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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Theoretical study of the Δ + + - Δ - configuration in the deuteron using an antiproton beam

We study the manifestation of the Δ ++ – Δ – component of the deuteron wave function in the exclusive reaction p¯d → π – π – Δ ++ . Due to the large binding energy the internal motion in the Δ – Δ system is relativistic. We take this into account within the light-cone (LC) wave function formalism and, indeed, found large differences between calculations based on the LC and nonrelativistic (NR) wave functions. Here, we demonstrate that the consistent LC treatment of the Δ – Δ system plays the key role in the separation of the signal and background. Within the LC approach, the characteristic shape of the momentum distribution of the Δ – Δ bound system predicted by the meson-exchange model is well visible on the background of usual annihilations at beam momenta between 10 and 15 GeV/c.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Effects of screening and pressure ionization on the electron broadening of spectral lines in dense plasmas

Collisions between electrons and radiating atoms broaden spectral absorption and emission lines in dense plasmas. High densities also introduce screening and pressure ionization effects that distort the wave functions of both bound and free electrons. In order to study how dense plasma effects influence the electron broadening of spectral lines, this paper incorporates electron wave functions from an average-atom (AA) model to calculate the linewidth of the B III 2⁢𝑝−2⁢𝑠 transition at 𝑇 = 10 eV for mass densities ranging from 𝜌 = 10 −4 to 0.4⁢ g⁡/cc. The calculation method uses the impact approximation, allowing the linewidth to be written in terms of electron-collision cross sections and an interference term. Compared to an otherwise identical calculation that uses Coulomb free wave functions, the AA method is found to modify both the cross sections and the resulting linewidth at sufficiently high density by introducing screening and pressure-ionized bound states. Screening lowers the cross sections at low energies and near electron excitation thresholds, while pressure-ionized bound states introduce resonances into the continuum. Thus, as the density increases, the relative linewidth between the AA and Coulomb calculations follows a general decrease because of screening, with sharp increases at various intervals due to pressure ionization. Finally, the AA results are also compared with a common approach to introduce screening through the interaction potential and reduced models that use the Bethe formula for the inelastic electron-collision cross sections.

electronic excitation & ionization↗
DOE OSTI2018

Rigidity of the Laughlin Liquid

We consider general N-particle wave functions that have the form of a product of the Laughlin state with filling factor 1/ℓ and an analytic function of the N variables. This is the most general form of a wave function that can arise through a perturbation of the Laughlin state by external potentials or impurities, while staying in the lowest Landau level and maintaining the strong correlations of the original state. We show that the perturbation can only shift or lower the 1-particle density but nowhere increase it above a maximum value. Consequences of this bound for the response of the Laughlin state to external fields are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Density matrix embedding in an antisymmetrized geminal power bath

Density matrix embedding theory (DMET) has emerged as a powerful tool for performing wave function-in-wave function embedding for strongly correlated systems. In traditional DMET, an accurate calculation is performed on a small impurity embedded in a mean field bath. Here, we extend the original DMET equations to account for correlation in the bath via an antisymmetrized geminal power (AGP) wave function. The resulting formalism has a number of advantages. First, it allows one to properly treat the weak correlation limit of independent pairs, which DMET is unable to do with a mean-field bath. Second, it associates a size extensive correlation energy with a given density matrix (for the models tested), which AGP by itself is incapable of providing. Third, it provides a reasonable description of charge redistribution in strongly correlated but non-periodic systems. Thus, AGP-DMET appears to be a good starting point for describing electron correlation in molecules, which are aperiodic and possess both strong and weak electron correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Large classes of quantum scarred Hamiltonians from matrix product states

Motivated by the existence of exact many-body quantum scars in the Affleck-Kennedy-Lieb-Tasaki (AKLT) chain, in this work we explore the connection between matrix product state (MPS) wave functions and many-body quantum scarred Hamiltonians. We provide a method to systematically search for and construct parent Hamiltonians with towers of exact eigenstates composed of quasiparticles on top of an MPS wave function. These exact eigenstates have low entanglement in spite of being in the middle of the spectrum, thus violating the strong eigenstate thermalization hypothesis. Using our approach, we recover the AKLT chain starting from the MPS of its ground state, and we derive the most general nearest-neighbor Hamiltonian that shares the AKLT quasiparticle tower of exact eigenstates. We further apply this formalism to other simple MPS wave functions, and derive families of Hamiltonians that exhibit AKLT-like quantum scars. As a consequence, we also construct a scar-preserving deformation that connects the AKLT chain to the integrable spin-1 pure biquadratic model. Finally, we also derive other families of Hamiltonians that exhibit types of exact quantum scars, including a $\textit{U}$(1)-invariant perturbed Potts model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Noise Decoherence and Errors from Entanglement-function Theory for Quantum Computing

A significant problem in quantum computing is the development of physical realizations of algorithms that are robust against noise. One way to examine and mitigate noise would be to simulate large sets of qubits coupling to the external environment on classical computers. This is extremely challenging as quantum information processing is in some sense tied to computing resources that scale exponentially with the number of computing elements (qubits). In this LDRD, we set the foundation for a computational framework potentially allowing simulations of 1000s of qubits vs. 10s now possible. Exact wave-function-based methods demand exponentially increasing resources with system size. The method proposed, entanglement-functional theory (EFT), requires vastly fewer resources. The crucial step is to map the information contained in the wave-functions into a simpler object with associated 1.) auxiliary gate operations and 2.) entanglement functionals of this object. This is similar to the Time-dependent Density Functional Theory (TDDFT) approach that has revolutionized chemistry and materials science. Instead of dealing with the exponentially large wave-function, EFT works with a polynomially large set of projections (the density) that are easily manipulated through unitary operations. For a given set of quantum gates, an isomorphism exists that relates the sequence of events to the time-dependent density. A system of entangled qubits can be simulated at drastically reduced cost relative to existing state-of-the-art vector-state simulation codes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Comment on “Approximate solutions of the Dirac equation for the Rosen-Morse potential including the spin-orbit centrifugal term” [J. Math. Phys. 51, 023525 (2010)]

It is shown that the application of the Nikiforov-Uvarov method by Ikhdair for solving the Dirac equation with the radial Rosen-Morse potential plus the spin-orbit centrifugal term is inadequate because the required conditions are not satisfied. The energy spectra given is incorrect and the wave functions are not physically acceptable. We clarify the problem and prove that the spinor wave functions are expressed in terms of the generalized hypergeometric functions {sub 2}F{sub 1}(a, b, c; z). The energy eigenvalues for the bound states are given by the solution of a transcendental equation involving the hypergeometric function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians

In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N − 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N − 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. As a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function.

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

237 Np Mössbauer Isomer Shifts: A Lesson About the Balance of Static and Dynamic Electron Correlation in Heavy Element Complexes

A large set of neptunium compounds with different oxidation states (III to VII) was assembled to study the Mössbauer isomer shift by wave function calculations and better understand covalency in f-elements complexes. The contact density approach was used to calculate the isomer shift using complete active space self-consistent field (CASSCF) multiconfiguration wave functions, as well as matrix product states [from Density Matrix Renormalization Group (DMRG) algorithms] for large active spaces. Dynamic correlation effects for the isomer shifts were treated via CASPT2 energy derivatives with respect to the nuclear radius. The CASSCF calculations appear to produce different orbital overlocalization errors for low and high Np oxidation states. For compounds with low Np oxidation numbers, the errors can be attributed to the overlocalization of the 5f orbitals. For the compounds with high Np oxidation numbers, the main errors arise from an overlocalization of ligand orbitals and concomitant to weak donation bonding. Attempts to mitigate the overlocalization errors with large active spaces using DMRG were only partially successful, showing that explicit treatment of dynamic correlation is necessary for accurate predictions of Mössbauer isomer shifts. The CASPT2 calculations perform very satisfactorily. For a subset of Np compounds, both static and dynamic correlation effects were substantial. Furthermore, a rational active space selection based on orbital entanglement diagrams proved beneficial for determining the optimal reference wave function.

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

Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas

An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of high energy electrons as plane waves analytically and thus expands the application of the FPMD method to the region of hot dense plasmas without suffering from the formidable computational costs. In addition, the extended method inherits the high accuracy of the Kohn-Sham scheme and keeps the information of electronic structures. This gives an edge to the extended method in the calculation of mixtures of plasmas composed of heterogeneous ions, high-Z dense plasmas, lowering of ionization potentials, X-ray absorption/emission spectra, and opacities, which are of particular interest to astrophysics, inertial confinement fusion engineering, and laboratory astrophysics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca2CuO3

In view of the continuous theoretical efforts aimed at an accurate microscopic description of the strongly correlated transition metal oxides and related materials, we show that with continuum quantum Monte Carlo (QMC) calculations it is possible to obtain the value of the spin superexchange coupling constant of a copper oxide in a quantitatively excellent agreement with experiment. The variational nature of the QMC total energy allows us to identify the best trial wave function out of the available pool of wave functions, which makes the approach essentially free from adjustable parameters and thus truly ab initio. The present results on magnetic interactions suggest that QMC is capable of accurately describing ground state properties of strongly correlated materials.

magnetism↗
NASA NTRS1973

Calculation of total electron excitation cross-sections and partial electron ionization cross-sections for the elements

Computer programs were used to calculate the total electron excitation cross-section for atoms and the partial ionization cross-section. The approximations to the scattering amplitude used are as follows: (1) Born, Bethe, and Modified Bethe for non-exchange excitation; (2) Ochkur for exchange excitation; and (3) Coulomb-Born of non-exchange ionization. The amplitudes are related to the differential cross-sections which are integrated to give the total excitation (or partial ionization) cross-section for the collision. The atomic wave functions used are Hartree-Fock-Slater functions for bound states and the coulomb wave function for the continuum. The programs are presented and the results are examined.

Green, T. J.↗
DOE OSTI2021

Tensor force role in β decays analyzed within the Gogny-interaction shell model

The half-life of the famous C 14 β decay is anomalously long, with different mechanisms: the tensor force, cross-shell mixing, and three-body forces, proposed to explain the cancellations that lead to a small transition matrix element. In this study, we revisit and analyze the role of the tensor force for the β decay of C 14 as well as of neighboring isotopes. We add a tensor force to the Gogny interaction, and derive an effective Hamiltonian for shell-model calculations. The calculations were carried out in a p – s d model space to investigate cross-shell effects. Furthermore, we decompose the wave functions according to the total orbital angular momentum L in order to analyze the effects of the tensor force and cross-shell mixing. The inclusion of the tensor force significantly improves the shell-model calculations of the β -decay properties of carbon isotopes. In particular, the anomalously slow β decay of C 14 can be explained by the isospin T = 0 part of the tensor force, which changes the components of N 14 with the orbital angular momentum L = 0 , 1 , and results in a dramatic suppression of the Gamow-Teller transition strength. At the same time, the description of other nearby β decays are improved. Decomposition of wave function into L components illuminates how the tensor force modifies nuclear wave functions, in particular suppression of β -decay matrix elements. Cross-shell mixing also has a visible impact on the β -decay strength. Inclusion of the tensor force does not seem to significantly change, however, binding energies of the nuclei within the phenomenological interaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Invariance of Topological Indices Under Hilbert Space Truncation

Here, we show that the topological index of a wave function, computed in the space of twisted boundary phases, is preserved under Hilbert space truncation, provided the truncated state remains normalizable. If truncation affects the boundary condition of the resulting state, the invariant index may acquire a different physical interpretation. If the index is symmetry protected, the truncation should preserve the protecting symmetry. We discuss implications of this invariance using paradigmatic integer and fractional Chern insulators, Z 2 topological insulators, and spin-1 Affleck-Kennedy-Lieb-Tasaki and Heisenberg chains, as well as its relation with the notion of bulk entanglement. As a possible application, we propose a partial quantum tomography scheme from which the topological index of a generic multicomponent wave function can be extracted by measuring only a small subset of wave function components, equivalent to the measurement of a bulk entanglement topological index.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Complete particle-pair annihilation as a dynamical signature of the spectral singularity

Motivated by the physical relevance of a spectral singularity of interacting many-particle system, we explore the dynamics of two bosons as well as fermions in one-dimensional system with imaginary delta interaction strength. Based on the exact solution, it shows that the two-particle collision leads to amplitude-reduction of the wave function. For fermion pair, the amplitude-reduction depends on the spin configuration of two particles. In both cases, the residual amplitude can vanish when the relative group velocity of two single-particle Gaussian wave packets with equal width reaches the magnitude of the interaction strength, exhibiting complete particle-pair annihilation at the spectral singularity. - Highlights: • We investigate the physical relevance of a spectral singularity. • The two-particle collision leads to amplitude-reduction of the wave function. • There is a singularity spectrum which leads to complete particle-pair annihilation. • Complete particle-pair annihilation can only occur for two distinguishable bosons and singlet fermions. • Pair annihilation provides a detection method of the spectral singularity in the experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation

We elaborate on the theory for the variational solution of the Schroedinger equation of small atomic and molecular systems without relying on the Born-Oppenheimer paradigm. The all-particle Schroedinger equation is solved in a numerical procedure using the variational principle, Cartesian coordinates, parameterized explicitly correlated Gaussian functions with polynomial prefactors, and the global vector representation. As a result, non-relativistic energy levels and wave functions of few-particle systems can be obtained for various angular momentum, parity, and spin quantum numbers. A stochastic variational optimization of the basis function parameters facilitates the calculation of accurate energies and wave functions for the ground and some excited rotational-(vibrational-)electronic states of H{sub 2}{sup +} and H{sub 2}, three bound states of the positronium molecule, Ps{sub 2}, and the ground and two excited states of the {sup 7}Li atom.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

General contraction of Gaussian basis sets. Part 2: Atomic natural orbitals and the calculation of atomic and molecular properties

A recently proposed scheme for using natural orbitals from atomic configuration interaction (CI) wave functions as a basis set for linear combination of atomic orbitals (LCAO) calculations is extended for the calculation of molecular properties. For one-electron properties like multipole moments, which are determined largely by the outermost regions of the molecular wave function, it is necessary to increase the flexibility of the basis in these regions. This is most easily done by uncontracting the outmost Gaussian primitives, and/or by adding diffuse primitives. A similar approach can be employed for the calculation of polarizabilities. Properties which are not dominated by the long-range part of the wave function, such as spectroscopic constants or electric field gradients at the nucleus, can generally be treated satisfactorily with the original atomic natural orbital (ANO) sets.

Almloef, Jan↗
NASA NTRS1990

General contraction of Gaussian basis sets. II - Atomic natural orbitals and the calculation of atomic and molecular properties

A recently proposed scheme for using natural orbitals from atomic configuration interaction wave functions as a basis set for linear combination of atomic orbitals (LCAO) calculations is extended for the calculation of molecular properties. For one-electron properties like multipole moments, which are determined largely by the outermost regions of the molecular wave function, it is necessary to increase the flexibility of the basis in these regions. This is most easily done by uncontracting the outermost Gaussian primitives, and/or by adding diffuse primitives. A similar approach can be employed for the calculation of polarizabilities. Properties which are not dominated by the long-range part of the wave function, such as spectroscopic constants or electric field gradients at the nucleus, can generally be treated satisfactorily with the original atomic natural orbital sets.

Almlof, Jan↗