Related papers: Study of self-interaction-errors in barrier height…
Considering energy dependence of the barrier radius in heavy-ion fusion reactions, a modified Siwek-Wilczy\'{n}ski (MSW) fusion cross section formula is proposed. With the MSW formula, the fusion barrier parameters for 367 reaction systems…
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The…
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…
We have revisited the MOBH35 (Metal-Organic Barrier Heights, 35 reactions) benchmark [Iron, M. A.; Janes, T. J. Phys. Chem. A 2019, 123 (17), 3761-3781; ibid. 2019, 123, 6379-6380] for realistic organometallic catalytic reactions, using…
Self interaction error remains an impotrant problem in density functional theory. A number of approximations to exact exchange aimed to correct for this error while retainining computational efficiency had been suggested recently. We…
We propose a simplified version of self-interaction corrected local spin-density (SIC-LSD) approximation, based on multiple scattering theory, which implements self-interaction correction locally, within the KKR method. The multiple…
We examine the applicability of diffusive lattice Boltzmann methods to simulate the fluid transport through barrier coatings, finding excellent agreement between simulations and analytical predictions for standard parameter choices. To…
An analytical formula with high accuracy is proposed for a systematic description of the capture cross sections at near-barrier energies from light to superheavy reaction systems. Based on the empirical barrier distribution (EBD) method,…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
We present PyFLOSIC, an open-source, general-purpose Python implementation of the Fermi-L\"owdin orbital self-interaction correction (FLO-SIC), which is based on the Python simulation of chemistry frame-work (PySCF) electronic structure and…
Based on Weizs\"acker-Skyrme (WS4) mass model, the fission barriers of nuclei are systematically studied. Considering the shell corrections, the macroscopic deformation energy and a phenomenological residual correction, the fission barrier…
Two systematic sources of error in most current microscopic evaluations of fission-barrier heights are studied. They are concerned with an approximate treatment of the Coulomb exchange terms (known as the Slater approximation) in the…
We present an extension of the quasiparticle self-consistent $GW$ approximation (QS$GW$) [Phys. Rev. B, 76 165106 (2007)] to include vertex corrections in the screened Coulomb interaction $W$. This is achieved by solving the Bethe-Salpeter…
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…
Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally-efficient semi-local approximations for the exchange-correlation energy. The accuracy of a semi-local density functional…
The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
We find that for simple metal clusters a single-electron description of the ground state employing self-interaction correction (SIC) in the framework of local-density approximation strongly contaminates the high energy photoionization cross…
Using a van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)], we perform ab initio calculations for the adsorption energy of benzene (Bz) on Cu(111) as a function of lateral position and height. We find that the…
In the Fuzzy Dark Matter (FDM) scenario, the dark matter is composed of an ultra-light scalar field with coherence length and wave interference on astrophysical scales. Scalar fields generically have quartic self-interactions that modify…