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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Optical response and band structure of LiCoO 2 including electron-hole interaction effects

The optical response functions and band structures of LiCoO 2 are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QSGW (with G for Green's function and W for screened Coulomb interaction) without and with ladder diagrams ($QSG\hat{W}$) and the Bethe Salpeter Equation (BSE) approach. The QSGW method is found to strongly overestimate the band gap and electron-hole or excitonic effects are found to be important. They lower the quasiparticle gap by only about 11~\% but the lowest energy peaks in absorption are found to be excitonic in nature. The contributions from different band to band transitions and the relation of excitons to band-to-band transitions are analyzed. Finally, the excitons are found to be strongly localized. Finally, a comparison to experimental data is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Hierarchical Particle Mesh: An FFT-accelerated Fast Multipole Method

I observe a modification to the original Fast Multipole Method (FMM) of Greengard & Rokhlin that approximates the gravitation field of an FMM cell as a small uniform grid (a “gridlet”) of effective masses. The effective masses on a gridlet are set from the requirement that the multipole moments of the FMM cells are reproduced exactly, thus preserving the accuracy of the gravitational field representation. The measurement of the gravitational field from a multipole expansion can then be computed for all multipole orders simultaneously, with a single Fast Fourier Transform, significantly reducing the computational cost at a given value of the required accuracy. The described approach belongs to the class of “kernel independent” variants of the FMM method and works with any Green function.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A numerical Poisson solver with improved radial solutions for a self-consistent locally scaled self-interaction correction method

Abstract The universal applicability of density functional approximations is limited by self-interaction error made by these functionals. Recently, a novel one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in space by scaling the exchange-correlation and Coulomb energy densities was proposed. The locally scaled SIC (LSIC) method is exact for the one-electron densities, and unlike the well-known Perdew–Zunger SIC (PZSIC) method recovers the uniform electron gas limit of the uncorrected density functional approximation, and reduces to PZSIC method as a special case when isoorbital indicator is set to the unity. Here, we present a numerical scheme that we have adopted to evaluate the Coulomb potential of the electron density scaled by the iso-orbital indicator required for the self-consistent LSIC calculations. After analyzing the behavior of the finite difference method (FDM) and the green function solution to the radial part of the Poisson equation, we adopt a hybrid approach that uses the FDM for the Coulomb potential due to the monopole and the GF for all higher-order terms. The performance of the resultant hybrid method is assessed using a variety of systems. The results show improved accuracy than earlier numerical schemes. We also find that, even with a generic set of radial grid parameters, accurate energy differences can be obtained using a numerical Coulomb solver in standard density functional studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Machine learning for many-body physics: The case of the Anderson impurity model

We applied machine learning methods in order to find the Green's function of the Anderson impurity model, a basic model system of quantum many-body condensed-matter physics. Furthermore, different methods of parametrizing the Green's function are investigated; a representation in terms of Legendre polynomials is found to be superior due to its limited number of coefficients and its applicability to state of the art methods of solution. The dependence of the errors on the size of the training set is determined. Our results indicate that a machine learning approach to dynamical mean-field theory may be feasible.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Robust analytic continuation of Green's functions via projection, pole estimation, and semidefinite relaxation

Green's functions of fermions are described by matrix-valued Herglotz-Nevanlinna functions. Since analytic continuation is fundamentally an ill-posed problem, the causal space described by the matrix-valued Herglotz-Nevanlinna structure can be instrumental in improving the accuracy and in enhancing the robustness with respect to noise. We demonstrate a three-pronged procedure for robust analytic continuation called PES: (1) projection of data to the causal space; (2) estimation of pole locations; and (3) semidefinite relaxation within the causal space. We compare the performance of PES with the recently developed Nevanlinna and Carathéodory continuation methods and find that PES is more robust in the presence of noise and does not require the usage of extended precision arithmetics. We also demonstrate that a causal projection improves the performance of the Nevanlinna and Carathéodory methods. The PES method is generalized to bosonic response functions, for which the Nevanlinna and Carathéodory continuation methods have not yet been developed. Furthermore, it is particularly useful for studying spectra with sharp features, as they occur in the study of molecules and band structures in solids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Graphene nanopores as negative differential resistance devices

We present graphene nanopores as new negative differential resistance (NDR) devices, and study their quantum transport properties using non-equilibrium Green's function and the density functional tight binding method. The proposed device structure is created on intrinsic armchair-edged graphene nanoribbons with uniform widths, where the central scattering region has a nanopore in the interior, and the two ends of the nanoribbon act naturally as connecting electrodes. We show that nitrogen-passivated scattering regions generally result in pronounced NDR properties, while hydrogen-passivated ones do not. This NDR effect occurs at low bias voltages, below 1 V, and achieves extraordinarily high peak-to-valley current ratio, while still attaining very high peak current densities. In addition, very sharp current peaks in the μA range can occur in the I-V curves, and through varying structural dimensions of the proposed structure multiple NDR regions can be realized. These results suggest that the device has promising potential in applications such as high frequency oscillators, memory devices, and fast switches.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Logarithmic divergences in the k-inflationary power spectra computed through the uniform approximation

We investigate a calculation method for solving the Mukhanov-Sasaki equation in slow-roll k-inflation based on the uniform approximation (UA) in conjunction with an expansion scheme for slow-roll parameters with respect to the number of e-folds about the so-called turning point. Earlier works on this method have so far gained some promising results derived from the approximating expressions for the power spectra among others, up to second order with respect to the Hubble and sound flow parameters, when compared to other semi-analytical approaches (e.g., Green's function and WKB methods). However, a closer inspection is suggestive that there is a problem when higher-order parts of the power spectra are considered; residual logarithmic divergences may come out that can render the prediction physically inconsistent. Looking at this possibility, we map out up to what order with respect to the mentioned parameters several physical quantities can be calculated before hitting a logarithmically divergent result. It turns out that the power spectra are limited up to second order, the tensor-to-scalar ratio up to third order, and the spectral indices and running converge to all orders. This indicates that the expansion scheme is incompatible with the working equations derived from UA for the power spectra but compatible with that of the spectral indices. For those quantities that involve logarithmically divergent terms in the higher-order parts, existing results in the literature for the convergent lower-order parts calculated in the equivalent fashion should be viewed with some caution; they do not rest on solid mathematical ground.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Foundations of variational discrete action theory

Variational wave functions and Green's functions are two important paradigms for solving quantum Hamiltonians, each having their own advantages. Here we detail the variational discrete action theory (VDAT), which exploits the advantages of both paradigms in order to approximately solve the ground state of quantum Hamiltonians. VDAT consists of two central components: the sequential product density matrix (SPD) ansatz and a discrete action associated with the SPD. The SPD is a variational ansatz inspired by the Trotter decomposition and characterized by an integer $\mathscr{N}$, recovering many well-known variational wave functions, in addition to the exact solution for $\mathscr{N}$ = ∞. The discrete action describes all dynamical information of an effective integer time evolution with respect to the SPD. We generalize the path integral to our integer time formalism, which converts a dynamic correlation function in integer time to a static correlation function in a compound space. We also generalize the usual many-body Green's function formalism to integer time, which results in analogous but distinct mathematical structures, yielding integer time versions of the generating functional, Dyson equation, and Bethe-Salpeter equation. We prove that the SPD can be exactly evaluated in the multiband Anderson impurity model (AIM) by summing a finite number of diagrams. For the multiband Hubbard model, we prove that the self-consistent canonical discrete action approximation (SCDA), which is the integer time analog of the dynamical mean-field theory, exactly evaluates the SPD for d = ∞. VDAT within the SCDA provides an efficient yet reliable method for capturing the local physics of quantum lattice models, which will have broad applications for strongly correlated electron materials. More generally, VDAT should find applications in various many-body problems in physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Partial vs. integer electron transfer in molecular assemblies: On the importance of multideterminant theoretical description and the necessity to find a solution within DFT

Nonequilibrium Green's function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent tunneling (CT) regime. However, the applicability of these methods for transport in the Coulomb blockade (CB) regime is questionable. For a molecular assembly model, with multideterminant calculations as a benchmark, we show how a closed-shell ansatz, the usual ingredient of mean-field methods, fails to properly describe the step like electron-transfer characteristic in weakly coupled systems. Detailed analysis of this misbehavior allows us to propose a practical scheme to extract the addition energies in the CB regime for single-molecule junctions from NEGF DFT within the local-density approximation (closed shell). We show also that electrostatic screening effects are taken into account within this simple approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Optical potential from first principles

Here, we develop a method to construct a microscopic optical potential from chiral interactions for nucleon-nucleus scattering. The optical potential is constructed by combining the Green’s function approach with the coupled-cluster method. To deal with the poles of the Green’s function along the real energy axis we employ a Berggren basis in the complex energy plane combined with the Lanczos method. Using this approach, we perform a proof-of-principle calculation of the optical potential for the elastic neutron scattering on 16 O. For the computation of the ground-state of 16 O, we use the coupled-cluster method in the singles-and-doubles approximation, while for the A ±1 nuclei we use particle-attached/removed equation-of-motion method truncated at two-particle-one-hole and one-particle-two-hole excitations, respectively. We verify the convergence of the optical potential and scattering phase shifts with respect to the model-space size and the number of discretized complex continuum states. We also investigate the absorptive component of the optical potential (which reflects the opening of inelastic channels) by computing its imaginary volume integral and find an almost negligible absorptive component at low-energies. To shed light on this result, we computed excited states of 16 O using equation-of-motion coupled-cluster method with singles-and- doubles excitations and we found no low-lying excited states below 10 MeV. Furthermore, most excited states have a dominant two-particle-two-hole component, making higher-order particle-hole excitations necessary to achieve a precise description of these core-excited states. We conclude that the reduced absorption at low-energies can be attributed to the lack of correlations coming from the low-order cluster truncation in the employed coupled-cluster method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Cumulant methods for electron-phonon problems. II. The self-consistent cumulant expansion

Here in this paper we present a self-consistent cumulant expansion (SC-CE) and investigate its accuracy for the one-dimensional Holstein model with and without phonon dispersion. We show that for finite lattice sizes, the numerical integration of the SC-CE equations becomes unstable at long times. This defect is partially ameliorated when studying systems in the thermodynamic limit, enabling the demonstration that the SC-CE corrects many deficits of the standard perturbative CE in the (nondispersive) Holstein model. The natural phonon damping that arises in the more realistic dispersed Holstein model renders the SC-CE stable, allowing for a complete assessment of the method. Here, we find that self-consistency dramatically corrects many of the failures found in the perturbative CE, but also introduces some unphysical features. Finally, we comment on the potential use of SC-CE as a tool for calculating Green's functions in generic many-body problems.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Interfacial Nb-substitution induced anomalous enhancement of polarization and conductivity in BaTiO{sub 3} ferroelectric tunnel junctions

Using density functional theory (DFT) method combined with non-equilibrium Green’s function approach, we systematically investigated the structural, ferroelectric and electronic transport properties of Pt/BaTiO{sub 3}/Pt ferroelectric tunnel junctions (FTJ) with the interface atomic layers doped by charge neutral Nb{sub Ti} substitution. It is found that interfacial Nb{sub Ti} substitution will produce several anomalous effects such as the vanishing of ferroelectric critical thickness and the decrease of junction resistance against tunneling current. Consequently, the thickness of the ferroelectric thin film (FTF) in the FTJ can be reduced, and both the electroresistance effect and sensitivity to external bias of the FTJ are enhanced. Our calculations indicate that the enhancements of conductivity and ferroelectric distortion can coexist in FTJs, which should be important for applications of functional electronic devices based on FTJs.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Quantum Monte Carlo calculations of light nuclei with local chiral two- and three-nucleon interactions

Local chiral effective field theory interactions have recently been developed and used in the context of quantum Monte Carlo few- and many-body methods for nuclear physics. In this paper, we go over detailed features of local chiral nucleon-nucleon interactions and examine their effect on properties of the deuteron, paying special attention to the perturbativeness of the expansion. We then turn to three-nucleon interactions, focusing on operator ambiguities and their interplay with regulator effects. We then discuss the nuclear Green's function Monte Carlo method, going over both wave-function correlations and approximations for the two- and three-body propagators. Finally, following this, we present a range of results on light nuclei: Binding energies and distribution functions are contrasted and compared, starting from several different microscopic interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Source mechanism analysis of central Aceh earthquake July 2, 2013 Mw 6.2 using moment tensor inversion with BMKG waveform data

The source mechanism of earthquake on July 2, 2013 was investigated by using moment tensor inversion. The result also compared by the field observation. Five waveform data of BMKG’s seismic network used to estimate the mechanism of earthquake, namely ; KCSI, MLSI, LASI, TPTI and SNSI. Main shock data taken during 200 seconds and filtered by using Butterworth band pass method from 0.03 to 0.05 Hz of frequency. Moment tensor inversion method is applied based on the point source assumption. Furthermore, the Green function calculated using the extended reflectivity method which modified by Kohketsu. The inversion result showed a strike-slip faulting, where the nodal plane strike/dip/rake (124/80.6/152.8) and minimum variance value 0.3285 at a depth of 6 km (centroid). It categorized as a shallow earthquake. Field observation indicated that the building orientated to the east. It can be related to the southwest of dip direction which has 152 degrees of slip. As conclusion, the Pressure (P) and Tension (T) axis described dominant compression is happen from the south which is caused by pressure of the Indo-Australian plate.

58 GEOSCIENCES↗
DOE OSTI2026

Magnus method for electronic structure calculations at extreme conditions

We present the application of Magnus based methods to the solution of first order coupled ordinary differential equations in High Energy Density (HED) physics applications. Our focus is on the application to quantum mechanical methods, specifically on the solution of the radial Dirac equation for real and complex energies. HED applications require accurate solutions across a wide range of spatial and energy domains, including regimes where the solutions exhibit pronounced oscillatory behavior. Such cases pose significant computational challenges. We demonstrate that Magnus-based integrators can efficiently and accurately address these challenges. We discuss the implementation of the Magnus method for the solution of the radial Dirac equation, including practical considerations such as the evaluation of matrix exponentials, numerical integration, error estimation, and adaptive step size control. We also discuss the application of these methods to complex energy Green’s function techniques and the efficient approximation of integrals of the solutions relevant to HED electronic structure calculations. Here, we demonstrate the accuracy and robustness of the resulting method in applications to the free-particle case, for which analytic solutions are available for comparison, as well as the challenging case of gold at HED conditions.

general physics↗
DOE OSTI2022

Electron scattering on A = 3 nuclei from quantum Monte Carlo based approaches

We perform first-principle calculations of electron-nucleus scattering on 3 He and 3 H using the Green's function Monte Carlo method and two approaches based on the factorization of the final hadronic state: the spectral-function formalism and the short-time approximation. These three methods are benchmarked among each other and compared to the experimental data for the longitudinal and transverse electromagnetic response functions of 3 He, and the inclusive cross sections of both 3 He and 3 H. Since these three approaches are based on the same description of nuclear dynamics of the initial target state, comparing their results enables a precise quantification of the uncertainties inherent to factorization schemes. At sufficiently large values of the momentum transfer, we find an excellent agreement of the Green's function Monte Carlo calculation with experimental data and with both the spectral-function formalism and the short-time approximation. Here, we also analyze the relevance of relativistic effects, whose inclusion becomes crucial to explain data at high momentum and energy transfer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Electron scattering on ${\mathbf{A=3}}$ nuclei from quantum Monte Carlo based approaches

We perform first-principle calculations of electron-nucleus scattering on $^3$He and $^3$H using the Green's function Monte Carlo method and two approaches based on the factorization of the final hadronic state: the spectral-function formalism and the short-time approximation. These three methods are benchmarked among each other and compared to the experimental data for the longitudinal and transverse electromagnetic response functions of $^3$He, and the inclusive cross sections of both $^3$He and $^3$H. Since these three approaches are based on the same description of nuclear dynamics of the initial target state, comparing their results enables a precise quantification of the uncertainties inherent to factorization schemes. At sufficiently large values of the momentum transfer, we find an excellent agreement of the Green's function Monte Carlo calculation with experimental data and with both the spectral-function formalism and the short-time approximation. We also analyze the relevance of relativistic effects, whose inclusion becomes crucial to explain data at high momentum and energy transfer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Quantum Monte Carlo Method in the Steady State

We present a numerically exact steady-state inchworm Monte Carlo method for nonequilibrium quantum impurity models. Rather than propagating an initial state to long times, the method is directly formulated in the steady state. This eliminates any need to traverse the transient dynamics and grants access to a much larger range of parameter regimes at vastly reduced computational costs. We benchmark the method on equilibrium Green’s functions of quantum dots in the noninteracting limit and in the unitary limit of the Kondo regime. We then consider correlated materials described with dynamical mean field theory and driven away from equilibrium by a bias voltage. We show that the response of a correlated material to a bias voltage differs qualitatively from the splitting of the Kondo resonance observed in bias-driven quantum dots.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗