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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

On the Green's function of the partially diffusion-controlled reversible ABCD reaction for radiation chemistry codes

Several computer codes simulating chemical reactions in particles systems are based on the Green's functions of the diffusion equation (GFDE). Indeed, many types of chemical systems have been simulated using the exact GFDE, which has also become the gold standard for validating other theoretical models. In this work, a simulation algorithm is presented to sample the interparticle distance for partially diffusion-controlled reversible ABCD reaction. This algorithm is considered exact for 2-particles systems, is faster than conventional look-up tables and uses only a few kilobytes of memory. The simulation results obtained with this method are compared with those obtained with the independent reaction times (IRT) method. This work is part of our effort in developing models to understand the role of chemical reactions in the radiation effects on cells and tissues and may eventually be included in event-based models of space radiation risks. However, as many reactions are of this type in biological systems, this algorithm might play a pivotal role in future simulation programs not only in radiation chemistry, but also in the simulation of biochemical networks in time and space as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Stochastic, real-space, imaginary-time evaluation of third-order Feynman–Goldstone diagrams

A new, alternative set of interpretation rules of Feynman–Goldstone diagrams for many-body perturbation theory is proposed, which translates diagrams into algebraic expressions suitable for direct Monte Carlo integrations. A vertex of a diagram is associated with a Coulomb interaction (rather than a two-electron integral) and an edge with the trace of a Green's function in real space and imaginary time. With these, 12 diagrams of third-order many-body perturbation (MP3) theory are converted into 20-dimensional integrals, which are then evaluated by a Monte Carlo method. It uses redundant walkers for convergence acceleration and a weight function for importance sampling in conjunction with the Metropolis algorithm. The resulting Monte Carlo MP3 method has low-rank polynomial size dependence of the operation cost, a negligible memory cost, and a naturally parallel computational kernel, while reproducing the correct correlation energies of small molecules within a few mE{sub h} after 10{sup 6} Monte Carlo steps.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Interatomic Coulombic decay widths of helium trimer: Ab initio calculations

We report on an extensive study of interatomic Coulombic decay (ICD) widths in helium trimer computed using a fully ab initio method based on the Fano theory of resonances. Algebraic diagrammatic construction for one-particle Green’s function is utilized for the solution of the many-electron problem. An advanced and universal approach to partitioning of the configuration space into discrete states and continuum subspaces is described and employed. Total decay widths are presented for all ICD-active states of the trimer characterized by one-site ionization and additional excitation of an electron into the second shell. Selected partial decay widths are analyzed in detail, showing how three-body effects can qualitatively change the character of certain relaxation transitions. Previously unreported type of three-electron decay processes is identified in one class of the metastable states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Broken Luttinger theorem in the two-dimensional Fermi-Hubbard model

One of the fundamental questions about high-temperature cuprate superconductors is the size of the Fermi surface underlying the superconducting state. By analyzing the single-particle spectral function for the Fermi-Hubbard model as a function of repulsion U and chemical potential μ, we find that the Fermi surface in the normal state undergoes a transition from a large Fermi surface matching the Luttinger volume as expected in a Fermi liquid, to a Fermi surface that encloses fewer electrons that we dub the “Luttinger breaking” phase, as the Mott insulator is approached. This transition into a non-Fermi-liquid phase that violates the Luttinger count occurs at a critical density in the absence of any other broken symmetry. We obtain the Fermi-surface contour from the spectral weight A k (ω = 0) and from an analysis of the singularities of the Green's function Re G k (E = 0), calculated using determinantal quantum Monte Carlo and analytic continuation methods. We discuss our numerical results in connection with experiments on Hall measurements, scanning tunneling spectroscopy, and angle-resolved photoemission spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Quantum thermodynamics from the nonequilibrium dynamics of open systems: Energy, heat capacity, and the third law

In a series of papers, we intend to take the perspective of open quantum systems and examine from their nonequilibrium dynamics the conditions when the physical quantities, their relations, and the laws of thermodynamics become well defined and viable for quantum many-body systems. We first describe how an open-system nonequilibrium dynamics (ONEq) approach is different from the closed combined system + environment in a global thermal state (CGTs) setup. Only after the open system equilibrates will it be amenable to conventional thermodynamics descriptions, thus quantum thermodynamics (QTD) comes at the end rather than assumed in the beginning. The linkage between the two comes from the reduced density matrix of ONEq in that stage having the same form as that of the system in the CGTs. We see the open-system approach having the advantage of dealing with nonequilibrium processes as many experiments in the near future will call for. Because it spells out the conditions of QTD's existence, it can also aid us in addressing the basic issues in quantum thermodynamics from first principles in a systematic way. We then study one broad class of open quantum systems where the full nonequilibrium dynamics can be solved exactly, that of the quantum Brownian motion of N strongly coupled harmonic oscillators, interacting strongly with a scalar-field environment. In this paper, we focus on the internal energy, heat capacity, and the third law. We show for this class of physical models, amongst other findings, the extensive property of the internal energy, the positivity of the heat capacity, and the validity of the third law from the perspective of the behavior of the heat capacity toward zero temperature. These conclusions obtained from exact solutions and quantitative analysis clearly disprove claims of negative specific heat in such systems and dispel allegations that in such systems the validity of the third law of thermodynamics relies on quantum entanglement. They are conceptually and factually unrelated issues. As a result, entropy and entanglement will be the main theme of our second paper on this subject matter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Nuclear Theory from First Principles to Forefront Experiments (Final Report for DE-SC0018638)

The Lee research group is a part of the Nuclear Lattice Effective Field Theory Collaboration, which has developed and performed ab initio lattice simulations of nuclear structure, scattering, reactions, and many-body systems. The other senior members of the collaboration include Ulf-G. Meißner at Bonn/Julich, Evgeny Epelbaum and Hermann Krebs at Bochum, Timo Lahde and Thomas Luu at Julich, and Gautam Rupak at Mississippi State. Our letter “Ab initio alpha-alpha scattering” was featured in a Nature News and Views article. Another letter “Nuclear binding near a quantum phase transition” was highlighted in a Viewpoint article in the online APS journal Physics as well as a news article in the IOP publication Physics World (September 21, 2016). Our letter “Eigenvector continuation with subspace learning” was also highlighted a Synopsis article in Physics. There are many promising ab initio approaches being used to calculate the properties of few-and many-nucleon systems. This includes the no-core shell model, symmetry-adapted no-core shell model quantum Monte Carlo, auxiliary-field diffusion Monte Carlo, self-consistent Green’s functions, many-body perturbation theory, in-medium similarity renormalization group, and coupled cluster methods. Lattice effective field theory is another ab initio approach which combines the framework of effective field theory with lattice Monte Carlo methods to allow favorable scaling from few- to many-body systems. Perhaps the most important aspect of lattice effective field theory is that its strengths and weaknesses are orthogonal to that of other ab initio methods. For example, lattice effective field theory has little difficulty in probing cluster structures and collectivity, while such features are much more difficult using other methods. Furthermore it can be used to compute superfluid condensate fractions as well as the phase diagram of strongly matter and the density and temperature dependence of clustering. Lattice effective field theory was first used in simulations of infinite nuclear matter and infinite neutron matter with pions and without pions. In addition to the efforts by our collaboration, there have been recent efforts by other groups as well.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2015

Measurements and Predictions of the Noise from Three-Stream Jets

An experimental and numerical investigation of the noise produced by high-subsonic and supersonic three-stream jets was conducted. The exhaust system consisted of externally-mixed-convergent nozzles and an external plug. Bypass- and tertiary-to-core area ratios between 1.0 and 2.5, and 0.4 and 1.0, respectively, were studied. Axisymmetric and offset tertiary nozzles were investigated for heated and unheated conditions. For axisymmetric configurations, the addition of the third stream was found to reduce peak- and high-frequency acoustic levels in the peak-jet-noise direction, with greater reductions at the lower bypass-to-core area ratios. For the offset configurations, an offset duct was found to decrease acoustic levels on the thick side of the tertiary nozzle relative to those produced by the simulated two-stream jet with up to 8 dB mid-frequency noise reduction at large angles to the jet inlet axis. Noise reduction in the peak-jet-noise direction was greater for supersonic core speeds than for subsonic core speeds. The addition of a tertiary nozzle insert used to divert the third-stream jet to one side of the nozzle system provided no noise reduction. Noise predictions are presented for selected cases using a method based on an acoustic analogy with mean flow interaction effects accounted for using a Green's function, computed in terms of its coupled azimuthal modes for the offset cases, and a source model previously used for round and rectangular jets. Comparisons of the prediction results with data show that the noise model predicts the observed increase in low-frequency noise with the introduction of a third, axisymmetric stream, but not the high-frequency reduction. For an offset third stream, the model predicts the observed trend of decreased sound levels on the thick side of the jet compared with the thin side, but the predicted azimuthal variations are much less than those seen in the data. Also, the shift of the spectral peak to lower frequencies with increasing polar angle is over-predicted. For an offset third stream with a heated core, it is shown that including the enthalpy-flux source terms in the acoustic analogy model improves predictions compared with those obtained using only the momentum flux.

Three-Stream Jets↗
NASA NTRS2015

Measurements and Predictions of the Noise from Three-Stream Jets

An experimental and numerical investigation of the noise produced by high-subsonic and supersonic three-stream jets was conducted. The exhaust system consisted of externally-mixed-convergent nozzles and an external plug. Bypass- and tertiary- to-core area ratios between 1.0 and 2.5, and 0.4 and 1.0, respectively, were studied. Axisymmetric and offset tertiary nozzles were investigated for heated and unheated conditions. For axisymmetric configurations, the addition of the third stream was found to reduce peak- and high-frequency acoustic levels in the peak-jet-noise direction, with greater reductions at the lower bypass-to-core area ratios. For the offset configurations, an offset duct was found to decrease acoustic levels on the thick side of the tertiary nozzle relative to those produced by the simulated two-stream jet with up to 8 dB mid-frequency noise reduction at large angles to the jet inlet axis. Noise reduction in the peak-jet-noise direction was greater for supersonic core speeds than for subsonic core speeds. The addition of a tertiary nozzle insert used to divert the third-stream jet to one side of the nozzle system provided no noise reduction. Noise predictions are presented for selected cases using a method based on an acoustic analogy with mean flow interaction effects accounted for using a Green's function, computed in terms of its coupled azimuthal modes for the offset cases, and a source model previously used for round and rectangular jets. Comparisons of the prediction results with data show that the noise model predicts the observed increase in low-frequency noise with the introduction of a third, axisymmetric stream, but not the high-frequency reduction. For an offset third stream, the model predicts the observed trend of decreased sound levels on the thick side of the jet compared with the thin side, but the predicted azimuthal variations are much less than those seen in the data. Also, the shift of the spectral peak to lower frequencies with increasing polar angle is over-predicted. For an offset third stream with a heated core, it is shown that including the enthalpy-flux source terms in the acoustic analogy model improves predictions compared with those obtained using only the momentum- flux.

Three-Stream Jets↗
DOE OSTI2021

Approximating and incorporating model uncertainty in an inversion for seismic source functions: Preliminary results

We present preliminary work on propagating model uncertainty into the estimation of the time domain source time functions of the seismic source. Our method is based on an estimated model covariance function, which we estimate from the data. The model covariance function is then used to construct a suite of surrogate Greens functions which we use in a Monte Carlo type inversion scheme. The result is a probability density function of the six independent source time functions, each of which corresponds to an individual component of the seismic moment tensor. We compare the results of our method with those obtained using a computationally expensive finite difference Monte Carlo method and find that our new method produces results that are deficient in low frequencies. The advantage of our new method, which we term the Karhunen-Loeve Monte Carlo (KLMC) method, is that is several orders of magnitude faster than our current method, which uses a finite difference scheme to produce the suite of forward models.

42 ENGINEERING↗
DOE OSTI2019

Excitation Energies from the Single-Particle Green’s Function with the GW Approximation

Quasi-particle energies are vital to predicting molecular ionization energies and bulk band structures. The state-of-the-art method for quasi-particle energy calculations, particularly for bulk systems, is the GW approximation. For excited state calculations, one needs to go beyond the GW approximation. The Bethe–Salpeter equation (BSE) is the commonly used approach for bulk-system excited state calculations beyond the GW approximation, which is accurate but computationally cumbersome. In this Article, we create a new method to extract excitation energies directly from the quasi-particle energies based on the GW approximation. Starting from the (N – 1)-electron system, we are able to calculate molecular excitation energies with orbital energies at the GW level for HOMO excitations. Our calculations demonstrate that this method can accurately capture low-lying local excitations as well as charge transfer excitations in many molecular systems. This approach is shown to outperform the time-dependent density functional theory (TDDFT) and are comparable with higher level excited state calculations, including the equation-of-motion couple cluster (EOM-CC) theory and the BSE, but with less computational effort. This new approach provides an efficient alternative to the BSE method for accurate excited state calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Intersystem-crossing and phosphorescence rates in fac-Ir{sup III}(ppy){sub 3}: A theoretical study involving multi-reference configuration interaction wavefunctions

We have employed combined density functional theory and multi-reference configuration interaction methods including spin–orbit coupling (SOC) effects to investigate the photophysics of the green phosphorescent emitter fac-tris-(2-phenylpyridine)iridium (fac-Ir(ppy){sub 3}). A critical evaluation of our quantum chemical approaches shows that a perturbational treatment of SOC is the method of choice for computing the UV/Vis spectrum of this heavy transition metal complex while multi-reference spin–orbit configuration interaction is preferable for calculating the phosphorescence rates. The particular choice of the spin–orbit interaction operator is found to be of minor importance. Intersystem crossing (ISC) rates have been determined by Fourier transformation of the time correlation function of the transition including Dushinsky rotations. In the electronic ground state, fac-Ir(ppy){sub 3} is C{sub 3} symmetric. The calculated UV/Vis spectrum is in excellent agreement with experiment. The effect of SOC is particularly pronounced for the metal-to-ligand charge transfer (MLCT) band in the visible region of the absorption spectrum which does not only extend its spectral onset towards longer wavelengths but also experiences a blue shift of its maximum. Pseudo-Jahn-Teller interaction leads to asymmetric coordinate displacements in the lowest MLCT states. Substantial electronic SOC and a small energy gap make ISC an ultrafast process in fac-Ir(ppy){sub 3}. For the S{sub 1}↝T{sub 1} non-radiative transition, we compute a rate constant of k{sub ISC} = 6.9 × 10{sup 12} s{sup −1} which exceeds the rate constant of radiative decay to the electronic ground state by more than six orders of magnitude, in agreement with the experimental observation of a subpicosecond ISC process and a triplet quantum yield close to unity. As a consequence of the geometric distortion in the T{sub 1} state, the T{sub 1} → S{sub 0} transition densities are localized on one of the phenylpyridyl moieties. In our best quantum chemical model, we obtain phosphorescence decay times of 264 μs, 13 μs, and 0.9 μs, respectively, for the T{sub 1,I}, T{sub 1,II}, and T{sub 1,III} fine-structure levels in dichloromethane (DCM) solution. In addition to reproducing the correct orders of magnitude for the individual phosphorescence emission probabilities, our theoretical study gives insight into the underlying mechanisms. In terms of intensity borrowing from spin-allowed transitions, the low emission probability of the T{sub 1,I} substate is caused by the mutual cancellation of contributions from several singlet states to the total transition dipole moment. Their contributions do not cancel but add up in case of the much faster T{sub 1,III} → S{sub 0} emission while the T{sub 1,II} → S{sub 0} emission is dominated by intensity borrowing from a single spin-allowed process, i.e., the S{sub 2} → S{sub 0} transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Working With the Wave Equation in Aeroacoustics: The Pleasures of Generalized Functions

The theme of this paper is the applications of generalized function (GF) theory to the wave equation in aeroacoustics. We start with a tutorial on GFs with particular emphasis on viewing functions as continuous linear functionals. We next define operations on GFs. The operation of interest to us in this paper is generalized differentiation. We give many applications of generalized differentiation, particularly for the wave equation. We discuss the use of GFs in finding Green s function and some subtleties that only GF theory can clarify without ambiguities. We show how the knowledge of the Green s function of an operator L in a given domain D can allow us to solve a whole range of problems with operator L for domains situated within D by the imbedding method. We will show how we can use the imbedding method to find the Kirchhoff formulas for stationary and moving surfaces with ease and elegance without the use of the four-dimensional Green s theorem, which is commonly done. Other subjects covered are why the derivatives in conservation laws should be viewed as generalized derivatives and what are the consequences of doing this. In particular we show how we can imbed a problem in a larger domain for the identical differential equation for which the Green s function is known. The primary purpose of this paper is to convince the readers that GF theory is absolutely essential in aeroacoustics because of its powerful operational properties. Furthermore, learning the subject and using it can be fun.

Farassat, F.↗
DOE OSTI2019

Renormalized Singles Green’s Function for Quasi-Particle Calculations beyond the G 0 W 0 Approximation

Quasi-particle energies and band gaps in particular are critical for investigating novel materials. Commonly used density functional approximations (DFAs) systematically underestimate band gaps, and GW approximation is the established method of choice for good accuracy and reliability. However, G 0 W 0 has some undesired dependence on the DFA, while self-consistent GW (scGW) is expensive and not consistent in accuracy improvement. Here a simple and efficient G RS W 0 approach has been developed: a subspace diagonalization of the Hartree-Fock (HF) Hamiltonian with the DFA density matrix provides the new reference Green's function GRS that incorporates the effect of all single excitation contributions to the self-energy, thereby essentially eliminating the starting-point dependence. Calculations for molecules and large band gap solids demonstrate the significant improvement over G 0 W 0 and greatly reduced dependence on the initial DFA. GRS W0 approach also improve results for other bulks over G 0 W 0 but to a lesser extent, which could be due to the limitations in current implementation for bulks. The results demonstrate that to achieve good accuracy, it is not necessary to use hybrid DFA, which is expensive for bulks. Lastly, this work should be greatly significant in making GW a more robust approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Predictive Models for Regional Hepatic Function Based on 99mTc-IDA SPECT and Local Radiation Dose for Physiologic Adaptive Radiation Therapy

Purpose: High-dose radiation therapy (RT) for intrahepatic cancer is limited by the development of liver injury. This study investigated whether regional hepatic function assessed before and during the course of RT using 99mTc-labeled iminodiacetic acid (IDA) single photon emission computed tomography (SPECT) could predict regional liver function reserve after RT. Methods and Materials: Fourteen patients treated with RT for intrahepatic cancers underwent dynamic 99mTc-IDA SPECT scans before RT, during, and 1 month after completion of RT. Indocyanine green (ICG) tests, a measure of overall liver function, were performed within 1 day of each scan. Three-dimensional volumetric hepatic extraction fraction (HEF) images of the liver were estimated by deconvolution analysis. After coregistration of the CT/SPECT and the treatment planning CT, HEF dose–response functions during and after RT were generated. The volumetric mean of the HEFs in the whole liver was correlated with ICG clearance time. Three models, dose, priori, and adaptive models, were developed using multivariate linear regression to assess whether the regional HEFs measured before and during RT helped predict regional hepatic function after RT. Results: The mean of the volumetric liver HEFs was significantly correlated with ICG clearance half-life time (r=−0.80, P<.0001), for all time points. Linear correlations between local doses and regional HEFs 1 month after RT were significant in 12 patients. In the priori model, regional HEF after RT was predicted by the planned dose and regional HEF assessed before RT (R=0.71, P<.0001). In the adaptive model, regional HEF after RT was predicted by regional HEF reassessed during RT and the remaining planned local dose (R=0.83, P<.0001). Conclusions: 99mTc-IDA SPECT obtained during RT could be used to assess regional hepatic function and helped predict post-RT regional liver function reserve. This could support individualized adaptive radiation treatment strategies to maximize tumor control and minimize the risk of liver damage.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution

The correct treatment of vibronic effects is vital for the modeling of absorption spectra of many solvated dyes. Vibronic spectra for small dyes in solution can be easily computed within the Franck-Condon approximation using an implicit solvent model. However, implicit solvent models neglect specific solute-solvent interactions on the electronic excited state. On the other hand, a straightforward way to account for solute-solvent interactions and temperature-dependent broadening is by computing vertical excitation energies obtained from an ensemble of solute-solvent conformations. Ensemble approaches usually do not account for vibronic transitions and thus often produce spectral shapes in poor agreement with experiment. Here we address these shortcomings by combining zero-temperature vibronic fine structure with vertical excitations computed for a room-temperature ensemble of solute-solvent configurations. In this combined approach, all temperature-dependent broadening is treated classically through the sampling of configurations and quantum mechanical vibronic contributions are included as a zero-temperature correction to each vertical transition. In our calculation of the vertical excitations, significant regions of the solvent environment are treated fully quantum mechanically to account for solute-solvent polarization and charge-transfer. For the Franck-Condon calculations, a small amount of frozen explicit solvent is considered in order to capture solvent effects on the vibronic shape function. We test the proposed method by comparing calculated and experimental absorption spectra of Nile red and the green fluorescent protein chromophore in polar and non-polar solvents. For systems with strong solute-solvent interactions, the combined approach yields significant improvements over the ensemble approach. For systems with weak to moderate solute-solvent interactions, both the high-energy vibronic tail and the width of the spectra are in excellent agreement with experiments

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Observed Temperature and Moisture Advection Characteristics in the Southern Great Plains

Until recently, advection profiles in the planetary boundary layer have been difficult to quantify from observations. As a result, not much is known about its basic characteristics, like magnitude and diurnal cycles, or how these differ as a function of large-scale environments. Here, to provide insight into advective characteristics, a Green’s Theorem–based method for calculating profiles of advection in the lowest 3 km from an array of ground-based thermodynamic and kinematic profiling instruments has been applied to 2 years of observations from the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) observing site. Since advection largely depends on synoptic-scale forcing, a self-organizing map (SOM) was used to classify days based on mean sea level pressure analyses; from that, the diurnal evolution of vertical profiles of advection for different synoptic environments was quantified. The overall mean magnitude of the potential temperature advection is approximately ±3 K h −1 , while the moisture advection is approximately ±1.5 g kg −1 h −1 , with substantial variability in the sign and magnitude of the advective tendencies at different heights and throughout the diurnal cycle. Advection magnitude is strongly connected to the strength of synoptic-scale forcing, which varies depending on the time of year. Variability in advection is larger for potential temperature than it is for moisture, and strongly forced environments, like midlatitude cyclones, feature greater variability in the advection magnitude than weakly forced or quiescent environments.

advection↗
DOE OSTI2015

Ab initio Bogoliubov coupled cluster theory for open-shell nuclei

Background: Ab initio many-body methods have been developed over the past 10 yr to address closed-shell nuclei up to mass A≈130 on the basis of realistic two- and three-nucleon interactions. A current frontier relates to the extension of those many-body methods to the description of open-shell nuclei. Several routes to address open-shell nuclei are currently under investigation, including ideas that exploit spontaneous symmetry breaking. Purpose: Singly open-shell nuclei can be efficiently described via the sole breaking of U(1) gauge symmetry associated with particle-number conservation as a way to account for their superfluid character. While this route was recently followed within the framework of self-consistent Green's function theory, the goal of the present work is to formulate a similar extension within the framework of coupled cluster theory. Methods: We formulate and apply Bogoliubov coupled cluster (BCC) theory, which consists of representing the exact ground-state wave function of the system as the exponential of a quasiparticle excitation cluster operator acting on a Bogoliubov reference state. Equations for the ground-state energy and the cluster amplitudes are derived at the singles and doubles level (BCCSD) both algebraically and diagrammatically. The formalism includes three-nucleon forces at the normal-ordered two-body level. The first BCC code is implemented in m scheme, which will permit the treatment of doubly open-shell nuclei via the further breaking of SU(2) symmetry associated with angular momentum conservation. Results: Proof-of-principle calculations in an N max =6 spherical harmonic oscillator basis for 16,18 O and 18 Ne in the BCCD approximation are in good agreement with standard coupled cluster results with the same chiral two-nucleon interaction, while 20 O and 20 Mg display underbinding relative to experiment. The breaking of U(1) symmetry, monitored by computing the variance associated with the particle-number operator, is relatively constant for all five nuclei, in both the Hartree-Fock-Bogoliubov and BCCD approximations. Conclusions: The newly developed many-body formalism increases the potential span of ab initio calculations based on single-reference coupled cluster techniques tremendously, i.e., potentially to reach several hundred additional midmass nuclei. The new formalism offers a wealth of potential applications and further extensions dedicated to the description of ground and excited states of open-shell nuclei. Short-term goals include the implementation of three-nucleon forces at the normal-ordered two-body level. Midterm extensions include the approximate treatment of triples corrections and the development of the equation-of-motion methodology to treat both excited states and odd nuclei. Long-term extensions include exact restoration of U(1) and SU(2) symmetries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Locally self-consistent embedding approach for disordered electronic systems

We introduce an embedding scheme for the locally self-consistent method to study disordered electron systems. We test this approach in a tight-binding basis and apply it to the single band Anderson model. The local interaction zone is used to efficiently compute the local Green's function of a supercell embedded into a local typical medium. We find a quick convergence as the size of the local interaction zone which reduces the computational costs as expected. This method captures the Anderson localization transition and accurately predicts the critical disorder strength. The current work opens the path towards the development of a typical medium embedding scheme for the O(N) multiple scattering methods.

36 MATERIALS SCIENCE↗