Related papers: DFT Modelling of Explicit Solid-Solid Interfaces i…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

There is increasing interest in materials that combine energy-storing functions with augmented mechanical properties, ranging from flexibility in bending to stretchability to structural properties. In the case of lithium-ion batteries,…

Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…

This manuscript explores recent advancements in solid-state sodium-based battery technology, particularly focusing on electrochemical performance and the challenges associated with developing efficient solid electrolytes. The replacement of…

The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…

Solid-state lithium batteries have attracted considerable attention due to their potential to provide improved safety and higher energy density compared with conventional liquid electrolyte batteries. However, the stability of the interface…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…

Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…

These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…

Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with…

The aim of this paper is to develop a stability theory and a numerical model for the three density-stratified electrically conductive liquid layers. Using regular perturbation methods to reduce the full 3d problem to the shallow layer…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

The development of silicon anodes to replace conventional graphite in efforts to increase energy densities of lithium-ion batteries has been largely impeded by poor interfacial stability against liquid electrolytes. Here, stable operation…

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…

The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…

Electrode-electrolyte interfaces are crucial for electrochemical energy conversion and storage. At these interfaces, the liquid electrolytes form electrical double layers (EDLs). However, despite more than a century of active research, the…

Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some…