Related papers: Combining density functional theory with macroscop…
Multiscale plasmonic systems e.g. extended metallic nanostructures with sub-nanometer inter-distances) play a key role in the development of next-generation nano-photonic devices. An accurate modeling of the optical interactions in these…
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…
Quantum dots (QDs) are semiconductor nanostructures in which a three dimensional potential trap produces an electronic quantum confinement, thus mimicking the behaviour of single atomic dipole-like transitions. However unlike atoms, QDs can…
The interaction between the electromagnetic field inside a cavity and natural or artificial atoms has played a crucial role in developing our understanding of light-matter interaction, and is central to various quantum technologies.…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…
Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…
Semiconductor quantum dots (QDs) provide an essential link between light and matter in emerging fields such as light-harvesting, all-solid-state quantum communication, and quantum computing. QDs are excellent single-photon sources and can…
This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…
Strong light-matter coupling provides a promising path for the control of quantum matter where the latter is routinely described from first-principles. However, combining the quantized nature of light with this ab initio tool set is…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
The treatment of degenerate states within Kohn-Sham density functional theory (KS-DFT) is a problem of longstanding interest. We propose a solution to this mapping from the interacting degenerate system to that of the noninteracting fermion…
The accurate theoretical description of materials with strongly correlated electrons is a formidable challenge in condensed matter physics and computational chemistry. Dynamical Mean Field Theory (DMFT) is a successful approach that…
The physics of light-matter interactions is strongly constrained by both the small value of the fine-structure constant and the small size of the atom. Overcoming these limitations is a long-standing challenge. Recent theoretical and…
One of the central problems in quantum mechanics is to determine the ground state properties of a system of electrons interacting via the Coulomb potential. Since its introduction by Hohenberg, Kohn, and Sham, Density Functional Theory…