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Results for “quantum state compression”

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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Modeling strain and quantum confinement in GaAs/Ga x In 1−x P superlattices for spin-polarized electron sources

In this study, we systematically design and simulate a series of GaAs-based superlattice configurations aimed at enhancing heavy-hole–light-hole band splitting while simultaneously optimizing band alignment to reduce the conduction band barrier, thereby facilitating efficient electron transport. These combined effects are crucial for achieving high electron spin polarization and high quantum efficiency, the two key performance metrics of next-generation spin-polarized electron sources. We investigated three types of superlattice architectures: (1) compressively strained GaAs wells on GaInP barriers, yielding a maximum band splitting of 140 meV, (2) lattice-matched GaAs/GaInP structures, resulting in the maximum band splitting of 75 meV, and (3) tensile strained GaAs wells on GaInP barriers, with a maximum band splitting of 40 meV. The results demonstrate the tunability of heavy-hole–light-hole band splitting and establish a design framework for high-performance spin-polarized photocathodes based on a combination of strain engineering, quantum confinement, and optimized heterostructure design.

Electron sources↗
DOE OSTI2026

Scalable Quantum Monte Carlo Method for Polariton Chemistry via Mixed Block Sparsity and Tensor Hypercontraction Method

We present a reduced-scaling auxiliary-field quantum Monte Carlo (AFQMC) framework designed for large molecular systems and ensembles, with or without coupling to optical cavities. Our approach leverages the natural block sparsity of the Cholesky decomposition (CD) of electron repulsion integrals in molecular ensembles and employs tensor hypercontraction (THC) to efficiently compress low-rank Cholesky blocks. By representing the Cholesky vectors in a mixed format, keeping high-rank blocks in block-sparse form and compressing low-rank blocks with THC, we reduce the scaling of exchange-energy evaluation from quartic to robust cubic in the number of molecular orbitals N, while lowering memory from cubic toward quadratic. Benchmark analyses on one-, two-, and three-dimensional molecular ensembles (up to ∼1,200 orbitals) show that (a) the number of nonzeros in Cholesky tensors grows linearly with system size across dimensions; (b) the average numerical rank increases sublinearly and does not saturate at these sizes; and (c) rank heterogeneity─some blocks nearly full rank and many low rank, naturally motivates the proposed mixed block sparsity and THC scheme for efficient calculation of exchange energy. In conclusion, we demonstrate that the mixed scheme yields cubic wall-time scaling with favorable prefactors and preserves AFQMC accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Understanding the evolution of liquid and solid microjets from grooved Sn and Cu samples using radiography

Experiments were performed on grooved Sn and Cu samples to study the temporal evolution of microjets. Jets were generated by the impact of gun-launched flyer plates against the back of grooved targets made from either Cu or Sn (groove depth of ~250 μm). The Hugoniot states in the various Sn targets encompassed conditions where solid phases are maintained throughout (7 and 16 GPa) and also conditions where melting occurs upon the release of compression (25 and 34 GPa); the transition occurs near a Hugoniot pressure of 23 GPa. Cu targets at 27 and 56 GPa provide comparisons in which the jets move at similar speeds but remain solid. In all cases, the spatial distribution of mass within the microjets was measured using high-speed synchrotron radiography. The result is a time history of the jet thickness profile from which quantities like total jet mass and jet velocity can be derived. In both the solid and liquid states, we generally observe that an increase in the shock strength leads to an increase in jet mass. However, this trend breaks down for Hugoniot states near the transition from continuously solid to melted-on-release. This is evidenced by the observation that there was no difference in the rate of mass flow in Sn jets at 16 and 25 GPa, while similar pressure jumps on either side of this range caused substantial changes in the jet mass. This contrasts with the behavior of smaller polishing defects that were present on the same samples (~1 μm deep). From these, no ejecta mass was detected below the melt boundary, but obvious microjets were generated once melting occurred. This indicates that crossing the bulk melt-on-release threshold can alternately promote or inhibit the flow of mass into microjets based on the amplitude of the initial perturbation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

High Energy Density Physics of Inertial Confinement Fusion Ablator Materials (Final Technical Report)

The goal of this project was to conduct dynamic compression experiments and predictive simulations to reveal the fundamental high-energy-density (HED) physics of amorphous carbon. These results are essential for assessing amorphous carbon as a potential ablator material for next generation of inertial confinement fusion (ICF) capsules. We made significant progress in exploring the HED properties of amorphous carbon through experiments at Omega EP Laser and the European XFEL, in addition to billion-atom, quantum-accurate molecular dynamics (MD) simulations. Through our joint experimental and simulation program, we mapped the phase diagram of amorphous carbon, uncovering its range of metastability and identifying phase transitions to diamond and liquid carbon along the Hugoniot and at higher pressures using double shock compression pathways. Our findings indicate that amorphous carbon melts at significantly lower shock pressures than high-density carbon (diamond). However, nanocrystalline diamond nucleates across a broad range of pressures and temperatures. This emergence of the nanocrystalline microstructure during compression can negatively impact the planarity of the shock front and potentially trigger ablator/fuel mixing during Inertial Fusion Energy (IFE) applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Ramp compression of tantalum to multiterapascal pressures: Constraints of the thermal equation of state to 2.3 TPa and 5000 K

We report measurements of the compressibility of ramp compressed tantalum to a final stress of 2.3 TPa corresponding to threefold volumetric compression. Using these data, we extended the experimental constraint on the Ta cold compression curve by an order of magnitude in pressure. Furthermore, by combining the resulting data with previous measurements of shock compression and ambient pressure heating, we construct an experimentally bounded and thermodynamically consistent equation of state model for Ta which has 2% uncertainty in pressure at 1 TPa. We therefore propose Ta as an in situ pressure scale for laser-heated static compression experiments which were recently able to reach terapascal pressures and thousands of degrees Kelvin. Our new equation of state of Ta is experimentally constrained at extreme pressures and temperatures relevant to a wide range of planetary interiors and will allow for more accurate comparison between experimental measurements and theory at extreme conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Structural complexity in ramp-compressed sodium to 480 GPa

Abstract The properties of all materials at one atmosphere of pressure are controlled by the configurations of their valence electrons. At extreme pressures, neighboring atoms approach so close that core-electron orbitals overlap, and theory predicts the emergence of unusual quantum behavior. We ramp-compress monovalent elemental sodium, a prototypical metal at ambient conditions, to nearly 500 GPa (5 million atmospheres). The 7-fold increase of density brings the interatomic distance to 1.74 Å well within the initial 2.03 Å of the Na + ionic diameter, and squeezes the valence electrons into the interstitial voids suggesting the formation of an electride phase. The laser-driven compression results in pressure-driven melting and recrystallization in a billionth of a second. In situ x-ray diffraction reveals a series of unexpected phase transitions upon recrystallization, and optical reflectivity measurements show a precipitous decrease throughout the liquid and solid phases, where the liquid is predicted to have electronic localization. These data reveal the presence of a rich, temperature-driven polymorphism where core electron overlap is thought to stabilize the formation of peculiar electride states.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Straintronics with single-layer MoS 2 : A quantum Monte Carlo study

Using state-of-the-art quantum Monte Carlo (QMC) methods, we study straintronic properties of a single MoS 2 monolayer. 2D MoS 2 is a quintessential straintronic material for which many experiments have been performed. First, we determine the equilibrium atomic structure which is not known experimentally and is strictly needed to correctly determine the straintronic properties. That enables us to precisely analyze the quasiparticle band gaps for any applied biaxial strain, which we describe by a bivariate paraboloid function of lattice constant and internal structural parameter. Using the fixed-node QMC calculations fitted by analytical formulas, we localize the following excited state crossings between the direct, K → K , and indirect Γ → X and K → K /2 excitations. Based on this highly accurate many-body treatment, we predict a gauge factor of 136 meV/% for the K → K transition and a fairly narrow window of ≈ 2.8 % from compressive to mildly tensile strains, accounting for only ≈ 0.3 eV band gap change maintaining the direct character of the gap. Consequently, we suggest that, compared to other 2D materials, such as phosphorene, there is only a limited straintronic tuneability in this material often studied for its straintronic properties. QMC results are compared to results of standard DFT modeling, which reveal insights into the corresponding inaccuracies and therefore open a window for educated use of rapid DFT approaches. Published by the American Physical Society 2024

Huang, Y.↗
DOE OSTI2025

Strain-tunable microwave-resonance technique for quantum materials

By integrating a dielectric microwave resonator with a piezoelectric-based strain device, we develop an in situ strain-tunable microwave spectroscopy technique that enables contactless measurements of material properties under strain. To demonstrate the capability of this device, we measure the strain-dependent microwave surface impedance of the representative iron-based superconductor Ba⁢Fe 2 (As 1−𝑥 ⁢P 𝑥 ) 2 at the slightly overdoped composition. We successfully control and observe the suppression of superconductivity under both compressive and tensile anisotropic lattice distortions along the tetragonal [110] T direction, as manifested by changes in the quality factor and resonance frequency shifts of microwave resonance. Furthermore, strain-induced changes in microwave surface resistivity, an extension of conventional DC-limit transport elastoresistivity to the microwave regime, provide information on electronic anisotropy equivalent to that of DC elastoresistivity, while offering a contactless alternative. Furthermore, our strain-tunable cavity therefore serves as a powerful, contactless probe of fundamental material properties under strain and may also potentially facilitate the design of hybrid quantum systems with strain-engineered quantum degrees of freedom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

From broadband biphotons to frequency combs via spectral compression with time-varying cavities

Biphoton frequency combs are promising resources for quantum networking due in large part to their compatibility with the telecommunication infrastructure. Here, in this work, we propose a method to periodically compress broadband frequency-entangled photons into biphoton frequency combs by utilizing time-varying linear cavities. Our approach hinges on rapid modulation of the input cavity coupling, yielding high spectral purity in each output comb line similar to that achieved with narrowband filters, but without the associated loss in flux. We examine the dependence of spectral purity and compression on coupling strength, cavity loss, and switching speed, finding realistic regimes supporting purities in excess of 0.999 and peak enhancement factors of 100× and beyond.

Myilswamy, Karthik V. [Purdue Univ., West Lafayett↗
DOE OSTI2022

Recent Advances toward Efficient Calculation of Higher Nuclear Derivatives in Quantum Chemistry

In this article, we provide an overview of state-of-the-art techniques that are being developed for efficient calculation of second and higher nuclear derivatives of quantum mechanical (QM) energy. Calculations of nuclear Hessians and anharmonic terms incur high costs and memory and scale poorly with system size. Three emerging classes of methods—machine learning (ML), automatic differentiation (AD), and matrix completion (MC)—have demonstrated promise in overcoming these challenges. We illustrate studies that employ unsupervised ML methods to reduce the need for multiple Hessian calculations in dynamics simulations and those that utilize supervised ML to construct approximate potential energy surfaces and estimate Hessians and anharmonic terms at reduced cost. By extension, if electronic structure operations could be written in a manner similar to functions underlying ML methods, rapid differentiation or AD routines can be employed to inexpensively calculate higher arbitrary-order derivatives. While ML approaches are typically black-box, we describe methods such as compressed sensing (CS) and MC, which explicitly leverage problem-specific mathematical properties of higher derivatives such as sparsity and low-rank, to complete higher derivative information using only a small, incomplete sample. The three classes of methods facilitate reliable predictions of observables ranging from infrared spectra to thermal conductivity and constitute a promising way forward in accurately capturing otherwise intractable higher-order responses of QM energy to nuclear perturbations.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2026

A Tutorial on Bayesian analysis of linear shock compression data

Gas gun and other shock compression experiments often produce shock wave velocity measurements that are linearly associated with particle velocity. Traditionally, this empirical relationship is quantified with a single Hugoniot curve that is estimated using least squares regression. However, for downstream modeling and simulation tasks, it is often more useful to have multiple Hugoniot curves in the pressure–volume plane that are consistent with the data. We employ Bayesian uncertainty quantification methods as a framework for propagating measurement uncertainty through to model parameters and predictions. Specifically, this Tutorial shows how to sample multiple Hugoniot curves in the pressure–volume plane that are consistent with the shock wave-particle velocity measurements in a two-step Bayesian approach. First, we obtain an analytical expression for the posterior distribution of the linear model parameters using Bayesian linear regression. Second, we propagate samples from the posterior distribution through the Rankine–Hugoniot equations to yield Hugoniot curves in the pressure–volume plane. The procedure is demonstrated with publicly available data on argon, copper, and nickel, and compared against bootstrapping and linear regression. The Bayesian procedure is shown to be interpretable, computationally inexpensive, and less sensitive than an alternative bootstrapping approach to the removal of the point in the copper dataset that has the largest particle velocity. As a Tutorial on Bayesian methodology for the shock compression community, we provide several derivations and explanations that make this paper self-contained, and make all code and data available at github.com/llnl/BALSCD.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Activation of Semicore Electrons in Alkali Metals and Their Role in the B1–B2 Phase Transition under Pressure

Alkali fluorides are often thought of as archetypical ionic compounds whose structures can be understood in terms of the packing of rigid spheres. At ambient pressure, they assume the rocksalt (B1) structure, while under only a few GPa of pressure, the cesium chloride (B2) structure, with higher coordination numbers, is assumed for KF, RbF, and CsF. NaF requires almost 10 times more pressure to undergo this same phase transition, which has not been observed for LiF. Herein, we provide a detailed analysis, based upon quantum chemical calculations, explaining this behavior. We show that for the heavier alkali metals, the semicore p orbitals engage in metal-metal bonding in the B2 phase, facilitating the pressure-induced B1 → B2 structural transition. Furthermore, these findings suggest that the semicore orbitals of heavy alkali metals can be activated without the need of strong oxidants at very mild levels of compression, resulting in the formation of chemical bonds, challenging both traditional and modern core-valence distinctions. In addition, we argue that Cs 5p-5p bonding in CsCl occurs already at ambient pressure, stabilizing the B2 phase, and suggest experiments that may be able to detect signatures of such bonding.

Anions↗
DOE OSTI2025

Renormalization of states and quasiparticles in many-body downfolding

We explore the principles of many-body Hamiltonian complexity reduction via downfolding on an effective low-dimensional representation. We show that the renormalization factor provides a unique measure of the quality of the compression as it directly represents the projection between the approximate stationary state of the many-body Hamiltonian and the full many-body wavefunction. Hence, the renormalization factor is a measure of fidelity between the effective (reduced-rank) description and the full many-body treatment for arbitrary (i.e., ground and excited) states. When the entire problem is mapped on a system of interacting quasiparticles [Romanova et al., npj Comput. Mater. 9, 126 (2023)], the effective Hamiltonians can faithfully reproduce the physics only when a clear energy scale separation exists between the subsystems and their environment. We also demonstrate that it is necessary to include quasiparticle renormalization at distinct energy scales, capturing the distinct interaction between subsystems and their surrounding environments. Numerical results from simple, exactly solvable models highlight the limitations and strengths of this approach, particularly for ground and low-lying excited states. This work lays the groundwork for applying dynamical downfolding techniques to problems concerned with (quantum) interfaces.

Green-functions technique↗
DOE OSTI2022

Assessment of Physics Models for Phase Transition Kinetics

The time dependence of phase diagrams and how to model rate dependent transitions remains one of the key unanswered questions in physics. When a material is loaded dynamically through equilibrium phase boundaries, it is the kinetics that determines the real time expression of a phase transition. Here we report the atomic and nanosecond-scale quantification of kinetics of shock-driven phase transition in multiple materials. We uniquely make use of a both a simple shock as well as shock-and-hold loading pathways compress different crystalline solids and induce structural phase transitions below melt. Coupling shock loading with time-resolved synchrotron x-ray diffraction (DXRD), we probe the structural transformations of these solids in the short-lived high pressure and temperature states generated. The novelty and power of using DXRD for the assessment of kinetics of phase transitions lies in the ability to discover and identify new phases and to examine kinetics without prior knowledge of a material's phase diagram. Our results provide a quantified expression and a physics model of kinetics of formation of high-pressure phases under shock loading: transition incubation time, evolution, completion time and crystallization rate.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Generalized definition of the isothermal compressibility in (2+1)-flavor QCD

We introduce a generalized definition of the isothermal compressibility ($𝜅_{𝑇,𝜎{^2_𝑄}}$) calculable by keeping net conserved charge fluctuations rather than total number densities constant. We present lattice QCD results for this isothermal compressibility, expressed in terms of fluctuations of conserved charges that are related to baryon (𝐵), electric charge (𝑄), and strangeness (𝑆) quantum numbers. This generalized isothermal compressibility is compared with hadron resonance gas model calculations as well as with heavy-ion collision data obtained at RHIC and the LHC. We find $𝜅_{𝑇,𝜎{^2_𝑄}}$ = 13.8⁢(1.3) fm 3 /GeV at $𝑇_{\textrm{pc},0}$ =156.5⁢(1.5) MeV and $\hat{𝜇}_𝐵$ = 0. This finding is consistent with the rescaled result of the ALICE Collaboration, where we replaced the number of charged hadrons (𝑁 ch ) by the total number of hadrons (𝑁 tot ) at freeze-out. Normalizing this result with the QCD pressure (𝑃) we find that the isothermal compressibility on the pseudocritical line stays close to that of an ideal gas, i.e., $𝑃⁢𝜅_{𝑇,𝜎{^2_𝑄}} ≃$ 1.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Structure preserving transport stabilized compatible finite element methods for magnetohydrodynamics

Here, we present compatible finite element space discretizations for the ideal compressible magnetohydrodynamic equations. The magnetic field is considered both in div- and curl-conforming spaces, leading to a strongly or weakly preserved zero-divergence condition, respectively. The equations are discretized in space such that transfers between the kinetic, internal, and magnetic energies are consistent, leading to a preserved total energy. We also discuss further adjustments to the discretization required to additionally achieve magnetic helicity preservation. Finally, we describe new transport stabilization methods for the magnetic field equation which maintain the zero-divergence and energy conservation properties, including one method which also preserves magnetic helicity. The methods' preservation and improved stability properties are confirmed numerically using a steady state and a magnetic dynamo test case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Structure and density of silicon carbide to 1.5 TPa and implications for extrasolar planets

There has been considerable recent interest in the high-pressure behavior of silicon carbide, a potential major constituent of carbon-rich exoplanets. In this work, the atomic-level structure of SiC was determined through in situ X-ray diffraction under laser-driven ramp compression up to 1.5 TPa; stresses more than seven times greater than previous static and shock data. Here we show that the B1-type structure persists over this stress range and we have constrained its equation of state (EOS). Using this data we have determined the first experimentally based mass-radius curves for a hypothetical pure SiC planet. Interior structure models are constructed for planets consisting of a SiC-rich mantle and iron-rich core. Carbide planets are found to be ~10% less dense than corresponding terrestrial planets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗