Related papers: CASE21: Uniting Non-Empirical and Semi-Empirical D…
This paper presents a robust and efficient very high-order scheme for compressible flow simulation, addressing critical limitations of existing high-order methods. The proposed scheme combines the compact gas-kinetic scheme (CGKS) with an…
We propose a method for finding a cumulative distribution function (cdf) that minimizes the distance to a given cdf, while belonging to an ambiguity set constructed relative to another cdf and, possibly, incorporating soft information. Our…
The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…
We present an explicit method for simulating stochastic differential equations (SDEs) that have variable diffusion coefficients and satisfy the detailed balance condition with respect to a known equilibrium density. In Tupper and Yang…
We present a general-purpose data compression algorithm, Regularized L21 Semi-NonNegative Matrix Factorization (L21 SNF). L21 SNF provides robust, parts-based compression applicable to mixed-sign data for which high fidelity, individualdata…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
Balanced steady-state free precession (bSSFP) imaging enables high scan efficiency in MRI, but differs from conventional sequences in terms of elevated sensitivity to main field inhomogeneity and nonstandard T2/T1-weighted tissue contrast.…
This paper proposes a computational framework for the design optimization of stable structures under large deformations by incorporating nonlinear buckling constraints. A novel strategy for suppressing spurious buckling modes related to…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
Isogeometric Analysis generalizes classical finite element analysis and intends to integrate it with the field of Computer-Aided Design. A central problem in achieving this objective is the reconstruction of analysis-suitable models from…
Invariant-based models for incompressible isotropic hyperelasticity are typically formulated as functions of the first and second invariants, $W = W(\bar{I}_1, \bar{I}_2)$. A widely used class of models employs separable representations of…
A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…
Penalized B-splines are routinely used in additive models to describe smooth changes in a response with quantitative covariates. It is typically done through the conditional mean in the exponential family using generalized additive models…
With the increasing need for handling large state and action spaces, general function approximation has become a key technique in reinforcement learning (RL). In this paper, we propose a general framework that unifies model-based and…
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
The problem of reconstructing continuous functions over time is important for problems such as reconstructing moving scenes, and interpolating between time steps. Previous approaches that use deep-learning rely on regularization to ensure…
This paper introduces a novel meshfree methodology based on Radial Basis Function-Finite Difference (RBF-FD) approximations for the numerical solution of partial differential equations (PDEs) on surfaces of codimension 1 embedded in…
This work proposes a hybrid modeling framework based on recurrent neural networks (RNNs) and the finite element (FE) method to approximate model discrepancies in time dependent, multi-fidelity problems, and use the trained hybrid models to…
Conditional density estimation (CDE) - recovering the full conditional distribution of a response given tabular covariates - is essential in settings with heteroscedasticity, multimodality, or asymmetric uncertainty. Recent tabular…