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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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44 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

General quantum algorithms for Hamiltonian simulation with applications to a non-Abelian lattice gauge theory

With a focus on universal quantum computing for quantum simulation, and through the example of lattice gauge theories, we introduce rather general quantum algorithms that can efficiently simulate certain classes of interactions consisting of correlated changes in multiple (bosonic and fermionic) quantum numbers with non-trivial functional coefficients. In particular, we analyze diagonalization of Hamiltonian terms using a singular-value decomposition technique, and discuss how the achieved diagonal unitaries in the digitized time-evolution operator can be implemented. The lattice gauge theory studied is the SU(2) gauge theory in 1+1 dimensions coupled to one flavor of staggered fermions, for which a complete quantum-resource analysis within different computational models is presented. The algorithms are shown to be applicable to higher-dimensional theories as well as to other Abelian and non-Abelian gauge theories. The example chosen further demonstrates the importance of adopting efficient theoretical formulations: it is shown that an explicitly gauge-invariant formulation using loop, string, and hadron degrees of freedom simplifies the algorithms and lowers the cost compared with the standard formulations based on angular-momentum as well as the Schwinger-boson degrees of freedom. The loop-string-hadron formulation further retains the non-Abelian gauge symmetry despite the inexactness of the digitized simulation, without the need for costly controlled operations. Such theoretical and algorithmic considerations are likely to be essential in quantumly simulating other complex theories of relevance to nature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Rotational pumping revisited

This paper considers a pure electron plasma, with a small admixture of negative ions, confined in a Penning–Malmberg trap. When a diocotron mode is excited on the plasma, the end sheaths of the plasma are azimuthally distorted. During reflection at a distorted end sheath, an ion steps off of the surface characterizing the drift motion in the plasma interior, and this step produces transport. The diocotron mode transfers canonical angular momentum to the ions, and in response damps. These transport mechanism and associated damping are called rotational pumping. It is particularly strong when the axial bounce motion and the rotational drift motion, in the rotating frame of the mode, satisfy a resonance condition. This paper calculates the transport flux of ions and the associated damping rate of the mode in the resonant regime. Previous papers have discussed the theory and the experimental observation of rotational pumping for the special case of a diocotron mode with azimuthal wave number l = 1, and this paper extends the theory to modes with l≠1, which may sound like a trivial extension, but in fact is not.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Where, when, and why: Occurrence of fast-pairwise collective neutrino oscillation in three-dimensional core-collapse supernova models

Fast-pairwise collective neutrino oscillation represents a key uncertainty in the theory of core-collapse supernova (CCSN). Despite the potentially significant impact on CCSN dynamics, it is usually neglected in numerical models of CCSN because of the formidable technical difficulties of self-consistently incorporating this physics. In this paper, we investigate the prospects for the occurrence of fast flavor conversion by diagnosing electron neutrino lepton number (ELN) crossing in more than a dozen state-of-the-art three-dimensional CCSN models. ELN crossings provide a necessary condition for triggering flavor conversion. Although only zeroth and first angular moments are available from the simulations, our new method enables us to look into the angular distributions of neutrinos in momentum space and provide accurate insight into ELN crossings. Our analysis suggests that fast flavor conversion generally occurs in the postshock region of CCSNe, and that explosive models provide more favorable conditions for the flavor conversion than failed CCSNe. Here we also find that there are both common and progenitor-dependent characteristics. Classifying ELN crossings into two types, we analyze the generation mechanism of each case by scrutinizing the neutrino radiation field and matter interactions. We find key ingredients of CCSN dynamics driving the ELN crossings: proto-neutron star convection, asymmetric neutrino emission, neutrino absorptions, and scatterings. This study suggests that we need to accommodate fast flavor conversions in realistic CCSN models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Large inverse Faraday effect for Rydberg states of free atoms and isolated donors in semiconductors

We report on the induction of magnetization in Rydberg systems by means of the inverse Faraday effect and propose the appearance of the effect in two such systems: Rydberg atoms proper and shallow dopants in semiconductors. Rydberg atoms are characterized by a large orbital radius. This large radius gives such excited states a large angular moment, which when driven with circularly polarized light translates to a large effective magnetic field $\mathscr{B}$ eff . We calculate this effect to generate effective magnetic fields of O⁡(1⁢ µ⁢T)×($\frac{ω}{1THz}$) -1 ⁢ ($\frac{\mathscr{I}}{10Wcm^{-2}}$)⁢n 4 in the Rydberg states of atoms such as Rb and Cs for off-resonant photon beams with frequency ω and intensity $\mathscr{I}$ expressed in units of the denominators and n the principal quantum number. Additionally, terahertz spectroscopy of phosphorus-doped silicon reveals a large cross section for excitation of shallow dopants to Rydberg-like states, which even for small n have the potential to be driven similarly with circularly polarized light to produce an even larger magnetization. Our theoretical calculations estimate $\mathscr{B}$ eff as O⁡(10 2 T) for Si:P with a beam intensity of 10 8 Wcm -2 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory

Quantum mechanical calculations of core electron binding energies (CEBEs) are relevant to interpreting X-ray photoelectron spectroscopy (XPS). Orbital-optimized density functional theory (OO-DFT) accurately predicts K-edge CEBEs but is challenged by the presence of significant spin–orbit coupling (SOC) at L- and higher edges involving inner-shell orbitals with nonzero angular momentum. Here, to extend OO-DFT to L-edges and higher, our method utilizes scalar-relativistic, spin-restricted open-shell OO-DFT to construct a minimal, quasi-degenerate basis of core-hole states corresponding to a chosen inner-shell (e.g., ionizing all six possible 2p spin orbitals). Nonorthogonal configuration interaction (NOCI) is then used to obtain the matrix elements of the full Hamiltonian including SOC in this quasi-degenerate model space of determinants. Using a screened 1-electron SOC operator parametrized with the Dirac-Coulomb-Breit (DCB) Hamiltonian results in doublet splitting (DS) values for third row elements that are nearly in quantitative agreement with experiment. The resulting NOCI eigenvalues are shifted by the average of the (scalar) OO-DFT CEBEs to yield CEBEs (split by SOC) corrected for dynamic correlation. Comparing calculations on gas phase molecules with experimental results establishes that NO-QDPT with the SCAN functional (NO-QDPT/SCAN), using the DCB screened 1-electron SOC operator is accurate to about 0.2 eV for L-edge CEBEs of molecules containing third row atoms. However, this NO-QDPT approach becomes less accurate for fourth-row elements starting in the middle of the 3d transition metal series, with errors increasing as atomic number increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

On the enhancement of boundary layer skin friction by turbulence: an angular momentum approach

Turbulence enhances the wall shear stress in boundary layers, significantly increasing the drag on streamlined bodies. Other flow features such as free stream pressure gradients and streamwise boundary layer growth also strongly influence the local skin friction. In this paper, an angular momentum integral (AMI) equation is introduced to quantify these effects by representing them as torques that alter the shape of the mean velocity profile. This approach uniquely isolates the skin friction of a Blasius boundary layer in a single term that depends only on the Reynolds number most relevant to the flow's engineering context, so that other torques are interpreted as augmentations relative to the laminar case having the same Reynolds number. The AMI equation for external flows shares this key property with the so-called FIK relation for internal flows (Fukagata et al. , Phys. Fluids , vol. 14, 2002, pp. L73–L76). Without a geometrically imposed boundary layer thickness, the length scale in the Reynolds number for the AMI equation may be chosen freely. After a brief demonstration using Falkner–Skan boundary layers, the AMI equation is applied as a diagnostic tool on four transitional and turbulent boundary layer direct numerical simulation datasets. Regions of negative wall-normal velocity are shown to play a key role in limiting the peak skin friction during the late stages of transition, and the relative strengths of terms in the AMI equation become independent of the transition mechanism a very short distance into the fully turbulent regime. The AMI equation establishes an intuitive, extensible framework for interpreting the impact of turbulence and flow control strategies on boundary layer skin friction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Circular dichroism in hard X-ray photoelectron diffraction observed by time-of-flight momentum microscopy

X-ray photoelectron diffraction (XPD) is a powerful technique that yields detailed structural information of solids and thin films that complements electronic structure measurements. Among the strongholds of XPD we can identify dopant sites, track structural phase transitions, and perform holographic reconstruction. High-resolution imaging of k ll -distributions (momentum microscopy) presents a new approach to core-level photoemission. It yields full-field k x -k y XPD patterns with unprecedented acquisition speed and richness in details. Here, we show that beyond the pure diffraction information, XPD patterns exhibit pronounced circular dichroism in the angular distribution (CDAD) with asymmetries up to 80%, alongside with rapid variations on a small k ll -scale (0.1 Å -1 ). Measurements with circularly-polarized hard X-rays (hν = 6 keV) for a number of core levels, including Si, Ge, Mo and W, prove that core-level CDAD is a general phenomenon that is independent of atomic number. The fine structure in CDAD is more pronounced compared to the corresponding intensity patterns. Additionally, they obey the same symmetry rules as found for atomic and molecular species, and valence bands. Further, the CD is antisymmetric with respect to the mirror planes of the crystal, whose signatures are sharp zero lines. Calculations using both the Bloch-wave approach and one-step photoemission reveal the origin of the fine structure that represents the signature of Kikuchi diffraction. To disentangle the roles of photoexcitation and diffraction, XPD has been implemented into the Munich SPRKKR package to unify the one-step model of photoemission and multiple scattering theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Predicting magnetic properties of single-molecule magnets from self-interaction-free density-functional theory (Final Report)

In this project we investigated electronic structure of an intermediate-sized copper-based molecule and magnetic and hyperfine properties of several small non-magnetic and magnetic molecules including transition-metal elements by applying self-interaction corrections to density functional theory (DFT). In a sufficient number of cases, DFT-calculated electronic structure and magnetic properties of single-molecule magnets qualitatively differ from corresponding experimental data. This is partly due to self-interacting electrons within the DFT formalism. Recently, an efficient method to correct the self-interactions was proposed, i.e., Fermi-Lowdin prbital (FLO) based self-interaction corrected (SIC) methodology, within DFT. Henceforth, this method is referred to as FLO-SIC method which exists in FLOSIC code. We used this FLO-SIC method for our studies of electronic structure and magnetic and hyperfine properties of small magnetic molecules and non-magnetic molecules. Our study will provide insight into predictions of magnetic properties of single-molecule magnets where self-interaction corrections play a critical role. There are two components of this project. In the first work, we studied the electronic structure of a planar mononuclear Cu-based molecule in two oxidation states, using DFT with the FLO-SIC method. We chose this system because it is small enough and it includes a transition metal element. We found that the standard FLO-SIC method takes too much compute time even for the small transition-metal molecule and so we slightly modified the method in order to expedite the process. In the dianionic state, we found that the FLO-SIC spin density agrees quantitatively with accurate quantum chemistry methods, while DFT spin density without self-interaction corrections are severely deviated from the quantum chemistry methods. We also showed that the energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the dianionic state is larger than that of the monoanionic state. This result is consistent with experimental data. In the second work, we investigated how the interaction between the electron spin and nuclear spin is affected by electron self-interactions within small non-magnetic and magnetic molecules. Such an interaction is called hyperfine interaction. For molecules without significant orbital angular momentum, the hyperfine interaction consists of Fermi contact and dipolar interaction terms. Since the Fermi contact term depends on electron spin density at the nuclear site, it would be highly affected by self-interaction corrections. Therefore, we calculated the hyperfine interaction for the small molecules using DFT with the slightly modified expedited FLO-SIC method which was obtained in the first work, and compared the results to experimental data and DFT calculations without self-interaction corrections. We found significant improvement of the Fermi contact term computed using the FLO-SIC method for small magnetic molecules. Overall, the first and second work provided positive outlook of application of the FLO-SIC method to magnetic molecules and systems including transition-metal elements.

36 MATERIALS SCIENCE↗