Related papers: Parameterized Attenuated Exchange for Generalized …
With the increasing implementation of machine learning models on edge or Internet-of-Things (IoT) devices, deploying advanced models on resource-constrained IoT devices remains challenging. Transformer models, a currently dominant neural…
Despite the increasing prevalence of vector observations, computation of optimal experimental design for multi-response models has received limited attention. To address this problem within the framework of approximate designs, we introduce…
Dielectric waveguide (DWG) interconnects frequently utilize multimode waveguides due to their low dispersion in the fundamental mode. However, these links are more vulnerable to cross-modal coupling that significantly impacts their overall…
We propose here a DFT-based diagnostic for static correlation %TAEX[TPSS@HF - HF] which effectively measures how different the DFT and HF exchange energies for a given HF density are. This and %TAEcorr[TPSS] are two cost-effective a priori…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
This work presents exchange potentials for specific orbitals calculated by inverting Hartree-Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies upon the substitution of…
We develop an interpolation-based modeling framework for parameter-dependent partial differential equations arising in control, inverse problems, and uncertainty quantification. The solution is discretized in the physical domain using…
We use the Hartree-Fock method to study an interacting one-dimensional electron system on a finite wire, partially depleted at the center by a smooth potential barrier. A uniform one-Tesla Zeeman field is applied throughout the system. We…
Time-dependent Hartree-Fock (TDHF) theory has been a powerful tool in describing a variety of complex nuclear dynamics microscopically without empirical parameters. In this contribution, recent advances in nuclear dynamics studies with TDHF…
Molecule-metal interfaces have a broad range of applications in nanoscale materials science. Accurate characterization of their electronic structures from first-principles is key in understanding material and device properties. The GW…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
In this paper the authors study a non-linear elliptic-parabolic system, which is motivated by mathematical models for lithium-ion batteries. One state satisfies a parabolic reaction diffusion equation and the other one an elliptic equation.…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
In this paper, we propose a novel feature weighting method to address the limitation of existing feature processing methods for tabular data. Typically the existing methods assume equal importance across all samples and features in one…
van der Waals (vdW) interaction plays a fundamental role in the surface-molecules related phenomena. Tuning of the correlated charge fluctuation in the vdW complex is a plausible way to modulate the molecules interaction at the atomic…
We introduce a data analysis procedure for color transparency experiments which is considerably less model dependent than the transparency ratio method. The new method is based on fitting the shape of the A dependence of the nuclear cross…
Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and…
We propose a method of head-related transfer function (HRTF) interpolation from sparsely measured HRTFs using an autoencoder with source position conditioning. The proposed method is drawn from an analogy between an HRTF interpolation…
In this work, we propose the Haar wavelet method for the coupled degenerate reaction-diffusion PDEs and the ODEs having non-linear a source with Neumann boundary, applicable in various fields of the natural sciences, engineering, and…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…