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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Quantum simulation of molecules without fermionic encoding of the wave function

Abstract Molecular simulations generally require fermionic encoding in which fermion statistics are encoded into the qubit representation of the wave function. Recent calculations suggest that fermionic encoding of the wave function can be bypassed, leading to more efficient quantum computations. Here we show that the two-electron reduced density matrix (2-RDM) can be expressed as a unique functional of the unencoded N -qubit-particle wave function without approximation, and hence, the energy can be expressed as a functional of the 2-RDM without fermionic encoding of the wave function. In contrast to current hardware-efficient methods, the derived functional has a unique, one-to-one (and onto) mapping between the qubit-particle wave functions and 2-RDMs, which avoids the over-parametrization that can lead to optimization difficulties such as barren plateaus. An application to computing the ground-state energy and 2-RDM of H 4 is presented.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Quasi-Fermi liquid behavior in a one-dimensional system of interacting spinless fermions

We present numerical evidence for a paradigm in one-dimensional interacting fermion systems, whose phenomenology has traits of both Luttinger liquids and Fermi liquids. This state, dubbed a quasi-Fermi liquid, possesses a discontinuity in its fermion occupation number at the Fermi momentum. The excitation spectrum presents particlelike quasiparticles and absence of holelike quasiparticles, giving rise instead to edge singularities. Such a state is realized in a one-dimensional spinless fermion lattice Hamiltonian by fine-tuning the interactions to a regime where they become irrelevant in the renormalization group sense. We show, using uniform infinite matrix products states and finite-entanglement scaling analysis, that the system ground state is characterized by a Luttinger parameter K = 1 and a discontinuous jump in the fermion occupation number. We support the characterization with calculations of the spectral function that show a particle-hole asymmetry reflected in the existence of well-defined Landau quasiparticles above the Fermi level and edge singularities without the associated quasiparticles below. Furthermore, these results indicate that the quasi-Fermi liquid paradigm can be realized beyond the low-energy perturbative realm.

1-dimensional systems↗
DOE OSTI2024

Fermions at finite density in the path integral approach

Abstract We study relativistic fermionic systems in 3 + 1 spacetime dimensions at finite chemical potential and zero temperature, from a path-integral point of view. We show how to properly account for theiεterm that projects on the finite density ground state, and compute the path integral analytically for free fermions in homogeneous external backgrounds, using complex analysis techniques. As an application, we show that the U(1) symmetry is always linearly realized for free fermions at finite charge density, differently from scalars. We study various aspects of finite density QED in a homogeneous magnetic background. We compute the free energy density, non-perturbatively in the electromagnetic coupling and the external magnetic field, obtaining the finite density generalization of classic results of Euler-Heisenberg and Schwinger. We also obtain analytically the magnetic susceptibility of a relativistic Fermi gas at finite density, reproducing the de Haas-van Alphen effect. Finally, we consider a (generalized) Gross-Neveu model forNinteracting fermions at finite density. We compute its non-perturbative effective potential in the large-Nlimit, and discuss the fate of the U(1) vector and$$ {\mathbb{Z}}_2^A $$ ℤ 2 A axial symmetries.

Physics↗
DOE OSTI2022

Index-like theorem for massless fermions in spherically symmetric monopole backgrounds

In this paper we study massless fermions coupled to spherically symmetric SU(N) monopoles without Yukawa couplings between the Higgs and fermion fields. The corresponding Dirac operator is not Fredholm and the associated eigenfunctions are not L 2 -normalizable. Here we derive a formula for the dimension of the plane-wave normalizable kernel of such a Dirac operator for fermions of any representation of SU(N) in the presence of any spherically symmetric monopole background. Notably, our results also apply to fermions coupled to monopoles that preserve non-abelian gauge symmetry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Fermionic shift symmetries in (anti) de Sitter space

We study extended shift symmetries that arise for fermionic fields on anti-de Sitter (AdS) space and de Sitter (dS) space for particular values of the mass relative to the curvature scale. We classify these symmetries for general mixed-symmetry fermionic fields in arbitrary dimension and describe how fields with these symmetries arise as the decoupled longitudinal modes of massive fermions as they approach partially massless points. For the particular case of AdS 4 , we look for non-trivial Lie superalgebras that can underly interacting theories that involve these fields. We study from this perspective the minimal such theory, the Akulov-Volkov theory on AdS 4 , which is a non-linear theory of a spin-1/2 Goldstino field that describes the spontaneous breaking of $\mathcal{N}$ = 1 supersymmetry on AdS 4 down to the isometries of AdS 4 . We show how to write the nonlinear supersymmetry transformation for this theory using the fermionic ambient space formalism. We also study the Lie superalgebras of candidate multi-field examples and rule out the existence of a supersymmetric special galileon on AdS 4 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

The inversion formula and 6j symbol for 3d fermions

In this work we study the 6 j symbol of the 3 d conformal group for fermionic operators. In particular, we study 4-point functions containing two fermions and two scalars and also those with four fermions. By using weight-shifting operators and harmonic analysis for the Euclidean conformal group, we relate these spinning 6 j symbols to the simpler 6 j symbol for four scalar operators. As one application we use these techniques to compute 3 d mean field theory (MFT) OPE coefficients for fermionic operators. We then compute corrections to the MFT spectrum and couplings due to the inversion of a single operator, such as the stress tensor or a low-dimension scalar. These results are valid at finite spin and extend the perturbative large spin analysis to include non-perturbative effects in spin.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Fermion–boson many-body interplay in a frustrated kagome paramagnet

Kagome-nets, appearing in electronic, photonic and cold-atom systems, host frustrated fermionic and bosonic excitations. However, it is rare to find a system to study their fermion–boson many-body interplay. Here we use state-of-the-art scanning tunneling microscopy/spectroscopy to discover unusual electronic coupling to flat-band phonons in a layered kagome paramagnet, CoSn. We image the kagome structure with unprecedented atomic resolution and observe the striking bosonic mode interacting with dispersive kagome electrons near the Fermi surface. At this mode energy, the fermionic quasi-particle dispersion exhibits a pronounced renormalization, signaling a giant coupling to bosons. Through the self-energy analysis, first-principles calculation, and a lattice vibration model, we present evidence that this mode arises from the geometrically frustrated phonon flat-band, which is the lattice bosonic analog of the kagome electron flat-band. Our findings provide the first example of kagome bosonic mode (flat-band phonon) in electronic excitations and its strong interaction with fermionic degrees of freedom in kagome-net materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Multiple fermion scattering in the weakly coupled spin-chain compound YbAlO 3

The Heisenberg antiferromagnetic spin-1/2 chain, originally introduced almost a century ago, is one of the best studied models in quantum mechanics due to its exact solution, but nevertheless it continues to present new discoveries. Its low-energy physics is described by the Tomonaga-Luttinger liquid of spinless fermions, similar to the conduction electrons in one-dimensional metals. In this work we investigate the Heisenberg spin-chain compound YbAlO3 and show that the weak interchain coupling causes Umklapp scattering between the left- and right-moving fermions and stabilizes an incommensurate spin-density wave order at q = 2k F under finite magnetic fields. These Umklapp processes open a route to multiple coherent scattering of fermions, which results in the formation of satellites at integer multiples of the incommensurate fundamental wavevector Q = nq. Our work provides surprising and profound insight into bandstructure control for emergent fermions in quantum materials, and shows how neutron diffraction can be applied to investigate the phenomenon of coherent multiple scattering in metals through the proxy of quantum magnetic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nodal hybridization in a two-dimensional heavy-fermion material

Metals with partially filled core atomic shells can form quasiparticles at a low temperature arising from the hybridization of the core level and conduction electrons. The thermodynamic and spectroscopic properties of these metals can be understood as those of a simple metal, but with a significant mass enhancement over the free electron mass—commonly referred to as heavy fermions. In most heavy-fermion materials, the hybridization is approximately isotropic in position and momentum space. However, a combination of low dimensionality and symmetry properties of the core-level wavefunctions can give rise to highly anisotropic electronic interactions with the conduction electrons. Here, in this study, we demonstrate anisotropic hybridization that vanishes along specific directions in momentum space—referred to as nodes—in a lanthanide-based two-dimensional van der Waals heavy-fermion compound, CeSiI. Quasiparticle interference measurements reveal a set of discrete hotspots with high spectral intensity on the Fermi surface. Theoretical modelling and comparison with the quasiparticle interference pattern of the non-heavy-fermion isostructural analogue LaSiI suggest that these features arise from an unconventional electron interaction involving hybridization nodes unique to CeSiI. As a result, the effective mass of the quasiparticles varies by orders of magnitude depending on their direction in momentum space.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Signatures of Kramers-Weyl fermions in the charge density wave material (TaSe 4 ) 2 I

The quasi-one-dimensional charge density wave (CDW) material (TaSe 4 ) 2 I has been recently predicted to host Kramers-Weyl (KW) fermions which should exist in the vicinity of high symmetry points in the Brillouin zone in chiral materials with strong spin-orbit coupling. However, direct spectroscopic evidence of KW fermions is limited. Here we use helicity-dependent laser-based angle-resolved photoemission spectroscopy (ARPES) in conjunction with tight-binding and first-principles calculations to identify KW fermions in (TaSe 4 ) 2 I. We find that topological and symmetry considerations place distinct constraints on the (pseudo-) spin texture and the observed spectra around a KW node. Our findings highlight the unique topological nature of (TaSe 4 ) 2 I and provide a pathway for identifying KW fermions in other chiral materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Twisted bilayer graphene as topological heavy fermion: II. Analytical approximations of the model parameters

The recently-introduced topological heavy fermion (THF) model [1] of twisted bilayer graphene (TBG) aims to reconcile the quantum-dot-like electronic structure of the latter observed by scanning tunneling microscopy, with its electron delocalization seen in transport measurements. The THF model achieves this by coupling localized (heavy) fermions with anomalous conduction electrons. Originally, the parameters of the THF model were obtained numerically from the Bistritzer–Macdonald (BM) model of TBG [1]. In this work, we derive analytical expressions for the THF model parameters as a function of the twist angle, the ratio between the tunneling amplitudes at the AA and AB regions (w 0 /w 1 ), and the screening length of the interaction potential. By numerically computing the THF model parameters across an extensive experimentally-relevant parameter space, we show that the resulting approximations are remarkably good, i.e., within the 30% relative error for almost the entire parameter space. At the single-particle level, the THF model accurately captures the energy spectrum of the BM model over a large phase space of angles and tunneling amplitude ratios. When interactions are included, we also show that the THF description of TBG is good around the magic angle for realistic values of the tunneling amplitude ratios (0.6 ≤ w 0 /w 1 ≤ 1.0), for which the hybridization between the localized and conduction fermions γ is smaller than the onsite repulsion of the heavy fermions U 1 (i.e., |γ| < U 1 ).

Approximation methods↗
DOE OSTI2021

Manipulation of Dirac Fermions in Nanochain-Structured Graphene

Graphene has afforded an ideal 2D platform for investigating a rich and fascinating behavior of Dirac fermions. Here, we develop a theoretical mechanism for manipulating the Dirac fermions in graphene, such as from type-I to type-II and type-III, by a top-down nanopatterning approach. We demonstrate that by selective chemical adsorption to pattern the 2D graphene into coupled 1D armchair chains (ACs), the intrinsic isotropic upright Dirac cone becomes anisotropic and strongly tilted. Based on model analyses and first-principles calculations, we show that both the shape and tilt of Dirac cone can be tuned by the species of chemisorption, e.g., halogen vs hydrogen, which modifies the strength of inter-AC coupling. Furthermore, the topological edge states and transport properties of the engineered Dirac fermions are investigated. Our work sheds lights on understanding the Dirac fermions in a nanopatterned graphene platform, and provides guidance for designing nanostructures with novel functionality.

Physics↗
DOE OSTI2020

Antiferromagnetic transitions of Dirac fermions in three dimensions

We use determinant quantum Monte Carlo simulations to study the role of electron-electron interactions on three-dimensional (3D) Dirac fermions based on the π-flux model on a cubic lattice. We show that the Hubbard interaction drives the 3D Dirac semimetal to an antiferromagnetic (AF) insulator only above a finite critical interaction strength and the long-range AF order persists up to a finite temperature. We evaluate the critical interaction strength and temperatures using finite-size scaling of the spin structure factor. The critical behaviors are consistent with the (3+1)-dimensional Gross-Neveu universality class for the quantum critical point and 3D Heisenberg universality class for the thermal phase transitions. We further investigate correlation effects in the birefringent Dirac fermion system. It is found that the critical interaction strength U c is decreased by reducing the velocity of the Dirac cone, quantifying the effect of velocity on the critical interaction strength in 3D Dirac fermion systems. Our findings unambiguously uncover correlation effects in 3D Dirac fermions and may be observed using ultracold atoms in an optical lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Critical role of magnetic moments in heavy-fermion materials: Revisiting mysteries of SmB 6

Heavy-fermion family exhibits fascinating and often puzzling properties due to the presence of open-shell f ions and the complexity of the associated charge, orbital, and spin degrees of freedom. SmB 6 is a prototypical heavy-fermion compound that is electrically insulating but yet it displays quantum oscillations, which are a telltale signature of the metallic state. Adding to the enigma is the possibility that SmB 6 is a topological Kondo insulator. Here, by treating the spin degree of freedom on an equal footing with other degrees of freedom using the parameter-free strongly-constrained and appropriately-normed (SCAN) density functional, we explore the ground-state electronic structure of SmB6. A number of competing magnetic phases lying very closely in energy are found, indicating the key role of spin fluctuations in the material. The computed band structure, crystal-field splittings in the f-electron complex, the heavy effective electron mass at the Fermi energy, and the large specific heat are all in good agreement with the corresponding experimental results. In particular, our predicted FS explains the experimentally observed bulk quantum oscillations as well as the low electrical conductivity of SmB 6 . The topological Kondo state of SmB6 is shown to be robust regardless of its magnetic configuration. The excellent performance of SCAN in heavy-fermion systems is explained in terms of its ability to treat self-interaction errors and symmetry breaking within the framework of the density functional theory. Our study provides a new approach for modeling heavy-fermion materials

36 MATERIALS SCIENCE↗
DOE OSTI2021

Simple theory of chiral fermion dark matter

We propose a theory of chiral fermion dark matter (DM) with an isospin-3/2 fermion of a dark sector SU(2) D gauge symmetry, which is arguably the simplest chiral theory. An isospin-3 scalar breaks SU(2) D down to a discrete non-Abelian group T' and generates the DM mass. The SU(2) D gauge symmetry protects the DM mass and guarantees its stability. We derive consistency conditions for the theory and study its DM phenomenology. In some regions of parameters of the theory a two-component DM scenario is realized, consisting of a fermion and a boson, with the boson being the lightest T' nonsinglet field. In the case of single-component fermionic DM, we find that internal consistency of the theory, perturbativity arguments, and the observed relic abundance limit the DM mass to be less than 280 GeV, except when s-channel resonance regions are open for annihilation. For a significant part of the parameter space, the theory can be tested in DM direct-detection signals at the LZ and XENONnT experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Fermions, quantum gravity, and holography in two dimensions

We study a model comprising N flavors of Kähler Dirac fermion propagating on a triangulated two-dimensional disk which is constrained to have a negative average bulk curvature. Dirichlet boundary conditions are chosen for the fermions. Quantum fluctuations of the geometry are included by summing over all possible triangulations consistent with these constraints. We show in the limit N → ∞ that the partition function is dominated by a regular triangulation of two-dimensional hyperbolic space. We use strong coupling expansions and Monte Carlo simulation to show that in this limit boundary correlators of the fermions have a power law dependence on boundary separation as one expects from holography. However, we argue that this behavior breaks down for any finite number of massive fields in the thermodynamic limit and quantum fluctuations of the bulk geometry drive the theory into a nonholographic phase. In contrast, for massless fermions, we find evidence that the boundary is conformal even for finite N . This is consistent with theoretical results in quantum Liouville theory. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Energy loss of a heavy fermion in a collisional QED plasma

We compute the energy loss of heavy fermions moving in a plasma, taking into account the modification of the photon collective modes induced by collisions using a Bhatnagar-Gross–Krook collisional kernel. We include contributions from both hard and soft scatterings of the heavy fermion using a collisionally modified hard-thermal-loop resummed propagator. Using this method, one does not need to introduce a separation scale between hard- and soft-momentum exchanges. To place our calculation in context, we review other theoretical approaches to computing the collisional energy loss of fermions and discuss the systematics and results obtained in each approach compared to using a resummed propagator for both hard and soft momentum exchanges. Our final results indicate that self-consistently including the effect of collisions in the self-energies of the resummed propagator results in an increased energy loss compared to using collisionless hard-thermal-loop propagators. The effect becomes larger as the magnitude of the coupling constant and the velocity of the fermion increase. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Semi-Dirac Fermions in a Topological Metal

Topological semimetals with massless Dirac and Weyl fermions represent the forefront of quantum materials research. In two dimensions, a peculiar class of fermions that are massless in one direction and massive in the perpendicular direction was predicted 16 years ago. These highly exotic quasiparticles—the semi-Dirac fermions—ignited intense theoretical and experimental interest but remain undetected. Using magneto-optical spectroscopy, we demonstrate the defining feature of semi-Dirac fermions— B 2 / 3 scaling of Landau levels—in a prototypical nodal-line metal ZrSiS. In topological metals, including ZrSiS, nodal lines extend the band degeneracies from isolated points to lines, loops, or even chains in the momentum space. With calculations and theoretical modeling, we pinpoint the observed semi-Dirac spectrum to the crossing points of nodal lines in ZrSiS. Crossing nodal lines exhibit a continuum absorption spectrum but with singularities that scale as B 2 / 3 at the crossing. Our work sheds light on the hidden quasiparticles emerging from the intricate topology of crossing nodal lines and highlights the potential to explore quantum geometry with linear optical responses. Published by the American Physical Society 2024

Shao, Yinming (ORCID:0000000228910028)↗