excitons and then triplet excitons via intersystem crossing. The mediator accepts the triplet exciton via either direct Dexter-type triplet energy transfer (TET) or sequential charge transfer (CT) while extending the exciton lifetime. Through a second triplet energy-transfer step from the mediator to the emitter, the latter is populated in its lowest excited triplet state. Triplet–triplet annihilation (TTA) between two triplet emitters generates the emitter in its bright singlet state, which then emits the upconverted photon. Quantum dots (QD) have a tunable band gap, large extinction coefficient, and small singlet–triplet energy losses compared to metal–ligand charge-transfer complexes. This high triplet exciton yield makes QDs good candidates for photosensitizers. In terms of driving triplet energy transfer, the triplet energy of the mediator should be slightly lower than the triplet exciton energy of the QD sensitizer for a downhill energy landscape with minimal energy loss. The same energy cascade is also required for the transfer from the mediator to the emitter. Lastly, the triplet energy of the emitter must be slightly larger than one-half of its singlet energy to ensure that TTA is exothermic. Optimization of the sensitizer, mediator, and emitter will lead to an increase in the anti-Stokes shift and the total quantum efficiency. Evaluating each individual step’s efficiency and kinetics is necessary for the understanding of the limiting factors in existing systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

An application of different dioids in public key cryptography

Dioids provide a natural framework for analyzing a broad class of discrete event dynamical systems such as the design and analysis of bus and railway timetables, scheduling of high-throughput industrial processes, solution of combinatorial optimization problems, the analysis and improvement of flow systems in communication networks. They have appeared in several branches of mathematics such as functional analysis, optimization, stochastic systems and dynamic programming, tropical geometry, fuzzy logic. In this paper we show how to involve dioids in public key cryptography. The main goal is to create key – exchange protocols based on dioids. Additionally the digital signature scheme is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Properties of reactively sputtered oxygenated cadmium sulfide (CdS:O) and their impact on CdTe solar cell performance

Oxygenated cadmium sulfide (CdS:O) is commonly used as the n-type window layer in high-performance CdTe heterojunction solar cells. This layer is deposited by reactive sputtering, but the optimal amount of oxygen in the sputtering ambient is highly dependent on the specific system and process employed. In this work, the intrinsic properties of CdS:O were measured as a function of the oxygen content (0%–10%) in the sputtering ambient and correlated to device performance with the goal of better defining optimal CdS:O properties for CdTe solar cells. Optimal performance was found using CdS:O films that contained ∼40 at. % oxygen as measured by Rutherford backscattering spectrometry. X-ray photoelectron spectroscopy confirmed these results and showed that oxygen is incorporated primarily as oxygenated sulfur compounds (SO{sub x}). Device efficiency improved from 10.5% using CdS to >14% with CdS:O due largely to increases in short-circuit current density as well as a modest improvement in open-circuit voltage. The transparency of the CdS:O films was well correlated with observed improvements in blue quantum efficiency with increasing oxygen content. The optical bandgap of as-deposited CdS:O was identified as a simple metric for process optimization and transfer, with 2.8 eV being ideal for the device architecture employed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Learning Many-Body Hamiltonians with Heisenberg-Limited Scaling

Learning a many-body Hamiltonian from its dynamics is a fundamental problem in physics. Here, in this Letter, we propose the first algorithm to achieve the Heisenberg limit for learning an interacting N-qubit local Hamiltonian. After a total evolution time of $\mathscr{O}$⁡(ε –1 ), the proposed algorithm can efficiently estimate any parameter in the N-qubit Hamiltonian to ε error with high probability. Our algorithm uses ideas from quantum simulation to decouple the unknown N-qubit Hamiltonian H into noninteracting patches and learns H using a quantum-enhanced divide-and-conquer approach. The proposed algorithm is robust against state preparation and measurement error, does not require eigenstates or thermal states, and only uses polylog⁡(ε –1 ) experiments. In contrast, the best existing algorithms require $\mathscr{O}$⁡⁡(ε –2 ) experiments and total evolution time. We prove a matching lower bound to establish the asymptotic optimality of our algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Enhanced water window x-ray emission from in situ formed carbon clusters irradiated by intense ultra-short laser pulses

Enhanced water window x-ray emission (23–44 Å) from carbon clusters, formed in situ using a pre-pulse, irradiated by intense (I > 10{sup 17} W/cm{sup 2}) ultra-short laser pulse, is demonstrated. An order of magnitude x-ray enhancement over planar graphite target is observed in carbon clusters, formed by a sub-ns pre-pulse, interacting with intense main pulse after a delay. The effect of the delay and the duration of the main pulse is studied for optimizing the x-ray emission in the water window region. This x-ray source has added advantages of being an efficient, high repetition rate, and low debris x-ray source.

36 MATERIALS SCIENCE↗

DOE OSTI2011

Dual Schroedinger Equation as Global Optimization Algorithm

The dual Schroedinger equation is defined as replacing the imaginary number i by -1 in the original one. This paper shows that the dual equation shares the same stationary states as the original one. Different from the original one, it explicitly defines a dynamic process for a system to evolve from any state to lower energy states and eventually to the lowest one. Its power as a global optimization algorithm might be used by nature for constructing atoms and molecules. It shall be interesting to verify its existence in nature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

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