Related papers: Comparison of regularized SCAN functional with SCA…
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…
Density functional theory is a standard model for condensed matter theory and computational material science. The accuracy of density functional theory is limited by accuracy of the employed approximation to the exchange-correlation…
Single-Image Super-Resolution (SISR) aims to reconstruct a High-Resolution (HR) image from a Low-Resolution (LR) observation, a fundamentally ill-posed problem where high-frequency details are severely degraded at large upscaling factors.…
Accurate prediction of spin-state energy difference is crucial for understanding the spin crossover (SCO) phenomena and is very challenging for the density functional approximations, especially for the local and semi-local approximations,…
Image super-resolution (SR) is a fast-moving field with novel architectures attracting the spotlight. However, most SR models were optimized with dated training strategies. In this work, we revisit the popular RCAN model and examine the…
Over-parameterized deep models usually over-fit to a given training distribution, which makes them sensitive to small changes and out-of-distribution samples at inference time, leading to low generalization performance. To this end, several…
The recent development of the accurate and efficient semilocal density functionals on the third rung of Jacob's ladder of density functional theory such as the revised regularized strongly constrained and appropriately normed (r2SCAN)…
Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed, orbital-by-orbital analysis of these corrections for…
Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism.…
A procedure for removing explicit orbital dependence from meta-generalized-gradient approximation (mGGA) exchange-correlation functionals by converting them into Laplacian-dependent functionals recently was developed by us and shown to be…
We consider stochastic optimization of a smooth non-convex loss function with a convex non-smooth regularizer. In the online setting, where a single sample of the stochastic gradient of the loss is available at every iteration, the problem…
We describe the behavior of the Perdew-Zunger self-interaction-corrected local density approximation (SIC-LDA) functional when implemented in a plane-wave pseudopotential formalism with Wannier functions. Prototypical semiconductors and…
To improve the stability of GAN training we need to understand why they can produce realistic samples. Presently, this is attributed to properties of the divergence obtained under an optimal discriminator. This argument has a fundamental…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
ISAC enables pervasive monitoring, but modern sensing algorithms are often too complex for energy-constrained edge devices. This motivates the development of learning techniques that balance accuracy performance and energy efficiency.…
A meta generalized gradient level screened range-separated hybrid functional is developed for solid-state electronic structure theory. Assessment of the present range-separated hybrid functional for solid-state lattice constants and band…
Most widely used density functional approximations suffer from self-interaction (SI) error, which can be corrected using the Perdew-Zunger (PZ) self-interaction correction (SIC). We implement the recently proposed size-extensive formulation…
Density functional theory (DFT) in chemistry and materials science aims for "chemical accuracy," but this goal is challenged by the need to approximate the exact exchange-correlation (XC) energy functional. The r$^2$SCAN, meta-generalized…
A rigorous formulation of the dynamics of a signal processing scheme aimed at dense signal scanning without any loss in accuracy is introduced and analyzed. Related methods proposed in the recent past lack a satisfactory analysis of whether…
Recently the sparse representation based classification (SRC) has been proposed for robust face recognition (FR). In SRC, the testing image is coded as a sparse linear combination of the training samples, and the representation fidelity is…