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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Large classes of quantum scarred Hamiltonians from matrix product states

Motivated by the existence of exact many-body quantum scars in the Affleck-Kennedy-Lieb-Tasaki (AKLT) chain, in this work we explore the connection between matrix product state (MPS) wave functions and many-body quantum scarred Hamiltonians. We provide a method to systematically search for and construct parent Hamiltonians with towers of exact eigenstates composed of quasiparticles on top of an MPS wave function. These exact eigenstates have low entanglement in spite of being in the middle of the spectrum, thus violating the strong eigenstate thermalization hypothesis. Using our approach, we recover the AKLT chain starting from the MPS of its ground state, and we derive the most general nearest-neighbor Hamiltonian that shares the AKLT quasiparticle tower of exact eigenstates. We further apply this formalism to other simple MPS wave functions, and derive families of Hamiltonians that exhibit AKLT-like quantum scars. As a consequence, we also construct a scar-preserving deformation that connects the AKLT chain to the integrable spin-1 pure biquadratic model. Finally, we also derive other families of Hamiltonians that exhibit types of exact quantum scars, including a $\textit{U}$(1)-invariant perturbed Potts model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States

The lack of particle-hole attraction and orbital relaxation within time-dependent density functional theory (TDDFT) lead to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that uses optimized orbitals of the n - 1-electron system as the reference, building orbital relaxation and a proper hole into the initial density. Here, our approach is an exact generalization of the static-exchange approximation that ameliorates the particle-hole interaction error associated with the adiabatic approximation and reduces errors in TDDFT XAS by orders of magnitude. With a statistical performance of just 0.5 eV root-mean-square error and the same computational scaling as TDDFT under the core-valence separation approximation, we anticipate that this approach will be of great utility in XAS calculations of large systems.

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

Nonadiabatic couplings from a variational excited state method based on constrained DFT

Excited Costrained Density Functional Theory (XCDFT) is a variational excited state method that extends ground state DFT to the computation of low-lying excited states. It borrows much of the machinery of Constrained DFT (CDFT) with a crucial difference: the constraint imposes a population of one electron in the Hilbert space spanned by the virtuals of a reference ground state. Here, we present theory and implementation for evaluating nonadiabatic coupling vectors (NACVs) between the first excited state computed with XCDFT and the ground state. Our NACVs are computed analytically using density functional perturbation theory with a formalism that is general enough that could be applied to CDFT diabatic states. We showcase the new method with pilot NACV calculations for the conical intersection in H 3 , the avoided crossing in selenoacrolein, and the NACV magnitudes in azobenzene. Despite complications from the nonorthogonality of the wavefunctions, XCDFT’s energy surfaces and NACVs reproduce benchmark values and respect known sum rules within a reasonable degree. This shows that XCDFT is a viable method for nonadiabatic dynamics simulations.

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

Nonresonant Raman Control of Ferroelectric Polarization

Important advances is recently made in the search for materials with complex multi-phase landscapes that host photoinduced metastable collective states with exotic functionalities. In almost all cases so far, the desired phases are accessed by exploiting light–matter interactions via the imaginary part of the dielectric function through above-bandgap or resonant mode excitation. Nonresonant Raman excitation of coherent modes is experimentally observed and proposed for dynamic material control, but the resulting atomic excursion is limited to perturbative levels. Here, in this study, this challenge is overcome by employing nonresonant ultrashort pulses with low photon energies well below the bandgap. Using mid-infrared pulses, ferroelectric reversal is induced in lithium niobate, and the large-amplitude mode displacements are characterized through femtosecond stimulated Raman scattering and second harmonic generation. This approach, validated by first-principle calculations, defines a novel method for synthesizing hidden phases with unique functional properties and manipulating complex energy landscapes at reduced energy consumption and ultrafast speeds.

Shi, Jiaojian [Stanford Univ., CA (United States);↗
DOE OSTI2022

Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules

Abstract Diffusion quantum Monte Carlo (DMC) provides a powerful approach for obtaining the ground state energy and wave function of molecules, ions, and molecular clusters. The approach is uniquely well suited for studies of fluxional molecules, which undergo large amplitude vibrational motions even in their ground state. In contrast to the electronic structure problem, where the wave function must be antisymmetric with respect to exchange of any pair of electrons, the wave function for the ground vibrational state is nodeless. This greatly simplifies the application of DMC for vibrational problems. Because there is not a single potential function that can be used to describe the intramolecular and intermolecular interactions in all molecular systems, most methods that are used to describe nuclear quantum effects rely on a carefully chosen zero‐order description of the molecular vibrations. In contrast, DMC calculations can be performed in Cartesian coordinates, making the DMC algorithm easily transferable between different chemical systems. In this contribution, the theory that underlies DMC will be discussed along with important considerations for performing DMC calculations. Extensions for evaluating vibrationally excited states and molecular properties are also discussed. Insights that can be obtained from DMC calculations are illustrated in the context of the protonated water clusters. This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Theoretical and Physical Chemistry > Spectroscopy

Chemistry↗
DOE OSTI2020

Effective entropy of quantum fields coupled with gravity

Entanglement entropy, or von Neumann entropy, quantifies the amount of uncertainty of a quantum state. For quantum fields in curved space, entanglement entropy of the quantum field theory degrees of freedom is well-defined for a fixed background geometry. In this paper, we propose a generalization of the quantum field theory entanglement entropy by including dynamical gravity. The generalized quantity named effective entropy, and its Renyi entropy generalizations, are defined by analytic continuation of a replica calculation. The replicated theory is defined as a gravitational path integral with multiple copies of the original boundary conditions, with a co-dimension-2 brane at the boundary of region we are studying. We discuss different approaches to define the region in a gauge invariant way, and show that the effective entropy satisfies the quantum extremal surface formula. When the quantum fields carry a significant amount of entanglement, the quantum extremal surface can have a topology transition, after which an entanglement island region appears. Our result generalizes the Hubeny-Rangamani-Takayanagi formula of holographic entropy (with quantum corrections) to general geometries without asymptotic AdS boundary, and provides a more solid framework for addressing problems such as the Page curve of evaporating black holes in asymptotic flat spacetime. We apply the formula to two example systems, a closed two-dimensional universe and a four-dimensional maximally extended Schwarzchild black hole. We discuss the analog of the effective entropy in random tensor network models, which provides more concrete understanding of quantum information properties in general dynamical geometries. We show that, in absence of a large boundary like in AdS space case, it is essential to introduce ancilla that couples to the original system, in order for correctly characterizing quantum states and correlation functions in the random tensor network. Using the superdensity operator formalism, we study the system with ancilla and show how quantum information in the entanglement island can be reconstructed in a state-dependent and observer-dependent map. We study the closed universe (without spatial boundary) case and discuss how it is related to open universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Anomaly inflow, dualities, and quantum simulation of Abelian lattice gauge theories induced by measurements

Previous work [] has demonstrated that quantum simulation of Abelian lattice gauge theories (Wegner models including the toric code in a limit) in general dimensions can be achieved by local adaptive measurements on symmetry-protected topological (SPT) states with higher-form generalized global symmetries. The entanglement structure of the resource SPT state reflects the geometric structure of the gauge theory. In this work we explicitly demonstrate the anomaly inflow mechanism between the deconfining phase of the simulated gauge theory on the boundary and the SPT state in the bulk by showing that the anomalous gauge variation of the boundary state obtained by bulk measurement matches that of the bulk theory. Moreover, we construct the resource state and the measurement pattern for the measurement-based quantum simulation of a lattice gauge theory with a matter field (Fradkin-Shenker model), where a simple scheme to protect gauge invariance of the simulated state against errors is proposed. We further consider taking an overlap between the wave function of the resource state for lattice gauge theories and that of a parameterized product state, and we derive precise dualities between partition functions with insertion of defects corresponding to gauging higher-form global symmetries, as well as measurement-induced phases where states induced by a partial overlap possess different (symmetry-protected) topological orders. Measurement-assisted operators to dualize quantum Hamiltonians of lattice gauge theories and their noninvertibility are also presented. Published by the American Physical Society 2024

Okuda, Takuya↗
DOE OSTI2020

Computational thermodynamics and its applications

Thermodynamics is a science concerning the state of a system, whether it is stable, metastable or un- stable, when interacting with the surroundings. In this overview, fundamentals of thermodynamics are briefly reviewed through the combination of first and second laws of thermodynamics for open and nonequilibrium systems to demonstrate that the reversible equilibrium and irreversible nonequilibrium thermodynamics can be integrated to enhance the power and utilities of thermodynamics. The recent progresses in computational thermodynamics, the remaining challenges, and potential impacts in broad scientific fields are discussed here. It is shown that computational thermodynamics enables the modeling of thermodynamics of a state as a function of both external and internal variables and quantitative calculations of a broad range of properties of a multicomponent system in terms of first and second derivatives of energy, including not only equilibrium states when there are no driving forces for any internal processes and but also non-equilibrium states with driving forces for internal processes. Consequently, external constraints such as fixed strain and internal degree of freedoms such as ordering and defects can be described in a coherent framework and applied to materials design. Furthermore, two important but largely overlooked aspects in thermodynamics will be discussed, i.e. the rigorous application of statistical thermodynamics with the probability of configurations and their contributions to system properties, and the applications of second derivatives of energy with respect to either two extensive variables or two potentials or a mixture of them in terms of understanding and predicting emergent behaviors, critical phenomena, kinetic coefficients, and mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A novel technique for minimizing energy functional using neural networks

An energy functional describes the equilibrium state of a system. In this work, we present a novel technique, Functional Optimization using Neural Networks (FONN), for minimizing the system’s energy. FONN utilizes neural networks to process information at discrete grid points, considering their interactions with neighboring grid points, to update the state of the system. The training process involves formulating a loss function based on the system’s energy, and with the help of multiple fine-tuning steps, the method employs a progressive energy reduction technique that decreases the energy in multiple steps. FONN’s effectiveness is demonstrated across various problems, including the minimization of the heat and Lyapunov energy. Furthermore, the paper explores the minimization of the elastic bending energy with an area constraint.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

𝐷-shell mixing in light baryons and its effect on the orbital motion

The standard description of the nucleon in the nonrelativistic quark model is an 1S,L = 0 state without orbital motion. Yet, there are several indications from phenomenology that an admixture of states with nonzero orbital motion maybe substantial. In this paper we focus on the “second shell” of the nucleon excitations (D-shell), for which we give a modern description of the wave functions. We follow it by investigating what we call a “maximal mixing” scenario, assuming a hypothetical long-range tensor force. We give the explicit wave functions for all states, before and after mixing, and reassess many predictions such as the magnetic moments, the standard and transitional form-factors from the nucleon to N*. Unexpectedly, in this scenario we can reproduce the long-puzzling features of the Roper resonance N*(1440). But even in this extreme case, the admixture of the 1D,L = 2 state to a nucleon remains significantly smaller than expected from phenomenology.

Baryons↗
DOE OSTI2020

Genetic circuit characterization by inferring RNA polymerase movement and ribosome usage

To perform their computational function, genetic circuits change states through a symphony of genetic parts that turn regulator expression on and off. Debugging is frustrated by an inability to characterize parts in the context of the circuit and identify the origins of failures. Here, we take snapshots of a large genetic circuit in different states: RNA-seq is used to visualize circuit function as a changing pattern of RNA polymerase (RNAP) flux along the DNA. Together with ribosome profiling, all 54 genetic parts (promoters, ribozymes, RBSs, terminators) are parameterized and used to inform a mathematical model that can predict circuit performance, dynamics, and robustness. The circuit behaves as designed; however, it is riddled with genetic errors, including cryptic sense/antisense promoters and translation, attenuation, incorrect start codons, and a failed gate. While not impacting the expected Boolean logic, they reduce the prediction accuracy and could lead to failures when the parts are used in other designs. Finally, the cellular power (RNAP and ribosome usage) required to maintain a circuit state is calculated. This work demonstrates the use of a small number of measurements to fully parameterize a regulatory circuit and quantify its impact on host.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Selective oxidation and nickel enrichment hinders the repassivation kinetics of multi-principal element alloy surfaces

Robust and sustained corrosion resistance in multi-principal element alloys (MPEA) requires rapid repassivation, i.e. regrowth of the passive layer once it is damaged or destroyed at the surface. In this study, we show that the repassivation of Al 0.1 CrCoFeNi MPEA in 0.6 M NaCl solution is hindered at pH of ~ 2.4 - 6.8 due to the formation of a Ni-enriched subsurface layer as a result of selective oxidation and dissolution of several principal elements, which can be fully restored at pH of ~ 14 from the oxidation of all principal elements. Specifically, surface characterization via X-ray photoelectron spectroscopy (XPS), high-angle annular dark-field (HAADF) imaging in scanning transmission electron microscopy (STEM), and atom probe tomography (APT), are coupled with density functional theory (DFT) calculations to determine surface composition, oxidation state, and electron work function to uncover the structural origin of the pH-dependent repassivation mechanisms. It was found that selective oxidation of Cr, Co, and Fe in the acidic to neutral solutions altered the surface composition to be significantly enriched in Ni as compared to the bulk. Once the original passive film is destroyed locally by either pitting or tribocorrosion, this altered surface composition exhibited a much poorer repassivation capability due to the increased electron work function and reduced surface reactivity at higher Ni concentration. Finally, these understandings could shed light on the future compositional design of non-equiatomic MPEAs towards sustained repassivation and corrosion resistance over a wide pH range.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Approximate two-body generating Hamiltonian for the particle-hole Pfaffian wave function

We present two two-body Hamiltonians that approximate the exact particle-hole Pfaffian wave function with their ground states for all the system sizes where this wave function has been numerically constructed to date. The approximate wave functions have high overlap with the original and reproduce well the low-lying entanglement spectrum and structure factor. The approximate generating Hamiltonians are obtained by an optimization procedure where three to four pseudopotentials are varied in the neighbourhood of second Landau level Coulomb interaction or of a noninteracting model. They belong to a finite region in the variational space of Hamiltonians where each point approximately generates the particle-hole Pfaffian. Here we diagonalize the identified Hamiltonians for up to 20 electrons and find that for them the particle-hole Pfaffian shift appears energetically more favorable. The possibility to interpret the data in terms of composite fermions is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Advancing Multiscale Simulation of Plasma-Surface Interfaces

We report the development of an atomistic-informed, surface-state-dependent predictive model for particle exchange in a carbon-tungsten plasma-surface interface. The predictive model uses machine learning (ML) techniques to learn the energy and angular distributions for particle exchange and rate functions for surface state evolution from molecular dynamics simulations of cumulative bombardment of tungsten by energetic carbon ions. Each predictive component is sensitive to the energy and trajectory of incident plasma species and the surface state. The surface state is represented by a set of surface state descriptors, which were derived from the atomistic surface state for each independent carbon bombardment event. These descriptors are representative of the composition and degree of amorphization of the outermost angstrom of surface material and were chosen to optimize predictive performance for particle exchange at the interface. The distributions for particle exchange (reflection/sputtering) are demonstrated to vary with each surface state descriptor, motivating the development of surface-state-dependent particle exchange models for plasma simulations. The performance of various ML methods was compared, including polynomial quantile regression, artificial neural networks, k-nearest neighbors, and random forest algorithms, with polynomial regression performing the best for interpolation and extrapolation of learned relationships. In addition to the particle exchange model, a neutral network was developed and used to identify data sufficiency throughout surface descriptor space, which will enable real-time feedback during future data production to ensure data is produced where it is most needed, and we provide commentary on improvements to the data production workflow for future endeavors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Strong Proton‐Phonon Coupling Drives Fast Ion Transport in Perovskites

Conduction of protons in solids is a cooperative process propelled by phonons, with molecular details obscured by the irregular movements in the thermal bath. It is shown that substitution with Y forms an imaginary phonon mode, instrumental for the function as proton conductor and effectively lowering the activation barrier for proton transport. To untangle the interplay in the exemplary proton conductor BaSn 0.9 Y 0.1 O 3 , its crystallographic structure is determined with high resolution neutron diffractometry and its phonon density of states with density functional theory calculations, experimentally validated by element specific nuclear resonant vibration spectroscopy. Based on phonon analysis, a quantitative transport model is present, which predicts the activation energy and performance by the ratio of ionic radii. Rather than individual vibrational modes, it is the oxygen sub-lattice which exerts its momentum on the protons. The extent of this momentum transfer is governed by the ratio of ionic radii. This model extends the transition state theory by the phonon-phonon interaction and complements the previously proposed idea that lattice dynamics is decisive for proton transport and specifies which properties of the material exactly define the vibration properties.

activation barriers↗
DOE OSTI2020

Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction

The spin-state energetics of six Fe(II) molecular complexes are computed using the linear-response Hubbard U approach within DFT. The adiabatic energy differences, ΔE H-L , between the high-spin (S = 2) and the low-spin (S = 0) states are computed and compared with accurate-coupled cluster-corrected CASPT2 results. We show that DFT+U fails in correctly capturing the ground state for strong-field ligands yielding ΔE H-L that are almost constant throughout the molecular series. This bias toward high spin together with the metal/ligand charge transfer upon U correction are here quantified and explained using molecular orbital diagrams involving both σ- and π-bonding interactions. Furthermore, with increasing ligand-field strengths this bias also increases owing to the stronger molecular character of the metal/ligand Kohn–Sham orbitals thus resulting in large deviations from the reference larger than 4 eV. Smaller values of U can be employed to mitigate this effect and recover the right energetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗