SEARCH · Engineering Papers

Results for “Theory”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 289 records · Page 16

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Nonlocal Effective Field Theory and Its Applications

We review recent applications of nonlocal effective field theory, particularly focusing on nonlocal chiral effective theory and nonlocal quantum electrodynamics (QED), as well as an extension of nonlocal effective theory to curved spacetime. For the chiral effective theory, we discuss the calculation of generalized parton distributions (GPDs) of the nucleon at nonzero skewness, along with the corresponding gravitational (or mechanical) form factors, within the convolution framework. In the QED application, we extend the nonlocal formulation to construct the most general nonlocal QED interaction, in which both the propagator and fundamental QED vertex are modified due to the nonlocal Lagrangian, while preserving the Ward–Green–Takahashi identities. For consistency with the modified propagator, a solid quantization is proposed, and the nonlocal QED is applied to explain the lepton g−2 anomalies without the introduction of new particles beyond the standard model. Finally, with an extension of the chiral effective action to curved spacetime, we investigate the nonlocal energy–momentum tensor and gravitational form factors of the nucleon with a nonlocal pion–nucleon interaction.

chiral effective field theory↗

DOE OSTI2022

Boundary theory of the X-cube model in the continuum

We study the boundary theory of the Z N X-cube model using a continuum perspective, from which the exchange statistics of a subset of bulk excitations can be recovered. We discuss various gapped boundary conditions that either preserve or break the translation/rotation symmetries on the boundary, and further present the corresponding ground state degeneracies on T 2 × I. The low-energy physics is highly sensitive to the boundary conditions: even the extensive part of the ground state degeneracy can vary when different sets of boundary conditions are chosen on the two boundaries. Here, we also examine the anomaly inflow of the boundary theory and find that the X-cube model is not the unique (3 + 1)-dimensional theory that cancels the 't Hooft anomaly of the boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Real Space Quantum Cluster Formulation for the Typical Medium Theory of Anderson Localization

We develop a real space cluster extension of the typical medium theory (cluster-TMT) to study Anderson localization. By construction, the cluster-TMT approach is formally equivalent to the real space cluster extension of the dynamical mean field theory. Applying the developed method to the 3D Anderson model with a box disorder distribution, we demonstrate that cluster-TMT successfully captures the localization phenomena in all disorder regimes. As a function of the cluster size, our method obtains the correct critical disorder strength for the Anderson localization in 3D, and systematically recovers the re-entrance behavior of the mobility edge. From a general perspective, our developed methodology offers the potential to study Anderson localization at surfaces within quantum embedding theory. This opens the door to studying the interplay between topology and Anderson localization from first principles.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Perturbation theory for the logarithm of a positive operator

In various contexts in mathematical physics, such as out-of-equilibrium physics and the asymptotic information theory of many-body quantum systems, one needs to compute the logarithm of a positive unbounded operator. Examples include the von Neumann entropy of a density matrix and the flow of operators with the modular Hamiltonian in the Tomita-Takesaki theory. Often, one encounters the situation where the operator under consideration, which we denote by ∆, can be related by a perturbative series to another operator ∆ 0 , whose logarithm is known. We set up a perturbation theory for the logarithm log ∆. It turns out that the terms in the series possess a remarkable algebraic structure, which enables us to write them in the form of nested commutators plus some “contact terms”.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Hartree–Fock–Bogoliubov theory for number-parity-violating fermionic Hamiltonians

It is usually asserted that physical Hamiltonians for fermions must contain an even number of fermion operators. This is indeed true in electronic structure theory. However, when the Jordan–Wigner (JW) transformation is used to map physical spin Hamiltonians to Hamiltonians of spinless fermions, terms that contain an odd number of fermion operators may appear. The resulting fermionic Hamiltonian thus does not have number parity symmetry and requires wave functions that do not have this symmetry either. In this work, we discuss the extension of standard Hartree–Fock–Bogoliubov (HFB) theory to the number-parity-nonconserving case. These ideas had appeared in the literature before but, perhaps for lack of practical applications, had, to the best of our knowledge, never been employed. We here present a useful application for this more general HFB theory based on coherent states of the SO(2M + 1) Lie group, where M is the number of orbitals. Here, we also show how using these unusual mean-field states can provide significant improvements when studying the JW transformation of chemically relevant spin Hamiltonians.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Monomer-dimer tensor-network basis for qubit-regularized lattice gauge theories

Traditional SU⁡(𝑁) lattice gauge theories (LGTs) can be formulated using an orthonormal basis constructed from the irreducible representations (irreps) 𝑉 𝜆 of the SU⁡(𝑁) gauge symmetry. On a lattice, the elements of this basis are tensor networks comprising dimer tensors on the links labeled by a set of irreps {𝜆 ℓ } and monomer tensors on sites labeled by {𝜆 𝑠 }. These tensors naturally define a local site Hilbert space, ℋ$^𝑔_𝑠$, on which gauge transformations act. Gauss’s law introduces an additional index 𝛼 𝑠 =1,2,…,𝒟⁡(ℋ$^𝑔_𝑠$) that labels an orthonormal basis of the gauge-invariant subspace of ℋ$^𝑔_𝑠$. This monomer-dimer tensor-network (MDTN) basis, |{𝜆 𝑠 },{𝜆 ℓ },{𝛼 𝑠 }⟩, of the physical Hilbert space enables the construction of new qubit-regularized SU⁡(𝑁) gauge theories that are free of sign problems while preserving key features of traditional LGTs. Here, we investigate finite-temperature confinement-deconfinement transitions in a simple qubit-regularized SU(2) and SU(3) gauge theory in 𝑑 =2 and 𝑑 =3 spatial dimensions, formulated using the MDTN basis, and show that they reproduce the universal results of traditional LGTs at these transitions. Additionally, in 𝑑 =1, we demonstrate using a plaquette chain that the string tension at zero temperature can be continuously tuned to zero by adjusting a model parameter that plays the role of the gauge coupling in traditional LGTs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Fixed-point quantum circuits for quantum field theories

Renormalization group ideas and effective operators are introduced to efficiently prepare ground states of massive lattice field theories on digital quantum devices. This is accomplished with a systematic approximation through localized unitaries that removes an exponentially costly barrier in the spatial volume of the quantum simulation. With these methods, classically computed ground states in a spatial volume L, containing a few Compton wavelengths, can be used to determine operators for preparing the ground state toward the thermodynamic limit with a precision improving as e –mL on beyond-classical quantum registers. Here, due to the exponential spatial decay of correlations in massive theories and the double exponential suppression of digitization artifacts in the number of qubits representing the scalar field, the derived fixed-point quantum circuits are expected to be relevant for simulations of quantum field theories throughout the evolution from small-scale near-term quantum devices to large-scale fault-tolerant quantum computers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Crossing Symmetric Dispersion Relations in Quantum Field Theories

For 2-2 scattering in quantum field theories, the usual fixed t dispersion relation exhibits only two-channel symmetry. This Letter considers a crossing symmetric dispersion relation, reviving certain old ideas from the 1970s. Rather than the fixed t dispersion relation, this needs a dispersion relation in a different variable z, which is related to the Mandelstam invariants s, t, u via a parametric cubic relation making the crossing symmetry in the complex z plane a geometric rotation. The resulting dispersion is manifestly three-channel crossing symmetric. We give simple derivations of certain known positivity conditions for effective field theories, including the null constraints, which lead to two sided bounds and derive a general set of new nonperturbative inequalities. We show how these inequalities enable us to locate the first massive string state from a low energy expansion of the four dilaton amplitude in type II string theory. We also show how a generalized (numerical) Froissart bound, valid for all energies, is obtained from this approach.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Thermalization of Gauge Theories from their Entanglement Spectrum

Using dual theories embedded into a larger unphysical Hilbert space along entanglement cuts, we study the entanglement structure of Z 2 lattice gauge theory in (2 + 1) spacetime dimensions. Here we demonstrate Li and Haldane’s conjecture, and show consistency of the entanglement Hamiltonian with the Bisognano-Wichmann theorem. Studying nonequilibrium dynamics after a quench, we provide an extensive description of thermalization in Z 2 gauge theory which proceeds in a characteristic sequence: Maximization of the Schmidt rank and spreading of level repulsion at early times, self-similar evolution with scaling coefficients α = 0.8 ± 0.2 and β = 0.0 ± 0.1 at intermediate times, and finally thermal saturation of the von Neumann entropy.

2-dimensional systems↗

DOE OSTI2023

Mean Field Theory of Self‐Organizing Memristive Connectomes

Abstract Biological neuronal networks are characterized by nonlinear interactions and complex connectivity. Given the growing impetus to build neuromorphic computers, understanding physical devices that exhibit structures and functionalities similar to biological neural networks is an important step toward this goal. Self‐organizing circuits of nanodevices are at the forefront of the research in neuromorphic computing, as their behavior mimics synaptic plasticity features of biological neuronal circuits. However, an effective theory to describe their behavior is lacking. This study provides for the first time an effective mean field theory for the emergent voltage‐induced polymorphism of circuits of a nanowire connectome, showing that the behavior of these circuits can be explained by a low‐dimensional dynamical equation. The equation can be derived from the microscopic dynamics of a single memristive junction in analytical form. The effective model is tested on experiments of nanowire networks and show that it fits both the potentiation and depression of these synapse‐mimicking circuits. It is shown that this theory applies beyond the case of nanowire networks by formulating a general mean‐field theory of conductance transitions in self‐organizing memristive connectomes.

Caravelli, Francesco↗

DOE OSTI2022

Microscopic Theory of Nuclear Fission

Nuclear fission represents the ultimate test for microscopic theories of nuclear structure and reactions. Fission is a large-amplitude, time-dependent phenomenon taking place in a self-bound, strongly interacting many-body system. It should, at least in principle, emerge from the complex interactions of nucleons within the nucleus. The goal of microscopic theories is to build a consistent and predictive theory of nuclear fission by using as only ingredients protons and neutrons, nuclear forces, and quantum many-body methods. Thanks to a constant increase in computing power, such a goal has never seemed more within reach. This chapter gives an overview both of the set of techniques used in microscopic theories to describe the fission process and of some recent successes achieved by this class of methods.

Nuclear physics and radiation physics↗

DOE OSTI2022

Phases of confining SU(5) chiral gauge theory with three generations

We explore the possible low energy phases of the confining non-supersymmetric SU(5) chiral gauge theory with three generations of fermions in the (10+ $\bar{5}$) representations. This theory has the same fermion and gauge matter content as the simplest Georgi-Glashow grand unified theory of the Standard Model and has an SU(3) × SU(3) × U(1) global symmetry. Using ’t Hooft anomaly matching, most attractive channel, and soft SUSY breaking approaches, we outline a number of possible consistent low energy vacua including one with a remnant SO(3) × U(1) symmetry that is analogous to the one-generation model. For the soft SUSY breaking approach, we find that as one extrapolates to large SUSY breaking to recover the original theory, a phase transition is possible. We show that such a phase transition is guaranteed if SUSY breaking is communicated via anomaly mediation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Pole skipping in holographic theories with gauge and fermionic fields

Abstract Using covariant expansions, recent work showed that pole skipping happens in general holographic theories with bosonic fields at frequencies i(l b −s)2πT, wherel b is the highest integer spin in the theory andstakes all positive integer values. We revisit this formalism in theories with gauge symmetry and upgrade the pole-skipping condition so that it works without having to remove the gauge redundancy. We also extend the formalism by incorporating fermions with general spins and interactions and show that their presence generally leads to a separate tower of pole-skipping points at frequencies i(l f −s)2πT,l f being the highest half-integer spin in the theory andsagain taking all positive integer values. We also demonstrate the practical value of this formalism using a selection of examples with spins 0,$$ \frac{1}{2} $$ 1 2 ,1,$$ \frac{3}{2} $$ 3 2 ,2.

Physics↗

DOE OSTI2024

A reactive electrochemomechanical theory for growth and remodeling of polyelectrolyte hydrogels and application to dynamic polymerization of $\text{DNA}$ hydrogels

Here this study develops a framework for growth and remodeling of active polyelectrolyte hydrogels that accounts for effects of compositional changes on the mechanical response. By developing a reactive electrochemomechanical theory, thermodynamical constraints upon reactive and remodeling processes are elucidated within a general framework that allows any number of chemical reactions to evolve the response of the gel and transfer mass and charge between constituents. Fully coupled, nonlinear constitutive relations are adopted for molar fluxes, allowing exploration of effects including cross-diffusion, electrophoresis, and electro-osmosis. A robust finite element implementation is developed in the open source FEBio software (febio.org) by exploiting an equivalence between electrochemomechanics and mixture theory. The implementation is verified against analytical solutions for free swelling, and a proper reduction to a prior chemomechanical theory is demonstrated for neutral gels swollen only by a solvent with no solutes. The theory and implementation are then applied to model the tunable large swelling achieved through dynamic polymerization of DNA crosslinkers seen in our recently developed experimental hydrogel system (Cangialosi et al., 2017). A novel constitutive model for reaction-driven evolution of the locking stretch λ L in a non-Gaussian mechanical free energy was developed, where the increasing concentration of DNA crosslinkers makes further swelling energetically favorable. With a single free parameter, excellent agreement was found between measured and predicted equilibrium swelling ratios. This study demonstrated the ability to extend the electrochemomechanical framework to include chemical reactions and composition-aware constitutive models, and showed that development of reactive models allows simulation of complex dynamic polymerization phenomena not treated before. The theoretical frame here can be further expanded in scope to incorporate additional non-ideal and nonlinear phenomena.

42 ENGINEERING↗

DOE OSTI2023

Emergence of 4 H $J^π$ = 1 - resonance in contact theories

We obtain the s- and p-wave low-energy scattering parameters for n 3 H elastic scattering and the position of the 4 H J π = 1 - resonance using the pionless effective field theory at leading order. Results are extracted with three numerical techniques: confining the system in a harmonic oscillator trap, solving the Faddeev-Yakubovsky equations in configuration space, and using an effective two-body cluster approach. The renormalization of the theory for the relevant amplitudes is assessed in a cutoff-regulator range between 1 fm -1 and 10 fm -1 . Most remarkably, we find a cutoff-stable/RG-invariant resonance in the 4 H J π = 1 - system. This p-wave resonance is a universal consequence of a shallow two-body state and the introduction of a three-body s-wave scale set by the triton binding energy. The stabilization of a resonant state in a few-fermion system through pure contact interactions has a significant consequence for the powercounting of the pionless theory. Specifically, it suggests the appearance of similar resonant states also in larger nuclei, like 16-oxygen, in which the theory’s leading order does not predict stable states. Those resonances would provide a starting state to be moved to the correct physical position by the perturbative insertion of sub-leading orders, possibly resolving the discrepancy between data and contact EFT.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell

The time to solution and parallel efficiency of several commonly used electronic structure methods (Hartree–Fock, density functional theory, second order perturbation theory, resolution of the identity second order perturbation theory, coupled cluster) are evaluated on both the Intel Xeon Haswell and the Intel Xeon Phi Knights Landing (KNL) architectures. The Haswell completes the benchmark calculations with a faster time to solution than the KNL for all molecules and methods tested. While the Haswell exhibits an average speedup of at least 3.5 relative to the KNL for all nonthreaded computations, the KNL has a better parallel efficiency than the Haswell with increasing core counts. The architectures are further tested using a more computationally costly coupled cluster method on a transition state reaction. The Haswell appears to be the best choice to minimize the time to solution, though for very large systems and high levels of theory that require memory intensive processes the superior memory hierarchy and larger on node memory of the KNL can make it a better choice. These results are used to showcase aspects of novel architectures that will increase efficiency for quantum chemistry applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory

Zero-field splitting (ZFS) is a fundamental molecular property that is especially relevant for single-molecule magnets (SMMs), electron paramagnetic resonance spectra, and quantum computing. Developing a method that can accurately predict ZFS parameters can be very powerful for designing new SMMs. One of the challenges is to include external correlation in an inherently multiconfigurational open-shell species for the accurate prediction of magnetic properties. Previously available methods depend on expensive multireference perturbation theory calculations to include external correlation. In this paper, we present spin-orbit-inclusive multiconfiguration and multistate pair-density functional theory (MC-PDFT) calculations of ZFSs; these calculations have a cost comparable to complete-active-space self-consistent field (CASSCF) theory, but they include correlation external to the active space. We found that combining a multistate formulation of MC-PDFT, namely, compressed-state multistate pair-density functional theory, with orbitals optimized by weighted-state-averaged CASSCF, yields reasonably accurate ZFS results

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories

Here, the accurate mapping of potential energy surfaces (PESs) is crucial to our understanding of the numerous physical and chemical processes mediated by atomic rearrangements, such as conformational changes and chemical reactions, and the thermodynamic and kinetic feasibility of these processes. Stochastic electronic structure theories, e.g., Quantum Monte Carlo (QMC) methods, enable highly accurate total energy calculations that in principle can be used to construct the PES. However, their stochastic nature poses a challenge to the computation and use of forces and Hessians, which are typically required in algorithms for minimum-energy pathway (MEP) and transition state (TS) identification, such as the nudged elastic band (NEB) algorithm and its climbing image formulation. Here, we present strategies that utilize the surrogate Hessian line-search method, previously developed for QMC structural optimization, to efficiently identify MEP and TS structures without requiring force calculations at the level of the stochastic electronic structure theory. By modifying the surrogate Hessian algorithm to operate in path-orthogonal subspaces and at saddle points, we show that it is possible to identify MEPs and TSs by using a force-free QMC approach. We demonstrate these strategies via two examples, the inversion of the ammonia (NH 3 ) molecule and the nucleophilic substitution (S N 2) reaction F – + CH 3 F → FCH 3 + F – . We validate our results using Density Functional Theory (DFT)- and Coupled Cluster (CCSD, CCSD(T))-based NEB calculations. We then introduce a hybrid DFT-QMC approach to compute thermodynamic and kinetic quantities, free energy differences, rate constants, and equilibrium constants that incorporates stochastically optimized structures and their energies, and show that this scheme improves upon DFT accuracy. Our methods generalize straightforwardly to other systems and other high-accuracy theories that similarly face challenges computing energy gradients, paving the way for highly accurate PES mapping, transition state determination, and thermodynamic and kinetic calculations at significantly reduced computational expense.

Iyer, Gopal R.↗