Related papers: Fitting a round peg into a round hole: asympotical…
Due to several attractive features, the meta-generalized-gradient approximations (meta-GGAs) are considered to be the most advanced and potentially accurate semilocal exchange-correlation functionals in the rungs of the Jacob's ladder of…
We present a calculation of full one-loop radiative corrections, including the constant term, to the asymmetry parameter of polarised neutron beta decay. This gives the radiative correction to the axial coupling constant $g_A$ extracted…
We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within the random phase approximation (RPA), in the context of plane…
We investigate the dynamical self-energy corrections of the electron-hole plasma due to electron-electron and electron-phonon interactions at the band edges of a quasi-one dimensional (1D) photoexcited electron-hole plasma. The…
For revDSD double hybrids, the G\"orling-Levy second-order perturbation theory component is an Achilles' Heel when applied to systems with significant near-degeneracy ("static") correlation. We have explored its replacement by the direct…
Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approximations. The Perdew-Zunger SI correction (PZSIC), when applied…
We investigate the proximal point algorithm (PPA) and its inexact extensions under an error bound condition, which guarantees a global linear convergence if the proximal regularization parameter is larger than the error bound condition…
We use an all-electron implementation of the GW approximation to analyze several possible sources of error in the theory and its implementation. Among these are convergence in the polarization and Green's functions, the dependence of QP…
A systematic way of improving exchange-correlation energy functionals of density functional theory has been to make them satisfy more and more exact relations. Starting from the initial GGA functionals, this has culminated into the recently…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite…
Recently, Tao and Mo (TM) derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the…
The structural and energetic properties of layered materials propose a challenge to density functional theory with common semilocal approximations to the exchange-correlation. By combining the most-widely used semilocal generalized gradient…
In this work, we consider the particle-hole random phase approximation (phRPA), an approximation to the correlation energy in electronic structure, and show that the phRPA energy of the H2 molecule correctly dissociates. That is, as the…
Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We…
We study false vacuum decay for a gauged complex scalar field in a polynomial potential with nearly degenerate minima. Radiative corrections to the profile of the nucleated bubble as well as the full decay rate are computed in the planar…
In the last two years the renormalization group functions for the couplings and fields of the Standard Model have been computed at three-loop level. The evolution of the self-coupling $\lambda$ of the Standard Model Higgs boson is of…
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…
We present exact results for the susceptibility of the interacting resonant level model in equilibrium. Detailed simulations using both the Numerical Renormalization Group and Density Matrix Renormalization Group were performed in order to…