Related papers: Joint Density-Functional Theory of the Electrode-E…
Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a…
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…
Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
The electrolyte (comprising of solute ions and solvents) flow-through the porous media is frequently encountered in nature or in many engineering applications, such as the electrochemical systems, manufacturing of composites, oil…
A unified formulation of the density functional theory is constructed on the foundations of entropic inference in both the classical and the quantum regimes. The theory is introduced as an application of entropic inference for inhomogeneous…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
In [Phys. Rev. B 107, 094433 (2023)], Deng et al. have proposed an electron-muon correlation functional within the context of the two-component density functional theory (TC-DFT) for crystals/molecules containing positively charged muons.…
In this work we theoretically study the differential capacitance of an aqueous electrolyte in contact with a planar electrode, using classical Density Functional Theory, and show how this measurable quantity can be used as a probe to better…
In this work we establish a density-functional reformulation of coupled matter-photon problems subject to general external electromagnetic fields and charge currents. We first show that for static minimally-coupled matter-photon systems an…
Electrical double layer (EDL) is formed when an electrode is in contact with an electrolyte solution, and is widely used in biophysics, electrochemistry, polymer solution and energy storage. Poisson-Boltzmann (PB) coupled equations provides…