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We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…
The purpose of this paper is to develop a new effective approach to higher-order mixing in the semisimple setting. We prove effective exponential mixing of all orders for partially hyperbolic algebraic actions, under a strong spectral-gap…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
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…
Modern density functional approximations achieve moderate accuracy at low computational cost for many electronic structure calculations. Some background is given relating the gradient expansion of density functional theory to the WKB…
This article is concerned with a new filtered two-step variational integrator for solving the charged-particle dynamics in a mildly non-uniform moderate or strong magnetic field with a dimensionless parameter $\varepsilon$ inversely…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
We generalize the recently introduced dual fermion (DF) formalism for disordered fermion systems by including the effect of interactions. For an interacting disordered system the contributions to the full vertex function have to be…
Range-separated methods combining a short-range density functional with long-range random phase approximations RPAs with or without exchange response kernel are tested on rare-gas dimers and the S22 benchmark set of weakly interacting…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
Using grand canonical Quantum Monte Carlo (QMC) simulations combined with Maximum Entropy analytic continuation, as well as analytical methods, we examine the one- and two-particle dynamical properties of the Hubbard model on two coupled…
We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…
The two dimensional Hubbard model in the presence of diagonal and off-diagonal disorder is studied at half filling with a finite temperature quantum Monte Carlo method. Magnetic correlations as well as the electronic compressibility are…
We discuss tests of the charged Higgs sector of the Two Higgs Doublet Model (2HDM) of Type II in the light of recent flavour physics data. Particular attention is paid to recent measurement of purely leptonic decays of heavy-light mesons,…
Models with two scalar doublets are among the simplest extensions of the Standard Model which fulfill the relation $\rho = 1$ at lowest order for the $\rho$ parameter as favored by experimental data for electroweak observables allowing only…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
An alternative separation of short-range exchange and correlation energies is used in the framework of second-order range-separated density-functional perturbation theory. This alternative separation was initially proposed by Toulouse et…