Related papers: Parameterized Attenuated Exchange for Generalized …

Neural network (NN) designed for challenging machine learning tasks is in general a highly nonlinear mapping that contains massive variational parameters. High complexity of NN, if unbounded or unconstrained, might unpredictably cause…

The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…

This article concerns the time-dependent Hartree-Fock (TDHF) approximation of single-particle dynamics in systems of interacting fermions. We find that the TDHF approximation is accurate when there are sufficiently many particles and the…

Multi-echo Gradient Echo (mGRE) sequences provide valuable quantitative parametric maps, such as Quantitative Susceptibility Mapping (QSM) and transverse relaxation rate (R2*), sensitive to tissue iron and myelin. However, structural…

Diffusion-based methods have shown great promise in single image super-resolution (SISR); however, existing approaches often produce blurred fine details due to insufficient guidance in the high-frequency domain. To address this issue, we…

We study fusion reactions of the $^{64}$Ni+$^{132}$Sn system using the recently introduced density constrained time-dependent Hartree-Fock formalism. In this formalism the fusion barriers are directly obtained from TDHF dynamics. In…

We describe a method, that we call data projection onto parameter space (DPPS), to optimize an energy functional of the electron density, so that it reproduces a dataset of experimental magnitudes. Our scheme, based on Bayes theorem,…

Fiber optics is one of the highest bandwidth communication channel types in the current communication industry. The paper is to analyze a typical optical channel and perform channel equalization using an adaptive modified DFE with Activity…

Compared to first principles studies like DFT (physically accurate, computationally expensive), the TB approach allows the disentanglement of the region of interest, to wit the fermi level. This allows the creation of simplified, highly…

This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent…

Estimating causal effects from observational data is challenging due to selection bias, which leads to imbalanced covariate distributions across treatment groups. Propensity score-based weighting methods are widely used to address this…

For sequence models with large vocabularies, a majority of network parameters lie in the input and output layers. In this work, we describe a new method, DeFINE, for learning deep token representations efficiently. Our architecture uses a…

A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…

The combined all-electron and two-step approach is applied to calculate the molecular parameters which are required to interpret the ongoing experiment to search for the effects of manifestation of the T,P-odd fundamental interactions in…

Analog coding is a low-complexity method to combat erasures, based on linear redundancy in the signal space domain. Previous work examined "band-limited discrete Fourier transform (DFT)" codes for Gaussian channels with erasures or…

We propose a new generalised Kohn-Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock exchange term and the self-interaction-corrected exchange potential, as obtained from…

The Random Phase Approximation (RPA) is a widely employed post Hartree-Fock or DFT method, capable of capturing van der Waal interactions and other dynamic correlation effects at relatively low costs of $\mathcal O(N^3)$ in time and…

We present libvdwxc, a general library for evaluating the energy and potential for the family of vdW-DF exchange--correlation functionals. libvdwxc provides an efficient implementation of the vdW-DF method and can be interfaced with various…