Related papers: Rigorous description of exchange-correlation energ…
The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
We analyze a decomposition of the Coulomb electron-electron interaction into a long-range and a short-range part in the framework of density functional theory, deriving some scaling relations and the corresponding virial theorem. We study…
Self-energy-functional theory is a formal framework which allows to derive non-perturbative and thermodynamically consistent approximations for lattice models of strongly correlated electrons from a general dynamical variational principle.…
Many equations have been introduced and derived by the author indicated in the title in relation to multi-electron densities between the Hohenberg-Kohn theorems and variational principle, conversion of the non-relativistic electronic…
The ground state and the excitation spectrum of strongly correlated electrons in quantum dots are investigated. An analytical solution is constructed by exact diagonalization of the Hamiltonian in terms of the $N$-particle eigenmodes.
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
There is recent interest in the inter and intra element interactions of metamaterial unit cells. To calculate the effects of these interactions which can be substantial, an ab initio general coupled mode equation, in the form of an…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…
Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of…
The uniform electron gas is a key model system in the description of matter, including dense plasmas and solid state systems. However, the simultaneous occurence of quantum, correlation, and thermal effects makes the theoretical description…
We present an alternative one-electron equation for resolving many-electron problem to one-electron approximation and including the exchange and correlation effects in an analytical way, thereby fulfilling the requirements for ab initio…
A novel effective Hamiltonian in the subspace of singly occupied states is obtained by applying the Gutzwiller projection approach to a generalized Hubbard model with the interactions between two nearest- neighbor sites. This model provides…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
We propose a simple analytic representation of the correlation energy for the two-dimensional electron gas, as a function of the density and the spin polarization. This new parametrization includes most of the known high- and low- density…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…
The concept of correlation is central to all approaches that attempt the description of many-body effects in electronic systems. Multipartite correlation is a quantum information theoretical property that is attributed to quantum states…