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Results for “derivative discontinuity”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Confirmation of the PPLB Derivative Discontinuity: Exact Chemical Potential at Finite Temperatures of a Model System

The landmark 1982 paper of Perdew, Parr, Levy, and Balduz (often called PPLB) laid the foundation for our modern understanding of the role of the derivative discontinuity in density functional theory, which drives much development to account for its effects. A simple model for the chemical potential at vanishing temperature played a crucial role in their argument. We investigate the validity of this model in the simplest non-trivial system to which it can be applied and which can be easily solved exactly, the Hubbard dimer. We find exact agreement in the crucial zero-temperature limit, and show the model remains accurate for a significant range of temperatures. We identify how this range depends on the strength of correlations. We extend the model to approximate free energies accounting for the derivative discontinuity, a feature missing in standard semilocal approximations. Here, we provide a correction to this approximation to yield even more accurate free energies. We discuss the relevance of these results for warm dense matter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Numerical studies of the thermal design sensitivity calculation for a reaction-diffusion system with discontinuous derivatives

The aim of this study is to find a reliable numerical algorithm to calculate thermal design sensitivities of a transient problem with discontinuous derivatives. The thermal system of interest is a transient heat conduction problem related to the curing process of a composite laminate. A logical function which can smoothly approximate the discontinuity is introduced to modify the system equation. Two commonly used methods, the adjoint variable method and the direct differentiation method, are then applied to find the design derivatives of the modified system. The comparisons of numerical results obtained by these two methods demonstrate that the direct differentiation method is a better choice to be used in calculating thermal design sensitivity.

Hou, Jean W.↗
DOE OSTI2024

Exploiting a derivative discontinuity estimate for accurate G0W0 ionization potentials and electron affinities

Abstract The GW approximation has become an important tool for predicting charged excitations of isolated molecules and condensed systems. Its popularity can be attributed to many factors, including a favorable scaling and relatively good accuracy. In practical applications, the GW is often performed as a one-shot perturbation known as G 0 W 0 . Unfortunately, G 0 W 0 suffers from a strong starting point dependence and is often not as accurate as one would need. Self-consistent GW methodologies alleviate these problems but come with a marked increase in computational cost. In this manuscript, we propose the use of an estimate of the exchange-correlation derivative discontinuity to provide a remarkably good starting point for G 0 W 0 calculations, yielding ionization potentials and electron affinities with eigenvalue self-consistent GW quality at no additional cost. We assess the quality of the resulting methodology with the GW 100 benchmark set and compare its advantages over other similar methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Right band gaps for the right reason at low computational cost with a meta-GGA

In density functional theory, traditional explicit density functionals such as the local density approximation and generalized gradient approximations cannot accurately predict the band gap of solids for a fundamental reason: They lack the exchange-correlation derivative discontinuity. By comparing Kohn-Sham and generalized Kohn-Sham calculations, we here show that the nonempirical meta-generalized-gradient-approximation (meta-GGA) TASK from Aschebrock and Kümmel [Phys. Rev. Res. 1, 033082 (2019)] predicts the right gaps for the right reason, i.e., as a combination of a proper Kohn-Sham gap and a substantial derivative discontinuity contribution. For many materials from small-gap semiconductors to large-gap insulators, the proper band gap is thus obtained. Here we further study a group of metal-halide perovskites for which the band gap is notoriously hard to predict. For these materials, TASK yields band gaps very similar to the nonlocal screened hybrid Heyd-Scuseria-Ernzerhof functional, yet at a fraction of the hybrid functional’s computational cost. We discuss the influence of correlation functionals, and open questions in the comparison of calculated band gaps with experimental ones.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Density functional theory of material design: fundamentals and applications—II

Abstract This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and basics of density functional theory. In DFT-II, we focus on fundamentals of DFT and their implications for the betterment of the theory. We start our presentation with the exact DFT results followed by the concept of exchange-correlation (xc) or Fermi-Coulomb hole and its relationship with xc energy functional. We also provide the exact conditions for the xc-hole, xc-energy and xc-potential along with their physical interpretation. Next, we describe the extension of DFT for non-integer number of electrons, the piecewise linearity of total energy and discontinuity of chemical potential at integer particle numbers, and derivative discontinuity of the xc potential, which has consequences on fundamental gap of solids. After that, we present how one obtains more accurate xc energy functionals by going beyond the LDA. We discuss the gradient expansion approximation (GEA), generalized gradient approximation (GGA), and hybrid functional approaches to designing better xc energy functionals that give accurate total energies. However, these functionals fail to predict properties like the ionization potential and the band gap. Thus, we next describe different methods of modelling these potentials and results of their application for calculation of the band gaps of different solids to highlight accuracy of different xc potentials. Finally, we conclude with a glimpse on orbital-free density functional theory and the machine learning approach.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Crack problems for bonded nonhomogeneous materials under antiplane shear loading

The singular nature of the crack tip stress field in a nonhomogeneous medium with a shear modulus with a discontinuous derivative was investigated. The simplest possible loading and geometry, the antiplane shear loading of two bonded half spaces in which the crack is perpendicular to the interface is considered. It is shown that the square root singularity of the crack tip stress field is unaffected by the discontinuity in the derivative of the shear modulus. The problem is solved for a finite crack and results for the stress intensity factors are presented.

Erdogan, F.↗
NASA NTRS1985

Crack problems for bonded nonhomogeneous materials under antiplane shear loading

The singular nature of the crack tip stress field in a nonhomogeneous medium having a shear modulus with a discontinuous derivative was investigated. The problem is considered for the simplest possible loading and geometry, namely the antiplane shear loading of two bonded half spaces in which the crack is perpendicular to the interface. It is shown that the square-root singularity of the crack tip stress field is unaffected by the discontinuity in the derivative of the shear modulus. The problem is solved for a finite crack and extensive results are given for the stress intensity factors.

Erdogan, F.↗
NASA NTRS1985

The crack problem for bonded nonhomogeneous materials under antiplane shear loading

The singular nature of the crack tip stress field in a nonhomogeneous medium having a shear modulus with a discontinuous derivative was investigated. The problem is considered for the simplest possible loading and geometry, namely the antiplane shear loading of two bonded half spaces in which the crack is perpendicular to the interface. It is shown that the square-root singularity of the crack tip stress field is unaffected by the discontinuity in the derivative of the shear modulus. The problem is solved for a finite crack and extensive results are given for the stress intensity factors.

Erdogan, F.↗
NASA NTRS1997

A Smoothed Boundary Condition for Reducing Nonphysical Field Effects

In this paper, we examine the problem associated with abruptly mixing boundary conditions in the context of a two-dimensional semiconductor device simulator. Explicitly, this paper addresses the transition between an ohmic-type Dirichlet condition and a passivated Neumann boundary. In the traditional setting, the details or the transition between the two boundary types are not addressed and an abrupt transition is assumed. Subsequently, the calculated observables (most notably the potential) exhibit discontinuous derivatives near the surface at the point where the boundary type switches. This paper proposes an alternative condition which models the progression between the two boundary types through the use of a finite length, smoothed boundary whereby the numerical discontinuities are eliminated. The physical and mathematical basis for this smoothed boundary condition is discussed and examples of the technique's implementation given. It is found that the proposed boundary condition is numerically efficient and can be implemented in pre-existing device simulators with relative ease.

Smith, Arlynn W.↗
NASA NTRS1975

Determination of discontinuities in the derivative of a piecewise-smooth function on the basis of the results of measurements

A piecewise-smooth function with discontinuity in the first derivative on a given interval is considered. The values of the function are measured at a sequence of points in the interval and a random error is included in the measurements. A method is proposed to estimate the position of the discontinuity in the derivative. Regression lines are associated with each measurement point and account for k - 1 points preceding or following the point. The estimate for the position of the discontinuity is the measurement point with the largest angle between the regression lines. The error in the estimate is analyzed and the results are verified.

Gurin, L. S.↗
DOE OSTI2022

Characterizing Tradeoffs in Memory, Accuracy, and Speed for Chemistry Tabulation Techniques

Chemistry tabulation is a common approach in practical simulations of turbulent combustion at engineering scales. Linear interpolants have traditionally been used for accessing precomputed multidimensional tables but suffer from large memory requirements and discontinuous derivatives. Higher-degree interpolants address some of these restrictions but are similarly limited to relatively low-dimensional tabulation. Artificial neural networks (ANNs) can be used to overcome these limitations but cannot guarantee the same accuracy as interpolants and introduce challenges in reproducibility and reliable training. These challenges are enhanced as the physics complexity to be represented within the tabulation increases. Here, we assess the efficiency, accuracy, and memory requirements of Lagrange polynomials, tensor product B-splines, and ANNs as tabulation strategies. We analyze results in the context of nonadiabatic flamelet modeling where higher dimension counts are necessary. While ANNs do not require structuring of data, providing benefits for complex physics representation, interpolation approaches often rely on some structuring of the table. Interpolation using structured table inputs that are not directly related to the variables transported in a simulation can incur additional query costs. This is demonstrated in the present implementation of heat losses. We show that ANNs, despite being difficult to train and reproduce, can be advantageous for high-dimensional, unstructured datasets relevant to nonadiabatic flamelet models. Furthermore we demonstrate that Lagrange polynomials show significant speedup for similar accuracy compared to B-splines.

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

Unexpected Scaling of Peak Acceleration for a Yielding Mass-Spring System Subjected to a Triangular Base Acceleration Pulse

The use of bounding scenarios is a common practice that greatly simplifies the design and qualification of structures. However, this approach implicitly assumes that the quantities of interest increase monotonically with the input to the structure, which is not necessarily true for nonlinear structures. This paper surveys the literature for observations of nonmonotonic behavior of nonlinear systems and finds such observations in both the earthquake engineering and applied mechanics literature. Numerical simulations of a single degree-of-freedom mass-spring system with an elastic–plastic spring subjected to a triangular base acceleration pulse are then presented, and it is shown that the relative acceleration of this system scales nonmonotonically with the input magnitude in some cases. The equation of motion for this system is solved symbolically and an approximate expression for the relative acceleration is developed, which qualitatively agrees with the nonmonotonic behavior seen in the numerical results. The nonmonotonicity is investigated and found to be a result of dynamics excited by the discontinuous derivative of the base acceleration pulse, the magnitude of which scales nonmonotonically with the input magnitude due to the fact that the first yield of the spring occurs earlier as the input magnitude is increased. The relevance of this finding within the context of defining bounding scenarios is discussed, and it is recommended that modeling be used to perform a survey of the full range of possible inputs prior to defining bounding scenarios.

42 ENGINEERING↗
DOE OSTI2020

Numerical integrators for Lagrangian oceanography

Abstract. A common task in Lagrangian oceanography is to calculate a large number of drifter trajectories from a velocity field precalculated with an ocean model. Mathematically, this is simply numerical integration of an ordinary differential equation (ODE), for which a wide range of different methods exist. However, the discrete nature of the modelled ocean currents requires interpolation of the velocity field in both space and time, and the choice of interpolation scheme has implications for the accuracy and efficiency of the different numerical ODE methods. We investigate trajectory calculation in modelled ocean currents with 800 m, 4 km, and 20 km horizontal resolution, in combination with linear, cubic and quintic spline interpolation. We use fixed-step Runge–Kutta integrators of orders 1–4, as well as three variable-step Runge–Kutta methods (Bogacki–Shampine 3(2), Dormand–Prince 5(4) and 8(7)). Additionally, we design and test modified special-purpose variants of the three variable-step integrators, which are better able to handle discontinuous derivatives in an interpolated velocity field. Our results show that the optimal choice of ODE integrator depends on the resolution of the ocean model, the degree of interpolation, and the desired accuracy. For cubic interpolation, the commonly used Dormand–Prince 5(4) is rarely the most efficient choice. We find that in many cases, our special-purpose integrators can improve accuracy by many orders of magnitude over their standard counterparts, with no increase in computational effort. Equivalently, the special-purpose integrators can provide the same accuracy as standard methods at a reduced computational cost. The best results are seen for coarser resolutions (4 and 20 km), thus the special-purpose integrators are particularly advantageous for research using regional to global ocean models to compute large numbers of trajectories. Our results are also applicable to trajectory computations on data from atmospheric models.

58 GEOSCIENCES↗
NASA NTRS1988

Interface crack in a nonhomogeneous elastic medium

The linear elasticity problem for an interface crack between two bonded half planes is reconsidered. It is assumed that one of the half planes is homogeneous and the second is nonhomogeneous in such a way that the elastic properties are continuous throughout the plane and have discontinuous derivatives along the interface. The problem is formulated in terms of a system of integral equations and the asymptotic behavior of the stress state near the crack tip is determined. The results lead to the conclusion that the singular behavior of stresses in the nonhomogeneous medium is identical to that in a homogeneous material provided the spacial distribution of material properties is continuous near and at the crack tip. The problem is solved for various values of the nonhomogeneity parameter and for four different sets of crack surface tractions, and the corresponding stress intensity factors are tabulated.

Delale, F.↗
NASA NTRS1988

The crack problem in bonded nonhomogeneous materials

The plane elasticity problem for two bonded half planes containing a crack perpendicular to the interface was considered. The effect of very steep variations in the material properties near the diffusion plane on the singular behavior of the stresses and stress intensity factors were studied. The two materials were thus, assumed to have the shear moduli mu(o) and mu(o) exp (Beta x), x=0 being the diffusion plane. Of particular interest was the examination of the nature of stress singularity near a crack tip terminating at the interface where the shear modulus has a discontinuous derivative. The results show that, unlike the crack problem in piecewise homogeneous materials for which the singularity is of the form r/alpha, 0 less than alpha less than 1, in this problem the stresses have a standard square-root singularity regardless of the location of the crack tip. The nonhomogeneity constant Beta has, however, considerable influence on the stress intensity factors.

Erdogan, Fazil↗
NASA NTRS1988

The mode 3 crack problem in bonded materials with a nonhomogeneous interfacial zone

The mode 3 crack problem for two bonded homogeneous half planes was considered. The interfacial zone was modelled by a nonhomogeneous strip in such a way that the shear modulus is a continuous function throughout the composite medium and has discontinuous derivatives along the boundaries of the interfacial zone. The problem was formulated for cracks perpendicular to the nominal interface and was solved for various crack locations in and around the interfacial region. The asymptotic stress field near the tip of a crack terminating at an interface was examined and it was shown that, unlike the corresponding stress field in piecewise homogeneous materials, in this case the stresses have the standard square root singularity and their angular variation was identical to that of a crack in a homogeneous medium. With application to the subcritical crack growth process in mind, the results given include mostly the stress intensity factors for some typical crack geometries and various material combinations.

Erdogan, Fazil↗
NASA NTRS1991

The crack problem in bonded nonhomogeneous materials

The plane elasticity problem for two bonded half planes containing a crack perpendicular to the interface was considered. The effect of very steep variations in the material properties near the diffusion plane on the singular behavior of the stresses and stress intensity factors were studied. The two materials were thus, assumed to have the shear moduli mu(o) and mu(o) exp (Beta x), x=0 being the diffusion plane. Of particular interest was the examination of the nature of stress singularity near a crack tip termination at the interface where the shear modulus has a discontinuous derivative. The results show that, unlike the crack problem in piecewise homogeneous materials for which the singularity is of the form r/alpha, 0 less than alpha less than 1, in this problem the stresses have a standard square-root singularity regardless of the location of the crack tip. The nonhomogeneity constant Beta has, however, considerable influence on the stress intensity factors.

Erdogan, F.↗
NASA NTRS1991

The mode III crack problem in bonded materials with a nonhomogeneous interfacial zone

The mode 3 crack problem for two bonded homogeneous half planes was considered. The interfacial zone was modelled by a nonhomogeneous strip in such a way that the shear modulus is a continuous function throughout the composite medium and has discontinuous derivatives along the boundaries of the interfacial zone. The problem was formulated for cracks perpendicular to the nominal interface and was solved for various crack locations in and around the interfacial region. The asymptotic stress field near the tip of a crack terminating at an interface was examined and it was shown that, unlike the corresponding stress field in piecewise homogeneous materials, in this case the stresses have the standard square root singularity and their angular variation was identical to that of a crack in a homogeneous medium. With application to the subcritical crack growth process in mind, the results given include mostly the stress intensity factors for some typical crack geometries and various material combinations.

Erdogan, F.↗