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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Stochastic many-body perturbation theory for anharmonic molecular vibrations

A new quantum Monte Carlo (QMC) method for anharmonic vibrational zero-point energies and transition frequencies is developed, which combines the diagrammatic vibrational many-body perturbation theory based on the Dyson equation with Monte Carlo integration. The infinite sums of the diagrammatic and thus size-consistent first- and second-order anharmonic corrections to the energy and self-energy are expressed as sums of a few m- or 2m-dimensional integrals of wave functions and a potential energy surface (PES) (m is the vibrational degrees of freedom). Each of these integrals is computed as the integrand (including the value of the PES) divided by the value of a judiciously chosen weight function evaluated on demand at geometries distributed randomly but according to the weight function via the Metropolis algorithm. In this way, the method completely avoids cumbersome evaluation and storage of high-order force constants necessary in the original formulation of the vibrational perturbation theory; it furthermore allows even higher-order force constants essentially up to an infinite order to be taken into account in a scalable, memory-efficient algorithm. The diagrammatic contributions to the frequency-dependent self-energies that are stochastically evaluated at discrete frequencies can be reliably interpolated, allowing the self-consistent solutions to the Dyson equation to be obtained. This method, therefore, can compute directly and stochastically the transition frequencies of fundamentals and overtones as well as their relative intensities as pole strengths, without fixed-node errors that plague some QMC. It is shown that, for an identical PES, the new method reproduces the correct deterministic values of the energies and frequencies within a few cm{sup −1} and pole strengths within a few thousandths. With the values of a PES evaluated on the fly at random geometries, the new method captures a noticeably greater proportion of anharmonic effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Model space diabatization for quantum photochemistry

Diabatization is a procedure that transforms multiple adiabatic electronic states to a new representation in which the potential energy surfaces and the couplings between states due to the electronic Hamiltonian operator are smooth, and the couplings due to nuclear momentum are negligible. In this work, we propose a simple and general diabatization strategy, called model space diabatization, that is applicable to multi-configuration quasidegenerate perturbation theory (MC-QDPT) or its extended version (XMC-QDPT). An advantage over previous diabatization schemes is that dynamical correlation calculations are based on standard post-multi-configurational self-consistent field (MCSCF) multi-state methods even though the diabatization is based on state-averaged MCSCF results. The strategy is illustrated here by applications to LiH, LiF, and thioanisole, with the fourfold-way diabatization and XMC-QDPT, and the results illustrate its validity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Finite-volume effects on octet-baryon masses in covariant baryon chiral perturbation theory

We study finite-volume effects on the masses of the ground-state octet baryons using covariant baryon chiral perturbation theory (ChPT) up to next-to-leading order by analyzing the latest n{sub f}=2+1 lattice quantum chromodynamics (LQCD) results from the NPLQCD Collaboration. Contributions of virtual decuplet baryons are taken into account using the consistent coupling scheme. We compare our results with those obtained from heavy baryon ChPT and show that, although both approaches can describe well the lattice data, the underlying physics is different: In heavy baryon ChPT, virtual decuplet baryons play a more important role than they do in covariant ChPT. This is because the virtual octet-baryon contributions to finite-volume corrections are larger in covariant ChPT than in heavy baryon ChPT, while the contributions of intermediate decuplet baryons are smaller, because of relativistic effects. We observe that for the octet-baryon masses, at fixed m{sub {pi}}L (>>1) finite-volume corrections decrease as m{sub {pi}} approaches its physical value, provided that the strange quark mass is at or close to its physical value, as in most lattice quantum chromodynamics setups.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Nuclear reactions from lattice QCD

In this study, one of the overarching goals of nuclear physics is to rigorously compute properties of hadronic systems directly from the fundamental theory of strong interactions, Quantum Chromodynamics (QCD). In particular, the hope is to perform reliable calculations of nuclear reactions which will impact our understanding of environments that occur during big bang nucleosynthesis, the evolution of stars and supernovae, and within nuclear reactors and high energy/density facilities. Such calculations, being truly ab initio, would include all two-nucleon and three- nucleon (and higher) interactions in a consistent manner. Currently, lattice QCD provides the only reliable option for performing calculations of some of the low-energy hadronic observables. With the aim of bridging the gap between lattice QCD and nuclear many-body physics, the Institute for Nuclear Theory held a workshop on Nuclear Reactions from Lattice QCD on March 2013. In this review article, we report on the topics discussed in this workshop and the path planned to move forward in the upcoming years.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Atomic isotropic hyperfine properties for second row elements (Al–Cl)

Isotropic hyperfine properties have been obtained for the second row elements Al–Cl using a systematic composite approach consisting of a sequence of core/valence correlation consistent basis sets, up through aug-cc-pCV7Z, along with configuration interaction and coupled cluster methods. The best nonrelativistic final values for the atomic ground states (in MHz) are -1.80 27 Al ( 2 P o 1/2 ), -24.31 29 Si ( 3 P 0 ), 63.70 31 P ( 4 So 3/2 ), 20.77 33 S ( 3 P 2 ), and 35.42 35 Cl ( 2 P o 3/2 ). We find a large K shell contribution to the spin density at the nucleus that is almost canceled by the L and M shell contributions. The spin density in atomic units is approximately linear with respect to the atomic number.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Equation of state of dense plasmas with pseudoatom molecular dynamics

Here, we present an approximation for calculating the equation of state (EOS) of warm and hot dense matter that is built on the previously published pseudoatom molecular dynamics (PAMD) model of dense plasmas [Starrett et al., Phys. Rev. E 91, 013104 (2015)]. And while the EOS calculation with PAMD was previously limited to orbital-free density functional theory (DFT), the new approximation presented here allows a Kohn-Sham DFT treatment of the electrons. The resulting EOS thus includes a quantum mechanical treatment of the electrons with a self-consistent model of the ionic structure, while remaining tractable at high temperatures. The method is validated by comparisons with pressures from ab initio simulations of Be, Al, Si, and Fe. The EOS in the Thomas-Fermi approximation shows remarkable thermodynamic consistency over a wide range of temperatures for aluminum. We also calculate the principal Hugoniots of aluminum and silicon up to 500 eV. We find that the ionic structure of the plasma has a modest effect that peaks at temperatures of a few eV and that the features arising from the electronic structure agree well with ab initio simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Polarizabilities of neutral atoms and atomic ions with a noble gas electron configuration

Atomic polarizabilities play an important role in the development of force fields for molecular simulations, as well as for the development of qualitative concepts of atomic and molecular behavior. Coupled cluster theory at the coupled cluster singles doubles triples level with very large correlation-consistent basis sets with extended diffuse functions has been used to predict the polarizabilities of the atomic neutrals, mono-cations and mono-anions with a noble gas configuration. Additional corrections for scalar relativistic and spin–orbit effects were also included for the electron configurations of Kr, Xe, and Rn. The results are in excellent agreement with experiment or with other high level calculations where available. The current results for most of these species represent the best available values for the polarizabilities. The results show that the polarizability of H - is very difficult to calculate without extremely diffuse functions. The polarizability of H - is the largest value, 34.05 Å 3 , calculated for all species in the current study. The polarizabilities of the remaining halogen anions are also the best available values. The polarizabilities of the halogen anions (excluding F - ) and H - have a linear correlation with the electron affinity of the neutral atom. Spin– orbit effects, even for closed shell species, cannot be ignored for quantitative accuracy, and the inclusion of spin–orbit effects for Fr + , Rn, and At - increases the polarizability by 4%, 6%, and 15%, respectively.

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

Benchmarking and Fidelity Response Theory of High-Fidelity Rydberg Entangling Gates

The fidelity of entangling operations is a key figure of merit in quantum information processing, especially in the context of quantum error correction. High-fidelity entangling gates in neutral atoms have seen remarkable advancement recently. A full understanding of error sources and their respective contributions to gate infidelity will enable the prediction of fundamental limits on quantum gates in neutral atom platforms with realistic experimental constraints. In this work, we implement the time-optimal Rydberg controlled-Z (CZ) gate, design a circuit to benchmark its fidelity, and achieve a fidelity, averaged over symmetric input states, of 0.9971 ( 5 ) , downward corrected for leakage error, which together with our recent work [Nature 634, 321–327 (2024)] forms a new state of the art for neutral atoms. The remaining infidelity is explained by an error model, consistent with our experimental results over a range of gate speeds, with varying contributions from different error sources. Further, we develop a fidelity response theory to efficiently predict infidelity from laser noise with nontrivial power spectral densities and derive scaling laws of infidelity with gate speed. Besides its capability of predicting gate fidelity, we also utilize the fidelity response theory to compare and optimize gate protocols, to learn laser frequency noise, and to study the noise response for quantum simulation tasks. Finally, we predict that a CZ gate fidelity of ≳ 0.999 is feasible with realistic experimental upgrades. Published by the American Physical Society 2025

Tsai, Richard Bing-Shiun (ORCID:0000000286758677)↗
DOE OSTI2016

Quantum cellular automaton theory of light

We present a quantum theory of light based on the recent derivation of Weyl and Dirac quantum fields from general principles ruling the interactions of a countable set of abstract quantum systems, without using space–time and mechanics (D’Ariano and Perinotti, 2014). In a Planckian interpretation of the discreteness, the usual quantum field theory corresponds to the so-called relativistic regime of small wave-vectors. Within the present framework the photon is a composite particle made of an entangled pair of free Weyl Fermions, and the usual Bosonic statistics is recovered in the low photon density limit, whereas the Maxwell equations describe the relativistic regime. We derive the main phenomenological features of the theory in the ultra-relativistic regime, consisting in a dispersive propagation in vacuum, and in the occurrence of a small longitudinal polarization, along with a saturation effect originated by the Fermionic nature of the photon. We then discuss whether all these effects can be experimentally tested, and observe that only the dispersive effects are accessible to the current technology via observations of gamma-ray bursts.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Two-state theory of binned photon statistics for a large class of waiting time distributions and its application to quantum dot blinking

A theoretical method is proposed for the calculation of the photon counting probability distribution during a bin time. Two-state fluorescence and steady excitation are assumed. A key feature is a kinetic scheme that allows for an extensive class of stochastic waiting time distribution functions, including power laws, expanded as a sum of weighted decaying exponentials. The solution is analytic in certain conditions, and an exact and simple expression is found for the integral contribution of “bright” and “dark” states. As an application for power law kinetics, theoretical results are compared with experimental intensity histograms from a number of blinking CdSe/ZnS quantum dots. The histograms are consistent with distributions of intensity states around a “bright” and a “dark” maximum. A gap of states is also revealed in the more-or-less flat inter-peak region. The slope and to some extent the flatness of the inter-peak feature are found to be sensitive to the power-law exponents. Possible models consistent with these findings are discussed, such as the combination of multiple charging and fluctuating non-radiative channels or the multiple recombination center model. A fitting of the latter to experiment provides constraints on the interaction parameter between the recombination centers. Further extensions and applications of the photon counting theory are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Causality & holographic entanglement entropy

We identify conditions for the entanglement entropy as a function of spatial region to be compatible with causality in an arbitrary relativistic quantum field theory. We then prove that the covariant holographic entanglement entropy prescription (which relates entanglement entropy of a given spatial region on the boundary to the area of a certain extremal surface in the bulk) obeys these conditions, as long as the bulk obeys the null energy condition. While necessary for the validity of the prescription, this consistency requirement is quite nontrivial from the bulk standpoint, and therefore provides important additional evidence for the prescription. In the process, we introduce a codimension-zero bulk region, named the entanglement wedge, naturally associated with the given boundary spatial region. We propose that the entanglement wedge is the most natural bulk region corresponding to the boundary reduced density matrix.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Concordant Mode Approach (CMA): Vibrational Analysis of New and Upgraded Intermolecular Benchmarks for Noncovalent Bonding

The Concordant Mode Approach (CMA) is a novel method that offers tremendous potential for increasing the system size and the level of theory attainable in quantum chemical computations of molecular vibrational frequencies. To investigate the extension of CMA to intermolecular vibrations, computations with coupled cluster singles and doubles with perturbative triples theory [CCSD(T)] using two augmented correlation-consistent polarized-valence triple-ζ basis sets (aug-cc-pVTZ or h-aug-ccpVTZ) were performed on 17 prototypical loosely bound complexes of hydrogen-bonded, dispersion, and mixed character. These Level A results provide new and upgraded benchmarks for noncovalent bonding and a severe test for CMA vibrational analyses. The Level A target frequencies were recovered remarkably well using second-order Møller−Plesset perturbation theory (MP2) with h-aug-cc-pVTZ for generating the underlying (Level B) normal modes of the CMA scheme. Employing this Level B within the lowest-rung CMA-0A method reproduces the 435 benchmark frequencies with a mean absolute error (MAE) of 0.23 cm −1 and a corresponding standard deviation (σ) of 0.84 cm −1 ; strikingly, the corresponding subset of 106 interfragment frequencies exhibits MAE = 0.34 cm −1 and σ = 0.90 cm −1 . Subsequent application of the higher-rung CMA-2A scheme eliminates all outliers and reduces the overall MAE to a minuscule 0.08 cm −1 with the inclusion of only 3.0% of the off-diagonal couplings not accounted for by CMA-0A. Accordingly, the highly efficient CMA methodology proves to be robust even for vibrations on flat potential energy surfaces.

Aromatic compounds↗
DOE OSTI2022

Hot and dense matter equation of state probability distributions for astrophysical simulations

We add an ensemble of nuclei to the equation of state for homogeneous nucleonic matter to generate a new set of models suitable for astrophysical simulations of core-collapse supernovae and neutron star mergers. We implement empirical constraints from (i) nuclear mass measurements, (ii) proton-proton scattering phase shifts, and (iii) neutron star observations. Our model is also guided by microscopic many-body theory calculations based on realistic nuclear forces, including the zero-temperature neutron matter equation of state from quantum Monte Carlo simulations and thermal contributions to the free energy from finite-temperature many-body perturbation theory. We ensure that the parameters of our model can be varied while preserving thermodynamic consistency and the connection to experimental or observational data, thus providing a probability distribution of the astrophysical hot and dense matter equation of state. Furthermore, we compare our results with those obtained from other available equations of state. While our probability distributions indeed represent a large number of possible equations of state, we cannot yet claim to have fully explored all of the uncertainties, especially with regard to the structure of nuclei in the hot and dense medium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Quantum gravity model with fundamental spinor fields

We discuss the possibility that gravitational potentials (metric, coframe and connection) may emerge as composite fields from more fundamental spinor constituents. We use the formalism of Poincaré gauge gravity as an appropriate theoretical scheme for the rigorous development of such an approach. We postulate the constitutive relations of an elastic Cosserat type continuum that models spacetime. These generalized Hooke and MacCullagh type laws consistently take into account the translational and Lorentz rotational deformations, respectively. The resulting theory extends the recently proposed Diakonov model. An intriguing feature of our theory is that in the lowest approximation it reproduces Heisenberg’s nonlinear spinor model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Theory of a double-quantum-dot spaser

We consider the influence of the number of quantum dots on spaser operation. It is shown that even in the presence of only two quantum dots, the spaser behaviour is qualitatively different from that of the previously studied spaser consisting of a nanoparticle and a single quantum dot. In particular, for nonzero detuning of resonant frequencies of a nanoparticle and quantum dots, an increase in the interaction constant between quantum dots first leads to a decrease in the spasing threshold and then to its growth and even the spasing breakdown. (nanostructures)

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

How low can vacuum energy go when your fields are finite-dimensional?

According to the holographic bound, there is only a finite density of degrees of freedom in space when gravity is taken into account. Conventional quantum field theory does not conform to this bound, since in this framework, infinitely many degrees of freedom may be localized to any given region of space. In this paper, we explore the viewpoint that quantum field theory may emerge from an underlying theory that is locally finite-dimensional, and we construct a locally finite-dimensional version of a Klein–Gordon scalar field using generalized Clifford algebras. Demanding that the finite-dimensional field operators obey a suitable version of the canonical commutation relations makes this construction essentially unique. Lastly, we then find that enforcing local finite dimensionality in a holographically consistent way leads to a huge suppression of the quantum contribution to vacuum energy, to the point that the theoretical prediction becomes plausibly consistent with observations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Embedding and partial resolution of complex cones over Fano threefolds

This work deals with the study of embeddings of toric Calabi–Yau fourfolds which are complex cones over the smooth Fano threefolds. In particular, we focus on finding various embeddings of Fano threefolds inside other Fano threefolds and study the partial resolution of the latter in hope to find new toric dualities. We find many diagrams possible for many of these Fano threefolds, but unfortunately, none of them are consistent quiver theories. We also obtain a quiver Chern–Simons theory which matches a theory known to the literature, thus providing an alternate method of obtaining it.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Primordial fluctuations from inflation in dRGT bimetric theory of gravity

We investigate primordial gravitational waves and curvature perturbations in de Rham-Gabadadze-Tolley (dRGT) bimetric gravity. We evaluate the power-spectra in the leading order in slow roll. Taking into account the decay of massive graviton, we find that the action up to the second order reduces to the Einstein theory with a non-minimally coupled scalar field, which is simplified to a minimally coupled model by conformal transformation. We also find that the tensor to scalar ratio for large field inflation with power law potential is larger than the general relativity counterpart for any choice of parameters in dRGT bimetric gravity. In addition, we confirm that the usual consistency relation holds and we have a steeper spectrum for gravitational waves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗