Related papers: Exact-exchange density functional theory of the in…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…
The fate of integer quantum Hall effect (IQHE) at weak magnetic field is studied numerically in the presence of {\it correlated} disorders. We find a systematic {\it float-up} and {\it merging} picture for extended levels on the low-energy…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…
The exact form of the kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here,…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
We explicitly build a generalized local-density approximation (GLDA) correlation functional based on one-dimensional (1D) uniform electron gases (UEGs). The fundamental parameters of the GLDA \textemdash a generalization of the widely-known…
The Fe$_{n}$GeTe$_{2}$ systems are newly discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. The sub-systems belonging to Fe$_{n}$GeTe$_{2}$ class are special because they show site-dependent…
By means of degenerate four-wave mixing (FWM), we investigate the quantum coherence of electron-hole pairs in the presence of a two-dimensional electron gas in modulation-doped GaAs-AlGaAs quantum wells in the quantum Hall effect regime.…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
Computer modelling of the integer quantum Hall effect based on self-consistent Hartee-Fock calculations has now reached an astonishing level of maturity. Spatially-resolved studies of the electron density at near macroscopic system sizes of…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
Exploring new Hall effect is always a fascinating research topic. The ordinary Hall effect and the quantum Hall effect, initially discovered in two-dimensional (2D) non-magnetic systems, are the phenomena that a transverse current is…
We study the emergent role of many-body effects on a two dimensional electron gas (2DEG) within the Thomas-Fermi-Poisson approximation, including both the exchange and correlation interactions in the presence of a strong perpendicular…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
We study the low-energy quantum electrodynamics of electrons and holes, in a thin graphene wire. We develop an effective field theory (EFT) based on an expansion in p/p_T, where p_T is the typical momentum of electrons and holes in the…
Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of the LDA exchange energy functional leads to accurate…
This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic…