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DOE OSTI2024

Simulating nonlinear optical processes on a superconducting quantum device

Simulating plasma physics on quantum computers is difficult because most problems of interest are nonlinear, but quantum computers are not naturally suitable for nonlinear operations. In weakly nonlinear regimes, plasma problems can be modelled as wave–wave interactions. In this paper, we develop a quantization approach to convert nonlinear wave–wave interaction problems to Hamiltonian simulation problems. We demonstrate our approach using two qubits on a superconducting device. Unlike a photonic device, a superconducting device does not naturally have the desired interactions in its native Hamiltonian. Nevertheless, Hamiltonian simulations can still be performed by decomposing required unitary operations into native gates. To improve experimental results, we employ a range of error-mitigation techniques. Apart from readout error mitigation, we use randomized compilation to transform undiagnosed coherent errors into well-behaved stochastic Pauli channels. Moreover, to compensate for stochastic noise, we rescale exponentially decaying probability amplitudes using rates measured from cycle benchmarking. We carefully consider how different choices of product-formula algorithms affect the overall error and show how a trade-off can be made to best utilize limited quantum resources. This study provides an example of how plasma problems may be solved on near-term quantum computing platforms.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

QECC-Synth: A Layout Synthesizer for Quantum Error Correction Codes on Sparse Architectures

Quantum Error Correction (QEC) codes are essential for achieving fault-tolerant quantum computing (FTQC). However, their implementation faces significant challenges due to disparity between required dense qubit connectivity and sparse hardware architectures. Current approaches often either underutilize QEC circuit features or focus on manual designs tailored to specific codes and architectures, limiting their capability and generality. In response, we introduce QECC-Synth, an automated compiler for QEC code implementation that addresses these challenges. We leverage the ancilla bridge technique tailored to the requirements of QEC circuits and introduces a systematic classification of its design space flexibilities. We then formalize this problem using the MaxSAT framework to optimize these flexibilities. Evaluation shows that our method significantly outperforms existing methods while demonstrating broader applicability across diverse QEC codes and hardware architectures.

Yin, Keyi [University of California, San Diego]↗

NASA NTRS1977

Laboratory measurements

A compilation of chemical and photochemical data that are relevant to stratospheric modeling is presented. There are three broad categories of data: (1) rate constants for chemical reactions, including temperature and pressure dependencies along with product distributions; (2) absorption cross sections, photodissociation quantum yield, and photolysis; (3) heterogeneous chemical processes.

Source record↗

NASA NTRS1995

High Performance Parallel Computational Nanotechnology

At a recent press conference, NASA Administrator Dan Goldin encouraged NASA Ames Research Center to take a lead role in promoting research and development of advanced, high-performance computer technology, including nanotechnology. Manufacturers of leading-edge microprocessors currently perform large-scale simulations in the design and verification of semiconductor devices and microprocessors. Recently, the need for this intensive simulation and modeling analysis has greatly increased, due in part to the ever-increasing complexity of these devices, as well as the lessons of experiences such as the Pentium fiasco. Simulation, modeling, testing, and validation will be even more important for designing molecular computers because of the complex specification of millions of atoms, thousands of assembly steps, as well as the simulation and modeling needed to ensure reliable, robust and efficient fabrication of the molecular devices. The software for this capacity does not exist today, but it can be extrapolated from the software currently used in molecular modeling for other applications: semi-empirical methods, ab initio methods, self-consistent field methods, Hartree-Fock methods, molecular mechanics; and simulation methods for diamondoid structures. In as much as it seems clear that the application of such methods in nanotechnology will require powerful, highly powerful systems, this talk will discuss techniques and issues for performing these types of computations on parallel systems. We will describe system design issues (memory, I/O, mass storage, operating system requirements, special user interface issues, interconnects, bandwidths, and programming languages) involved in parallel methods for scalable classical, semiclassical, quantum, molecular mechanics, and continuum models; molecular nanotechnology computer-aided designs (NanoCAD) techniques; visualization using virtual reality techniques of structural models and assembly sequences; software required to control mini robotic manipulators for positional control; scalable numerical algorithms for reliability, verifications and testability. There appears no fundamental obstacle to simulating molecular compilers and molecular computers on high performance parallel computers, just as the Boeing 777 was simulated on a computer before manufacturing it.

Saini, Subhash↗

DOE OSTI2025

Ordinary and exotic mesons in the extended Linear Sigma Model

The extended Linear Sigma Model (eLSM) is a hadronic model based on the global symmetries of QCD and the corresponding explicit, anomalous, and spontaneous breaking patterns. In its basic three-flavor form, its mesonic part contains the dilaton/glueball as well as the nonets of pseudoscalar, scalar, vector, and axial–vector mesons, thus chiral symmetry is linearly realized. In the chiral limit and neglecting the chiral anomaly, only one term – within the dilaton potential – breaks dilatation invariance, and all terms are chirally symmetric. Spontaneous symmetry breaking is implemented by a generalization of the Mexican-hat potential, with explicit symmetry breaking responsible for its tilting. The overall mesonic phenomenology up to ~2 GeV is in agreement with the PDG compilation of masses and partial and total decay widths. The eLSM was enlarged in a straightforward way to include other conventional quark–antiquark nonets (pseudovector and orbitally excited vector mesons, tensor and axial-tensor mesons, radially excited (pseudo)scalar mesons, etc.), as well as two nonets of hybrid mesons, the lightest one with exotic quantum numbers J $\mathscr{PC}$ = 1 -+ not allowed for $\bar{q}q$ objects, such as the resonance π 1 (1600) and the recently discovered η 1 (1855) . In doing so, different types of chiral multiplets are introduced: heterochiral and homochiral multiplets, which differ in the way they transform under chiral transformations. Moreover, besides the scalar glueball that is present from the beginning as dilaton, other glueballs, the tensor, the pseudoscalar and the vector glueballs were coupled to the eLSM: the scalar resonance ƒ 0 (1710) turns out to be mostly gluonic, the tensor glueball couples strongly to vector mesons, and the pseudoscalar glueball couples sizably to $ππη'$ and can be assigned to X (2370) or X (2600). In all cases above, masses and decays can be analyzed allowing for a better understanding of both conventional and non-conventional mesons: whenever data are available, a comparison is performed and, when this is not the case, predictions of decay widths and decay ratios are outlined. The eLSM contains chiral partners on an equal footing and is therefore well suited for studies of chiral symmetry restoration at nonzero temperature and densities: this is done by coupling it to the Polyakov loop. Finally, the QCD phase diagram and the location of the critical endpoint were investigated within this framework.

Chiral symmetry↗

DOE OSTI2025

Quantum algorithm to simulate Lindblad master equations

We present a quantum algorithm for simulating a family of Markovian master equations that can be realized through a probabilistic application of unitary channels and state preparation. Our approach employs a second-order product formula for the Lindblad master equation, achieved by decomposing the dynamics into dissipative and Hamiltonian components and replacing the dissipative segments with randomly compiled, easily implementable elements. The sampling approach eliminates the need for ancillary qubits to simulate the dissipation process and reduces the gate complexity in terms of the number of jump operators. We provide a rigorous performance analysis of the algorithm. We also extend the algorithm to time-dependent Lindblad equations, generalize the family of Markovian master equations it can be applied to, and explore applications beyond the Markovian noise model. A new error bound, in terms of the diamond norm, for second-order product formulas for time-dependent Liouvillians is provided that might be of independent interest. Published by the American Physical Society 2025

Borras, Evan (ORCID:000900017709037X)↗

NASA NTRS1981

Infrared /IR/ spectroscopy in support of atmospheric measurements

In general, the data required for the more abundant species are: (1) linewidths as a function of temperature; (2) line strength measurements obtained at various temperatures when since quantum assignments for the lines are unknown the lower state energy levels are unknown; and (3) line strength measurements of the 'hot' bands and bands of the isotopic species. It is pointed out that an extensive list of line center frequencies and line strengths from 2400 to 3200 per cm of (CH4)4 has recently been added to the Air Force Geophysics Laboratory compilation. Since many of the lines in the list could not be assigned, the laboratory research required measurements of samples at various temperatures in order to experimentally determine the temperature dependence on the line strengths. The 'hot' band here refers to transitions arising from vibrational states other than the ground state. 'Hot' bands are usually near the parent band (arising from the ground state). Very few 'hot' bands are without parent bands.

Toth, R. A.↗

NASA NTRS1995

Low Intensity Low Temperature (LILT) measurements and coefficients on new photovoltaic structures

Past NASA missions to Mars, Jupiter, and the outer planets were powered by radioisotope thermal generators (RTG's). Although these devices proved to be reliable, their high cost and highly toxic radioactive heat source has made them far less desirable for future planetary missions. This has resulted in a renewed search for alternate energy sources, some of them being photovoltaic (PV) and thermophotovoltaic (TPV). Both of these alternate energy sources convert light/thermal energy directly into electricity. In order to create a viable PV and TPV data base for planetary mission planners and cell designers, we have compiled low temperature low intensity (LILT) I-V data on single junction and multi-junction high efficiency solar cells. The cells tested here represent the latest photovoltaic technology. Using this LILT data to calculate dI(sub SC)/dT, dV(sub OC)/dT, dFF/dT, and also as a function of intensity, an accurate prediction of cell performance under the AMO spectrum can be determined. When combined with QUantum efficiency at Low Temperature (QULT) data, one can further enhance the data by adding spectral variations to the measurements. This paper presents an overview of LILT measurements and is only intended to be used as a guideline for material selection and performance predictions. As single junction and multi-junction cell technologies emerge, new test data must be collected. Cell materials included are Si, GaAs/Ge, GainP/GaAs/Ge, InP, InGaAs/InP, InP/InGaAs/InP, and GainP. Temperatures range as low as -175 C and intensities range from 1 sun to .02 suns.

Schelman, David A.↗

NASA NTRS1995

Low Intensity Low Temperature (LILT) Measurements and Coefficients on New Photovoltaic Structures

Past NASA missions to Mars, Jupiter and the outer planets were powered by radioisotope thermal generators (RTGs). Although these devices proved to be reliable, their high cost and highly toxic radioactive heat source has made them far less desirable for future planetary missions. This has resulted in a renewed search for alternate energy sources, some of them being photovoltaics (PV) and thermophotovoltaics (TPV). Both of these alternate energy sources convert light/thermal energy directly into electricity. In order to create a viable PV data base for planetary mission planners and cell designers, we have compiled low intensity low temperature (LILT) I-V data on single junction and multi-junction high efficiency solar cells. The cells tested here represent the latest photovoltaic technology. Using this LILT data to calculate Short Circuit Current (I(sub sc)), Open Circuit Voltage (V(sub os)), and Fill Factor (FF) as a function of temperature and intensity, an accurate prediction of cell performance under the AM0 spectrum can be determined. When combined with QUantum efficiency at Low Temperature (QULT) data, one can further enhance the data by adding spectral variations to the measurements. This paper presents an overview of LILT measurements and is only intended to be used as a guideline for material selection and performance predictions. As single junction and multi-junction cell technologies emerge, new test data must be collected. Cell materials included are Si, GaAs/Ge, GaInP/GaAs/GaAs, InP, InGaAs/InP, InP/InGaAs/InP, and GaInP. Temperatures range down to as low as -180 C and intensities range from 1 sun down to 0.02 suns. The coefficients presented in this paper represent experimental results and are intended to provide the user with approximate numbers.

Scheiman, David A.↗

NASA NTRSDate not supplied

Symmetry and Error Mitigation in Quantum Alternating Operator Ansatz

Quantum Alternating Operator Ansatz (QAOA) provides a platform for probing quantum advantage in optimization problems on NISQ hardware. By exploring symmetries in the system and the structure of unitaries in the algorithm, we proposed using problem-specific mixing operators to limit the quantum evolution within a subspace where the target state lives. As an example, in case of equality constraint, we studied the use of XY operators that preserve total Pauli Z. This QAOA variant, in the noiseless case, significantly outperforms the vanilla version of QAOA where the constraints are encoded as penalty in the cost Hamiltonian and the search is in the whole Hilbert space. In presence of noise, although the advantage still holds, error mitigation is needed for QAOA. I will overview our work on the design of QAOA in presence of symmetry, the implementation and compilation of XY-QAOA, its performance and error mitigation techniques in presence of noise.

Zhihui Wang↗

NASA NTRS1993

Theoretical calculations on the electron absorption spectra of selected Polycyclic Aromatic Hydrocarbons (PAH) and derivatives

As a theoretical component of the joint effort with the laboratory of Dr. Lou Allamandola to search for potential candidates for interstellar organic carbon compound that are responsible for the visible diffuse interstellar absorption bands (DIB's), quantum mechanical calculations were performed on the electron absorption spectra of selected polycyclic aromatic hydrocarbons (PAH) and derivatives. In the completed project, 15 different species of naphthalene, its hydrogen abstraction and addition derivatives, and corresponding cations and anions were studied. Using semiempirical quantum mechanical method INDO/S, the ground electronic state of each species was evaluated with restricted Hartree-Fock scheme and limited configuration interaction. The lowest energy spin state for each species was used for electron absorption calculations. Results indicate that these calculations are accurate enough to reproduce the spectra of naphthalene cation and anion observed in neon matrix. The spectral pattern of the hydrogen abstraction and addition derivatives predicted based on these results indicate that the electron configuration of the pi orbitals of these species is the dominant determinant. A combined list of 19 absorptions calculated from 4500 A to 10,400 A were compiled and suggested as potential candidates that are relevant for the DIB's absorptions. Continued studies on pyrene and derivatives revealed the ground state symmetries and multiplicities of its neutral, anionic, and cationic species. Spectral calculations show that the cation (B(sub 3g)-2) and the anion (A(sub u)-2) are more likely to have low energy absorptions in the regions between 10 kK and 20 kK, similar to naphthalene. These absorptions, together with those to be determined from the hydrogen abstraction and addition derivatives of pyrene, can be used to provide additional candidates and suggest experimental work in the search for interstellar compounds that are responsible for DIB's.

Du, Ping↗

DOE OSTI2026

Quantum Choreography of the Nucleus: Rotations, Vibrations, and Emergent Structure

Abstract Nuclei are complex many-body quantum systems where interactions of the neutrons and protons via the strong, the weak, and the electromagnetic forces lead to the emergence of simple patterns of energy states that have been described by various theoretical approaches. One of the goals of all the theoretical models is the development of a universal theory that can be applied across the entire chart of nuclides. Significant progress has been made by experiments as well as the increasing sophistication of models, but a universal theory has yet to be established. A recent review of nuclei in the Z = 50–82 region of the chart of nuclides has analyzed all the available compiled data from several decades of studies towards a clarification of the low-lying structure of nuclei. Other reviews have reported and explained the emergence of multiple different shapes in nuclei at somewhat higher excitation energies than the ground state. Some have challenged the interpretation of the first excited K π = 0 + band as a vibration of ground state. This work attempts to provide a guide to determining the nature of the first excited K π = 0 + band in nuclei by the combined use of nuclear lifetimes, energy level evolutions, dynamic moments of inertia, and intrinsic quadrupole moments extracted from transition probabilities. The result is that for a subset of the nuclei in this region, the K π = 0 + band is consistent with the traditional 𝛽-vibration description of an oscillation built on the ground state.

CHFB+5DCH↗

NASA NTRS2020

Propionitrile in the Two Lowest Excited Vibrational States in the Laboratory and on Titan

The rotational spectrum of propionitrile (ethyl cyanide, C2H5CN) in the two lowest excited vibrational states, ν(sub 13) = 1 and ν(sub 21) = 1, was studied in detail. The compiled experimental data set consisted of published line lists, lines measured from published spectra up to 645 GHz, and new measurements at frequencies from 8 to 331 GHz. The two states are subject to considerable mutual interaction but application of a- and b-axis Coriolis coupling model to the measured A-symmetry internal rotation substate transitions was found to be successful. A total of over 1900 transitions were fitted for J values up to 76 and Ka up to 24, resulting in determined vibrational separation between the two states ΔE = 6:2070246(14) cm(exp -1), and Coriolis coefficients |ζ(sup a)(sub 13,21)| = 0.378, |ζ(sup b) (sub 13,21)| = 0.127, in good agreement with quantum chemistry calculations. The new line catalog was used to model ALMA spectra of Titan’s atmosphere from 2016, fitting many weak lines not previously modeled. By including the vibrationally excited lines of C2H5CN and a new partition function, we derive a disk-averaged volume mixing ratio estimate in 2016 of 7.8 ± 0.2 ppb assumed constant above 300 km.

Analysis of rotational spectrum↗

NASA NTRS1972

Explicit expressions of the potential and its derivatives at the origin in terms of the scattering data

The quantum mechanical theory of scattering of a particle by a spherically symmetrical potential is presented. As in the inverse scattering problem, the input of the calculation is the scattering and bound-state data, and the output is data on the potential. The results discussed are explicit expressions for the values of the potential and its derivatives at the origin in terms of the scattering and boundstate data. Various methods to obtain these results are outlined. The presentation is aimed at introducing these various approaches. The simplest scattering problem (nonrelativistic S-wave scattering on a holomorphic potential without bound states) is used as the basis for discussion, and technicalities are omitted whenever possible without loss of clarity. A complete compilation is given of the results obtained to date in this field, including the treatment of higher partial waves and the Klein-Gordon and Dirac equations.

Calogero, F.↗

DOE OSTI2024

Native Two-Qubit Gates in Fixed-Coupling, Fixed-Frequency Transmons Beyond Cross-Resonance Interaction

Fixed-frequency superconducting qubits demonstrate remarkable success as platforms for stable and scalable quantum computing. Cross-resonance gates have been the workhorse of fixed-coupling, fixed-frequency superconducting processors, leveraging the entanglement generated by driving one qubit resonantly with a neighbor’s frequency to achieve high-fidelity, universal controlled- () gates. Here, we use on-resonant and off-resonant microwave drives to go beyond cross-resonance, realizing natively interesting two-qubit gates that are not equivalent to gates. In particular, we implement and benchmark native i , , i SWAP , and b gates; in fact, any SU ( 4 ) unitary can be achieved using these techniques. Furthermore, we apply these techniques for an efficient construction of the B gate: a perfect entangler from which any two-qubit gate can be reached in only two applications. We show that these native two-qubit gates are better than their counterparts compiled from cross-resonance gates. We elucidate the resonance conditions required to drive each two-qubit gate and provide a novel frame tracking technique to implement them in Qiskit. Published by the American Physical Society 2024

Physics↗

DOE OSTI2026

An Introduction to Variational Calculus

Variational Calculus is an advanced topic in mathematics. This document exists to compile the basics of Variational Calculus in a readable and digestible manner for application by engineers. This document is a living document and will be updated as time moves forward. It is the hope that by reading this document, the basics of Variational Calculus can be readily applied to any system/function of interest. This does not serve as a replacement for textbooks or other learned sources but should act as a companion piece to better serve the reader in times of confusion and distress.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Fault-tolerant resource comparison of qudit and qubit encodings for diagonal quadratic operators

Finite local Hilbert-space truncations arise naturally in quantum simulations of lattice field theories and motivate qudit encodings, but their fault-tolerant advantage over qubit encodings remains unclear. We compare the non-Clifford cost of implementing quadratic diagonal evolutions, exemplified by 𝑈 = 𝑒$^{−𝑖⁢𝑡⁢𝜙^2_𝑥}$ in a uniform field-amplitude discretization of a real scalar field, using either one logical 𝑑-level qudit or 𝑛 𝑏 = ⌈log 2⁡ 𝑑⌉ logical qubits. We analyze two standard settings: product-formula simulation and linear combination of unitaries (LCU) per block encoding, taking the resource metric to be the number of non-Clifford gates after synthesis into a discrete logical gate set. Because tight synthesis bounds for general single-qudit rotations are not known, we express the qudit constructions in terms of embedded two-level SU⁡(2) rotations and derive explicit finite-𝑑 break-even conditions for their synthesis cost; these serve as compiler targets for when qudit encodings can outperform the qubit baseline. Within the constructive models studied here, product-formula implementations would require an exponentially stronger per-primitive synthesis advantage for qudits to win asymptotically, while in the LCU setting the qubit encoding is asymptotically cheaper in 𝑑. Nevertheless, the finite-𝑑 threshold analysis identifies low-dimensional regions in which qudits can yield meaningful constant-factor savings, particularly for LCU-based implementations. As a secondary analysis of the LCU construction, we use an idealized negligible-overhead qubit-qudit code-switching model to give an absolute 𝑇-count comparison and reinterpret the savings as an allowable per-switch overhead budget.

Godwood, Samuel [Univ. of Liverpool (United Kingdo↗

NASA NTRS2020

Disruptive Technologies and Their Putative Impacts Upon Society and Aerospace- Entering The Virtual Age

Developments in technology over the recent decades have been extraordinary. They include the IT, bio, nano, and now quantum and energetics technology arenas and their many combinatorial interactions and impacts. In the main, these are at the frontiers of the small and in a combinational, synergistic feeding frenzy with each other. They fall under the broad category of Disruptive Technologies and have greatly altered society. The outlook for the runout of these and other technology developments augers mid-term to later alterations in components of the human existence theorem, including the requirement to work for our living and our physiological makeup and longevity (Ref 1). The IT revolution began in the 1950s with the development of solid-state electronics. The biologics revolution began later in the 1960s and 1970s with DNA and genomics, and the nano revolution in the 1990s with self-forming nano systems and carbon nanotubes. Quantum technology is now developing rapidly, aided by enabling nano systems, and the energetics revolution is providing ever more efficient and less expensive renewable energy sources. The IT revolution has produced improvements of an astounding eleven orders of magnitude in computing speed since the late 1950s. As we shift from silicon to biological, optical, nano, molecular, and atomic computing, improvements of some 4 orders of magnitude are evidently possible from either optical or DNA computing [Refs 2and 3], then there are combinatorials. Then there is quantum computing, under development worldwide for an increasing number of applications and proffering phenomenal capabilities. The current fastest computers are considerably beyond human brain speed. Machine intelligence is developing well after decades of inadequate machine capability, now no longer the case, and a detour into expert systems. Researchers in machine intelligence are now pursuing deep learning approaches using neural nets, which are proving to be extremely useful. Some believe the frontier of potential human-level machine intelligence may be found in biomimetics and brain-emulation approaches. There is even a possibility of “emergence”—i.e., when the machine intelligence is complex enough that it “wakes up,” as when human intelligence emerged via evolution during the million-plus years of the hunter-gatherer epoch [ Ref 4]. In fact, some posit that human intelligence can be improved upon and is only a cul-de-sac of what is conceivable. The IT revolution has produced massive changes in human society and economics—from the Internet, enabling the rapid expansion of knowledgeability (and even what is knowable), to an increasingly pervasive trend of “tele-everything.” The extraordinary compilation, storage, and availability of truly massive amounts of information could, when combined with AI and under the mantra of “big data,” greatly improve many of our technical and commercial processes and their content including elucidating new heuristic governing laws.

Dennis M. Bushnell↗