Quantifying Uncertainty in E3SM via Functional Tensor Network Approximations.
Abstract not provided.
Safta, Cosmin↗
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Adaptive Radial Basis Function Methods for Approximation of Data on Manifolds
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Actor, Jonas [Sandia National Laboratories (SNL-NM↗
Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble
We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient approximation (GGA) functional approximation and carry out systematic comparisons with the results obtained from the GGA-level Perdew-Burke-Ernzerhof (PBE) functional and Tkatchenko-Scheffler van der Waals (vdW) dispersion correction inclusive PBE functional. We analyze various properties of liquid water including radial distribution functions, oxygen-oxygen-oxygen triplet angular distribution, tetrahedrality, hydrogen bonds, diffusion coefficients, ring statistics, density of states, band gaps, and dipole moments. We find that the SCAN functional is generally more accurate than the other two functionals for liquid water by not only capturing the intermediate-range vdW interactions but also mitigating the overly strong hydrogen bonds prescribed in PBE simulations. We also compare the results of SCAN-based AIMD simulations in the canonical and isothermal-isobaric ensembles. Our results suggest that SCAN provides a reliable description for most structural, electronic, and dynamical properties in liquid water.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method
Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn–Sham eigenvalues are not electron removal energies except for the highest occupied orbital. The eigenvalues of the highest occupied molecular orbitals often underestimate the electron removal or ionization energies due to the self-interaction (SI) errors in approximate density functionals. Here, we adapt and implement the density-consistent effective potential method of Kohut, Ryabinkin, and Staroverov (2014) to obtain SI-corrected local effective potentials from the SI-corrected Fermi–Löwdin orbitals and density in the Fermi–Löwdin orbital self-interaction correction scheme. The implementation is used to obtain the density of states (photoelectron spectra) and HOMO–LUMO gaps for a set of molecules and polyacenes. Good agreement with experimental values is obtained compared to a range of SI uncorrected density functional approximations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
First-principles wave-vector- and frequency-dependent exchange-correlation kernel for jellium at all densities
Here we propose a spatially and temporally nonlocal exchange correlation (XC) kernel for the spin-unpolarized fluid phase of ground-state jellium for use in time-dependent density functional and linear response calculations. The kernel is constructed to satisfy known properties of the exact XC kernel to accurately describe the correlation energies of bulk jellium and to satisfy frequency-moment sum rules at a wide range of bulk jellium densities, including those low densities that display strong correlation and symmetry breaking. These effects are easier to understand in the simple jellium model than in real systems. All exact constraints satisfied by the recent MCP07 kernel are maintained in the revised MCP07 (rMCP07) kernel, while others are added. The revision $f^{rMCP07}_{XC}$ (q, ω) differs from MCP07 only for nonzero frequencies ω. Only at densities much lower than those of real bulk metals is the frequency dependence of the kernel important for the correlation energy of jellium. As the wave vector q tends to zero, the kernel has a -4$πα(ω)/q^2$ divergence whose frequency-dependent ultranonlocality coefficient $α(ω)$ vanishes in jellium, and is predicted by rMCP07 to be extremely small for the real metals Al and Na.
36 MATERIALS SCIENCE↗
Enhancing the efficiency of density functionals with an improved iso-orbital indicator
The accuracy and efficiency of a density functional is dependent on the basic ingredients it uses and how the ingredients are built into the functional as a whole. An iso-orbital indicator based on the electron density, its gradients, and the kinetic energy density, has proven an essential dimensionless variable that allows density functionals to recognise and correctly treat various types of chemical bonding, both strong and weak. Density functionals constructed around the iso-orbital indicator usually require dense real-space grids for numerical implementation that deteriorate computational efficiency, with poor grid convergence compromising the improved accuracy. Here, a novel iso-orbital indicator is proposed based on the same ingredients that retains the capability to identify the same chemical bonds while significantly relieving the requirement of dense grids. Furthermore, the novel iso-orbital indicator gives an improved recognition for tail regions of electron densities and is divergence-free for the exchange-correlation potential. The novel iso-orbital indicator is therefore expected to be the prime choice for further density functional development.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Tuned and screened range-separated hybrid density functional theory for describing electronic and optical properties of defective gallium nitride
We apply a hybrid density functional theory approach, based on a tuned and screened range-separated hybrid (SRSH) exchange-correlation functional, to describe the optoelectronic properties of defective gallium nitride (GaN). SRSH and time-dependent SRSH (TDSRSH) are tuned to produce accurate energetics for the pristine material and applied to the study of a series of point defects in bulk GaN, a blue light-emitting material that degrades in the presence of defects. We first establish the accuracy of the method by comparing the predicted quasiparticle gap and low-energy excitation spectra of (TD)SRSH and many-body perturbation theory for both pristine GaN and GaN containing a single nitrogen vacancy. Aided by the reduced computational cost of (TD)SRSH, we then report on three additional technologically relevant point defects and defect complexes in GaN: the gallium vacancy, the carbon interstitial, and the carbon-silicon complex. We compute the low-energy optical absorption spectra for these defects and show the presence of defect-centered transitions. Furthermore, by estimating the Stokes shift, we predict, in agreement with previous studies, that the carbon substitutional defect is a candidate for the detrimental yellow luminescence in GaN. Furthermore, this study indicates that TDSRSH is a promising and computationally feasible approach for quantitatively accurate, first-principles modeling of defective semiconductors.
36 MATERIALS SCIENCE↗
Asymptotic Behavior of Memristive Circuits
The interest in memristors has risen due to their possible application both as memory units and as computational devices in combination with CMOS. This is in part due to their nonlinear dynamics, and a strong dependence on the circuit topology. We provide evidence that also purely memristive circuits can be employed for computational purposes. In the present paper we show that a polynomial Lyapunov function in the memory parameters exists for the case of DC controlled memristors. Such a Lyapunov function can be asymptotically approximated with binary variables, and mapped to quadratic combinatorial optimization problems. This also shows a direct parallel between memristive circuits and the Hopfield-Little model. In the case of Erdos-Renyi random circuits, we show numerically that the distribution of the matrix elements of the projectors can be roughly approximated with a Gaussian distribution, and that it scales with the inverse square root of the number of elements. This provides an approximated but direct connection with the physics of disordered system and, in particular, of mean field spin glasses. Using this and the fact that the interaction is controlled by a projector operator on the loop space of the circuit. We estimate the number of stationary points of the approximate Lyapunov function and provide a scaling formula as an upper bound in terms of the circuit topology only.
97 MATHEMATICS AND COMPUTING↗
The journey from forensic to predictive materials science using density functional theory
Approximate methods for electronic structure, implemented in sophisticated computer codes and married to ever-more powerful computing platforms, have become invaluable in chemistry and materials science. The maturing and consolidation of quantum chemistry codes since the 1980s, based upon explicitly correlated electronic wave functions, has made them a staple of modern molecular chemistry. Here, the impact of first principles electronic structure in physics and materials science had lagged owing to the extra formal and computational demands of bulk calculations.
36 MATERIALS SCIENCE↗
Stretched or noded orbital densities and self-interaction correction in density functional theory
Semilocal approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less familiar but closely related noded ones. The Perdew-Zunger (PZ) self-interaction correction (SIC) to a semilocal approximation makes that approximation exact for all one-electron ground- or excited-state densities and accurate for stretched bonds. When the minimization of the PZ total energy is made over real localized orbitals, the orbital densities can be noded, leading to energy errors in many-electron systems. Minimization over complex localized orbitals yields nodeless orbital densities, which reduce but typically do not eliminate the SIC errors of atomization energies. Other errors of PZ SIC remain, attributable to the loss of the exact constraints and appropriate norms that the semilocal approximations satisfy, suggesting the need for a generalized SIC. These conclusions are supported by calculations for one-electron densities and for many-electron molecules. While PZ SIC raises and improves the energy barriers of standard generalized gradient approximations (GGAs) and meta-GGAs, it reduces and often worsens the atomization energies of molecules. Thus, PZ SIC raises the energy more as the nodality of the valence localized orbitals increases from atoms to molecules to transition states. PZ SIC is applied here, in particular, to the strongly constrained and appropriately normed (SCAN) meta-GGA, for which the correlation part is already self-interaction-free. This property makes SCAN a natural first candidate for a generalized SIC.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Reduced-Order Models of Static Power Grids based on Spectral Clustering
For large-scale interconnected power systems that cover large geographical areas, certain electrical studies are required so that appropriate decisions ensure system reliability and low cost. For such studies, it is often neither practical nor necessary to model in detail the entire power system, which is increasingly complex due to a more diverse range of grid assets to choose from in both short and long-term planning. The goal of this paper is to present a methodology to reduce the order of large-scale power networks based on spectral graph theory given that current methods for static network reduction are not scalable. A brief analysis of some spectral clustering properties to determine which graph Laplacian matrix should be used and why is included. The analysis shows that the utilization of the normalized graph Laplacian is more advantageous for clustering purposes. Techniques are proposed to approximate cost functions for the aggregated generators. This is done via linear regression. The reduced-order model obtained with the proposed methodology has an accuracy above 94% and solves the scalability issue commonly present in other reduction methods. If the utilization of the reduced-order model is either constrained to load levels above mid-peak demand, or cost functions of aggregated units are approximated via a piecewise quadratic approach, then the error distribution is in the order of 10^-3. .
Baquedano-Aguilar, Mario D.↗
Band and Impurity States in Dimond with the (MV){sup –} (M = Si, Ge, Sn) Centers Based on ab Initio Calculations
Ab initio calculations were used to determine the structure, electronic zone dispersion, partial (atomic and orbital) densities of states, and levels of impurity–vacancy cluster (MV){sup –} (M = Si, Ge, Sn) in diamond. Wavefunctions were determined in the density functional theory approximation using hybrid exchange-correlation functional, localized basis set of Gaussians, and a supercell consisting of 192 atoms. Results are compared with data on undoped diamond and with experimental results. The dependence of the direct and indirect energy gap on the cluster type is discussed. Calculations are carried out taking into account the spin–orbit interaction to identify impurity levels in the valence band. The effect of electron–electron interaction on the position of impurity levels is discussed. The dominant contribution of the d orbitals to the density of states at the impurity level in all clusters is detected.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Performance improvements of the windowed multipole formalism using a rational fraction approximation of the Faddeeva function
The windowed multipole (WMP) formalism was introduced as a way to calculate Doppler broadened cross sections on the fly during Monte Carlo simulations. While more arithmetic is needed compared to point-wise cross section look-ups, performance remained competitive from the large memory reductions and sequential data access. The single most expensive function call in a depleted fuel assembly problem using WMP comes from the evaluation of the Faddeeva function, which previously relied on a highly accurate, highly-branching algorithm. This paper explores the use of rational fraction approximations tailored to the domain interest of reactor physics applications and the development of lower accuracy approximations sufficient for our application. The rational approximations were implemented and tested in OpenMC on an infinite medium problem to stress the cross section calculation routine and a PWR assembly problem. In both cases, the rational approximation nearly eliminated the ∼ 20% penalty previously observed when comparing to point-wise libraries. (authors)
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Adaptive Sparse Grid Construction in a Context of Local Anisotropy and Multiple Hierarchical Parents
We consider general strategy for hierarchical multidimensional interpolation based on sparse grids, where the interpolation nodes and locally supported basis functions are constructed from tensors of a one dimensional hierarchical rule. We consider four different hierarchies that are tailored towards general functions, high or low order polynomial approximation, or functions that satisfy homogeneous boundary conditions. The main advantage of the locally supported basis is the ability to choose a set of functions based on the observed behavior of the target function. We present an alternative to the classical surplus refinement techniques, where we exploit local anisotropy and refine using functions with not strictly decreasing support. The more flexible refinement strategy improves stability and reduces the total number of expensive simulations, resulting in significant computational saving. We demonstrate the advantages of the different hierarchies and refinement techniques by application to series of simple functions as well as a system of ordinary differential equations given by the Kermack-McKendrick SIR model.
Stoyanov, Miroslav K.↗
Regression-based reduced-order models to predict transient thermal output for enhanced geothermal systems
Reduced-order modeling is a promising approach, as many phenomena can be described by a few parameters/mechanisms. An advantage and attractive aspect of a reduced-order model is that it is computational inexpensive to evaluate when compared to running a high-fidelity numerical simulation. A reduced-order model takes couple of seconds to run on a laptop while a high-fidelity simulation may take couple of hours to run on a high-performance computing cluster. The goal of this paper is to assess the utility of regression-based reduced-order models (ROMs) developed from high-fidelity numerical simulations for predicting transient thermal power output for an enhanced geothermal reservoir while explicitly accounting for uncertainties in the subsurface system and site-specific details. Numerical simulations are performed based on equally spaced values in the specified range of model parameters. Key sensitive parameters are then identified from these simulations, which are fracture zone permeability, well/skin factor, bottom hole pressure, and injection flow rate. We found the fracture zone permeability to be the most sensitive parameter. The fracture zone permeability along with time, are used to build regression-based ROMs for the thermal power output. The ROMs are trained and validated using detailed physics-based numerical simulations. Finally, predictions from the ROMs are then compared with field data. We propose three different ROMs with different levels of model parsimony, each describing key and essential features of the power production curves. The coefficients in the proposed regression-based ROMs are developed by minimizing a non-linear least-squares misfit function using the Levenberg–Marquardt algorithm. The misfit function is based on the difference between numerical simulation data and reduced-order model. ROM-1 is constructed based on polynomials up to fourth order. ROM-1 is able to accurately reproduce the power output of numerical simulations for low values of permeabilities and certain features of the field-scale data. ROM-2 is a model with more analytical functions consisting of polynomials up to order eight, exponential functions and smooth approximations of Heaviside functions, and accurately describes the field-data. At higher permeabilities, ROM-2 reproduces numerical results better than ROM-1, however, there is a considerable deviation from numerical results at low fracture zone permeabilities. ROM-3 consists of polynomials up to order ten, and is developed by taking the best aspects of ROM-1 and ROM-2. ROM-1 is relatively parsimonious than ROM-2 and ROM-3, while ROM-2 overfits the data. ROM-3 on the other hand, provides a middle ground for model parsimony. Based on R 2 -values for training, validation, and prediction data sets we found that ROM-3 is better model than ROM-2 and ROM-1. For predicting thermal drawdown in EGS applications, where high fracture zone permeabilities (typically greater than 10 –15 m 2 ) are desired, ROM-2 and ROM-3 outperform ROM-1. As per computational time, all the ROMs are 10 4 times faster when compared to running a high-fidelity numerical simulation. In conclusion, this makes the proposed regression-based ROMs attractive for real-time EGS applications because they are fast and provide reasonably good predictions for thermal power output.
58 GEOSCIENCES↗
A fast approximation to supershell partition functions
A formula for supershell partition functions, which play a major role in the Super Transition Array approach to radiative-opacity calculations, is derived as a functional of the distribution of energies within the supershell. It consists in an alternative expansion for an arbitrary number of electrons or holes which also allows for quick approximate evaluations with truncated number of terms in the expansion.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of approximations is to recover the correct non-relativistic large-Z expansions for the corresponding energies of neutral atoms with atomic number Z and electron number N = Z, which are correct to leading order (–0.221 Z 5/3 and –0.021 Z ln Z respectively) even in the lowest-rung or local density approximation. We find that hydrogenic densities lead to E x (N,Z) ≈ –0.354 N 2/3 Z (as known before only for Z >> N >> 1) and E c ≈ –0.02 N ln N . These asymptotic estimates are most correct for atomic ions with large N and Z >> N, but we find that they are qualitatively and semi- quantitatively correct even for small N and for N ≈ Z. The large-N asymptotic behavior of the energy is pre-figured in small-N atoms and atomic ions, supporting the argument that widely-predictive approximate density functionals should be designed to recover the correct asymptotics. Here, it is shown that the exact Kohn-Sham correlation energy, when calculated from the pure ground-state wavefunction, should have no contribution proportional to Z in the Z → ∞ limit for any fixed N.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗