Related papers: Flexibility of the quasi-non-uniform exchange-corr…
Colloidal quantum dots (cQDs) recently emerged as building blocks for semiconductor materials with tuneable properties. Electro-hydrodynamic printing can be used to obtain sub-micrometre patterns of cQDs without elaborate and aggressive…
In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linearly through the pseudopotential. We discuss the accuracy and…
The aim of this paper is to introduce a quantum fusion mechanism for multimodal learning and to establish its theoretical and empirical potential. The proposed method, called the Quantum Fusion Layer (QFL), replaces classical fusion schemes…
Capturing the discontinuous shift by $\Delta$ in the exact exchange-correlation (xc) potential is the standard proposal for calculating the fundamental gap, $E_\mathrm{g}$, from the Kohn-Sham (KS) gap, $\varepsilon_\mathrm{g}$, within KS…
A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation.…
In order to construct a general density-functional theory for nonuniform fluid mixtures, we propose an extension to multicomponent systems of the weighted-density approximation (WDA) of Curtin and Ashcroft [Phys. Rev. A 32, 2909 (1985)].…
The quantum electrodynamics (QED) corrections are directly incorporated into the most accurate treatment of the correlation corrections for ions with complex electronic structure of interest to metrology and tests of fundamental physics. We…
In this note, our goal is to construct and study the multiplicity-free weight modules of quantum affine algebras. For this, we introduce the notion of shiftability condition with respect to a symmetrizable generalized Cartan matrix, and…
A new functional form for the exchange enhancement in the generalized gradient approximation within density functional theory is given. The functional form satisfies the constraints used to construct the Perdew-Burke-Ernzerhof (PBE)…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
The Quasi-Elastic (QE) contribution of the nuclear inclusive electron scattering model developed in Nucl. Phys. A627 (1997) 543 is extended to the study of electroweak Charged Current (CC) induced nuclear reactions, at intermediate energies…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
We propose approximations which go beyond the local density approximation for the short-range exchange and correlation density functionals appearing in a multi-determinantal extension of the Kohn-Sham scheme. A first approximation consists…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
Quantifying correlation and complexity in quantum many-body states is central to advancing theoretical and computational chemistry, physics, and quantum information science. This work introduces a novel framework, mutual correlation, based…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
QNMnonreciprocal_resonators is an extension (posted in 2021) of the QNMEig solver of the freeware package MAN. It provides a comprehensive presentation of the computation and normalization of electromagnetic quasinormal modes (QNMs) of…
Quantum hydrodynamic model (QHDM) has become a versatile and efficient tool for studying plasmonics at the nanoscopic length scale. Yet its application to noble metals has not been sufficiently justified, in particular for situations where…