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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Thermal nature of confining strings

We investigate the quantum statistical properties of the confining string connecting a static fermion-antifermion pair in the massive Schwinger model. By analyzing the reduced density matrix of the subsystem located in between the fermion and antifermion, we demonstrate that as the interfermion separation approaches the string-breaking distance, the overlap between the microscopic density matrix and an effective thermal density matrix exhibits a pronounced, narrow peak, approaching unity at the onset of string breaking. This behavior reveals that the confining flux tube evolves toward a genuinely thermal state as the separation between the charges grows, even in the absence of an external heat bath. In other words, one cannot tell whether a reduced state of the subsystem arises from a surrounding heat bath or from entanglement with the rest of the system. The entanglement spectrum near the critical string-breaking distance exhibits a rapid transition from the dominance of a single state describing the confining electric string towards a strongly entangled state containing virtual fermion-antifermion pairs. Our findings establish a quantitative link between confinement, entanglement, and emergent thermality, and suggest that string breaking corresponds to a microscopic thermalization transition within the flux tube.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Enhancing multi-step quantum state tomography by PhaseLift

Multi-photon system has been studied by many groups, however the biggest challenge faced is the number of copies of an unknown state are limited and far from detecting quantum entanglement. The difficulty to prepare copies of the state is even more serious for the quantum state tomography. One possible way to solve this problem is to use adaptive quantum state tomography, which means to get a preliminary density matrix in the first step and revise it in the second step. In order to improve the performance of adaptive quantum state tomography, we develop a new distribution scheme of samples and extend it to three steps, that is to correct it once again based on the density matrix obtained in the traditional adaptive quantum state tomography. Our numerical results show that the mean square error of the reconstructed density matrix by our new method is improved to the level from 10{sup −4} to 10{sup −9} for several tested states. In addition, PhaseLift is also applied to reduce the required storage space of measurement operator. - Highlights: • PhaseLift is firstly applied in the adaptive quantum state tomography and the required store space of measurement operator is reduced. • Traditional adaptive quantum state tomography is extended to three-step adaptive quantum state tomography. • A new scheme of copy distribution of state is proposed to effectively use the limited copies of state. • For several tested states, the mean square error of the reconstructed state is reduced to 10{sup −9} from 10{sup −4}. • Fidelity is more accurately estimated with limited copies of state compared with traditional adaptive quantum state tomography.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Open effective field theories from deeply inelastic reactions

Effective field theories have often been applied to systems with deeply inelastic reactions that produce particles with large momenta outside the domain of validity of the effective theory. The effects of the deeply inelastic reactions have been taken into account in previous work by adding local anti-Hermitian terms to the effective Hamiltonian. Here we show that when multi-particle systems are considered, an additional modification is required in equations governing the density matrix. Finally, we define an effective density matrix by tracing over the states containing high-momentum particles, and show that it satisfies a Lindblad equation, with local Lindblad operators determined by the anti-Hermitian terms in the effective Hamiltonian density.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Matrix product density operators: Renormalization fixed points and boundary theories

We consider the tensors generating matrix product states and density operators in a spin chain. For pure states, we revise the renormalization procedure introduced in (Verstraete et al., 2005) and characterize the tensors corresponding to the fixed points. We relate them to the states possessing zero correlation length, saturation of the area law, as well as to those which generate ground states of local and commuting Hamiltonians. For mixed states, we introduce the concept of renormalization fixed points and characterize the corresponding tensors. We also relate them to concepts like finite correlation length, saturation of the area law, as well as to those which generate Gibbs states of local and commuting Hamiltonians. One of the main result of this work is that the resulting fixed points can be associated to the boundary theories of two-dimensional topological states, through the bulk-boundary correspondence introduced in (Cirac et al., 2011).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Overlapped embedded fragment stochastic density functional theory for covalently-bonded materials

The stochastic density functional theory (DFT) is a valuable linear-scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is achieved by introducing a controlled statistical error in the density, energy, and forces. The statistical error (noise) is proportional to the inverse square root of the number of stochastic orbitals and thus decreases slowly; however, by dividing the system into fragments that are embedded stochastically, the statistical error can be reduced significantly. This has been shown to provide remarkable results for non-covalently-bonded systems; however, the application to covalently bonded systems had limited success, particularly for delocalized electrons. Here, we show that the statistical error in the density correlates with both the density and the density matrix of the system and propose a new fragmentation scheme that elegantly interpolates between overlapped fragments. In conclusion, we assess the performance of the approach for bulk silicon of varying supercell sizes (up to N e = 16 384 electrons) and show that overlapped fragments reduce significantly the statistical noise even for systems with a delocalized density matrix.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Lindblad equation for the inelastic loss of ultracold atoms

The loss of ultracold trapped atoms due to highly inelastic reactions has previously been taken into account in effective theories for low-energy atoms by adding local anti-Hermitian terms to the effective Hamiltonian. We show that an additional modification is required in the equation governing the density matrix for multiatom systems. The effective density matrix obtained by tracing over states containing high-momentum atoms produced by the highly inelastic reactions satisfies the Lindblad equation, with local Lindblad operators that are determined by the anti-Hermitian terms in the effective Hamiltonian. We use the Lindblad equation to derive the universal relation for the two-atom inelastic loss rate for fermions with two spin states and the universal relation for the three-atom inelastic loss rate for identical bosons.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of Non-Hermiticity as a Diagnostic Indicator of Computational Accuracy

The fundamental non-Hermitian nature of the forms of the coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present paper shows how this can be used to an advantage. Specifically, the non-symmetric nature of the reduced one-particle density matrix (in the molecular orbital basis) is advocated as a diagnostic indicator of computational quality. In the limit of the full coupled-cluster theory [which is equivalent to full configuration interaction (FCI)], the electronic wave function and correlation energy are exact within a given one-particle basis set, and the symmetric character of the exact density matrix is recovered. The extent of the density matrix asymmetry is shown to provide a measure of “how difficult the problem is” (like the well-known T 1 diagnostic), but its variation with the level of theory also gives information about “how well this particular method works”, irrespective of the difficulty of the problem at hand. The proposed diagnostic is described and applied to a select group of small molecules, and an example of its overall utility for the practicing quantum chemist is illustrated through its application to the beryllium dimer (Be 2 ). Future application of this idea to excited states, open-shell systems, and symmetry-breaking problems and an extension of the method to the two-particle density are then proposed.

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

A numerically exact description of ultrafast vibrational decoherence in vibration-coupled electron transfer

Broadband pump–probe spectroscopy has been widely used to measure vibrational decoherence associated with the reaction coordinate in photoinduced ultrafast vibration-coupled electron transfer (VCET) reactions. These experiments provide insight into the interplay of intramolecular coordinates along the reaction coordinate. However, a general theoretical foundation for analyzing, and even for explaining rigorously, these data is lacking. In this work, we study vibrational decoherence in a model VCET reaction using the nearly exact time-dependent density matrix renormalization group simulation method. We explore how analyzing the density matrix with quantum information measures can help elucidate the evolution of vibrational coherence in simulations of dynamics. We examine how vibrational coherence is affected by electron transfer on the timescale of approximately 100 femtoseconds. Our results suggest that electron transfer, in the nonadiabatic model, changes the vibrational equilibrium position abruptly—an example of a “quantum quench” event. This explains the concomitant vibrational decoherence. We find that abrupt vibrational decoherence can be mitigated by wavepacket motion occurring on the timescale of the electron transfer.

Science & Technology - Other Topics↗
NASA NTRSDate not supplied

Logical shadow tomography: Efficient estimation of error-mitigated observables

We introduce a technique to estimate error-mitigated expectation values on noisy quantum computers. Our technique performs shadow tomography on a logical state to produce a memory-efficient classical reconstruction of the noisy density matrix. Using efficient classical post-processing, one can mitigate errors by projecting into the codespace as in subspace expansion and taking powers of the density matrix as in virtual distillation. Relative to subspace expansion which requires Ω (2^((n-1)k) samples to estimate a Pauli observable with an [[n; k]] stabilizer code, our technique requires only Ө(2^k) samples. Relative to virtual distillation, our technique can compute powers of the density matrix without implementing additional copies of quantum states the quantum computer. We present numerical results using logical states encoded with up to sixty physical qubits and show fast convergence to error-free expectation values with only 10^5 samples under 1% depolarizing noise.

quantum computing↗
DOE OSTI2025

Holographic View of Mixed-State Symmetry-Protected Topological Phases in Open Quantum Systems

We establish a holographic duality between d -dimensional mixed-state symmetry-protected topological (mSPT) phases and ( d + 1 ) -dimensional subsystem symmetry-protected topological (SSPT) states. Specifically, we show that the reduced density matrix of the boundary layer of a ( d + 1 ) -dimensional SSPT state with subsystem symmetry S and global symmetry G corresponds to a d -dimensional mSPT phase with strong S and weak G symmetries. Conversely, we demonstrate that the wave function of an SSPT state can be constructed by replicating the density matrix of the corresponding lower-dimensional mSPT phase. This mapping links the density matrix in lower dimensions to the entanglement properties of higher-dimensional wave functions, providing an approach for analyzing nonlinear quantities and quantum information metrics in mixed-state systems. Our duality offers a new perspective for studying intrinsic mSPT phases that are unique to open quantum systems, without pure-state analogues. We show that strange correlators and twisted Rényi- N correlators can diagnose these nontrivial phases and we explore their connection to strange correlators in pure-state SSPT phases. Furthermore, we discuss several implications of this holographic duality, including a method for preparing intrinsic mSPT phases through the duality. Published by the American Physical Society 2025

Sun, Shijun (ORCID:0000000168880030)↗
DOE OSTI2023

Comments on the entanglement spectrum of de Sitter space

We argue that the Schwarzschild-de Sitter black hole entropy formula does not imply that the entanglement spectrum of the vacuum density matrix of de Sitter space is flat. Specifically, we show that the expectation value of a random projection operator of dimension d >> 1, on a Hilbert space of dimension D >> d and in a density matrix ρ = e –K with strictly positive spectrum, is $\frac{d}{D} \large{(}1 + o \large{(}\frac{1}{\sqrt{d}}\large{)}$, independent of the spectrum of the density matrix. In addition, for a suitable class of spectra the asymptotic estimates Tr (ρK) ~ ln D – o(1) and Tr [ρ(K – $\langle$K$\rangle$) 2 ] = a $\langle$K$\rangle$ are compatible for any order one constant a. We discuss a simple family of matrix models and projections that can replicate such modular Hamiltonians and the SdS entropy formula.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Communication: A difference density picture for the self-consistent field ansatz

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this “difference self-consistent field (dSCF)” picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TERACHEM SCF implementation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Quantum kinetic theory of the chiral anomaly

We present a general quantum kinetic theory of low-field magnetotransport in weakly disordered crystals that accounts fully for the interplay between electric-field-induced interband coherence, Bloch-state scattering, and an external magnetic field. The quantum kinetic equation we derive for the Bloch-state density matrix naturally incorporates the momentum-space Berry phase effects whose influence on Bloch-state wave-packet dynamics is normally incorporated into transport theory in an ad hoc manner. The Berry phase correction to the momentum-space density of states in the presence of an external magnetic field implied by semiclassical wave-packet dynamics is captured by our theory as an intrinsic density-matrix response to a magnetic field. We propose a simple and general procedure for expanding the linear response of the Bloch-state density matrix to an electric field in powers of magnetic field. As an illustration, we apply our theory to magnetotransport in Weyl semimetals. Furthermore we show that the chiral anomaly (positive magnetoconductivity quadratic in magnetic field) that appears when separate Fermi surface pockets surround distinct Weyl points survives only when intervalley scattering is very weak compared to intravalley scattering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Gapped-filtering for efficient Chebyshev expansion of the density projection operator

In this paper, we develop the gapped-filtering method, whereby a short Chebyshev expansion accurately represents the density-matrix operator. The method optimizes the Chebyshev coefficients to give the correct density matrix at all energies except within the gapped region where there are no eigenstates. Gapped filtering reduces the number of required terms in the Chebyshev expansion compared to traditional expansion methods, as long as one knows or can determine efficiently the HOMO and LUMO positions. The reduction is especially noticeable (factors of 2-3) when high accuracy is sought. To exemplify the method, we use gapped-filtering to increase the efficiency of stochastic-GW calculations.

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

Conformal collider physics meets LHC data

The remarkably high energies of the Large Hadron Collider (LHC) have allowed for the first measurements of the shapes and scalings of multipoint correlators of energy flow operators, ⟨ Ψ | E ( n → 1 ) E ( n → 2 ) ⋯ E ( n → k ) | Ψ ⟩ , providing new insights into the Lorentzian dynamics of quantum chromodynamics (QCD). In this letter, we use recent advances in effective field theory to derive a rigorous factorization theorem for the light-ray density matrix, ρ = | Ψ ⟩ ⟨ Ψ | , inside high transverse momentum jets at the LHC. Using the light-ray operator product expansion, the scaling behavior of multipoint correlators can be computed from the expectation value of the twist-2 spin- J light-ray operators, O [ J ] , in this state, Tr [ ρ O [ J ] ] . We compute the light-ray density matrix at next-to-leading order, and combine this with results for the next-to-leading logarithmic scaling behavior of the correlators up to six-points, comparing with CMS open data. This theoretical accuracy allows us to resolve the quantum scaling dimensions of QCD light-ray operators inside jets at the LHC. Our factorization theorem for the light-ray density matrix at the LHC completes the link between recent developments in the study of energy correlators and LHC phenomenology, opening the door to a wide variety of precision jet substructure studies. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Spectral-partitioned Kohn-Sham density functional theory

Here we introduce a general, variational scheme for systematic approximation of a given Kohn-Sham free-energy functional by partitioning the density matrix into distinct spectral domains, each of which may be spanned by an independent diagonal representation without requirement of mutual orthogonality. It is shown that by generalizing the entropic contribution to the free energy to allow for independent representations in each spectral domain, the free energy becomes an upper bound to the exact (unpartitioned) Kohn-Sham free energy, attaining this limit as the representations approach Kohn-Sham eigenfunctions. A numerical procedure is devised for calculation of the generalized entropy associated with spectral partitioning of the density matrix. The result is a powerful framework for Kohn-Sham calculations of systems whose occupied subspaces span multiple energy regimes. As a case in point, we apply the proposed framework to warm- and hot-dense matter described by finite-temperature density functional theory, where at high energies the density matrix is represented by that of the free-electron gas, while at low energies it is variationally optimized. We derive expressions for the spectral-partitioned Kohn-Sham Hamiltonian, atomic forces, and macroscopic stresses within the projector-augmented wave (PAW) and the norm-conserving pseudopotential methods. It is demonstrated that at high temperatures, spectral partitioning facilitates accurate calculations at dramatically reduced computational cost. Moreover, as temperature is increased, fewer exact Kohn-Sham states are required for a given accuracy, leading to further reductions in computational cost. Finally, it is shown that standard multiprojector expansions of electronic orbitals within atomic spheres in the PAW method lack sufficient completeness at high temperatures. Spectral partitioning provides a systematic solution for this fundamental problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Relic neutrino decoupling with flavour oscillations revisited

We study the decoupling process of neutrinos in the early universe in the presence of three-flavour oscillations. The evolution of the neutrino spectra is found by solving the corresponding momentum-dependent kinetic equations for the neutrino density matrix, including for the first time the proper collision integrals for both diagonal and off-diagonal elements. This improved calculation modifies the evolution of the off-diagonal elements of the neutrino density matrix and changes the deviation from equilibrium of the frozen neutrino spectra. However, it does not vary the contribution of neutrinos to the cosmological energy density in the form of radiation, usually expressed in terms of the effective number of neutrinos, N{sub eff}. We find a value of N{sub eff}=3.045, in agreement with previous theoretical calculations and consistent with the latest analysis of Planck data. This result does not depend on the ordering of neutrino masses. We also consider the effect of non-standard neutrino-electron interactions (NSI), predicted in many theoretical models where neutrinos acquire mass. For two sets of NSI parameters allowed by present data, we find that N{sub eff} can be reduced down to 3.040 or enhanced up to 3.059.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Bulk connectedness and boundary entanglement

Here we prove, for any state in a conformal field theory defined on a set of boundary manifolds with corresponding classical holographic bulk geometry, that for any bipartition of the boundary into two non-clopen sets, the density matrix cannot be a tensor product of the reduced density matrices on each region of the bipartition. In particular, there must be entanglement across the bipartition surface. We extend this no-go theorem to general, arbitrary partitions of the boundary manifolds into non-clopen parts, proving that the density matrix cannot be a tensor product. Finally, this result gives a necessary condition for states to potentially correspond to holographic duals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗