Related papers: Study of Self-Interaction Errors in Density Functi…

We propose a simplification of the Optimized Effective Potential (OEP) applied to the Self Interaction Correction (SIC) scheme of Density Functional Theory (DFT). The new scheme fulfills several key formal properties and turns out to be…

We present applications of the recently introduced ``Generalized SIC-Slater'' scheme which provides a simple Self-Interaction Correction approximation in the framework of the Optimized Effective Potential. We focus on the computation of…

Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…

The effects of electromagnetic interactions on pseudoscalar decay constants are investigated. Using a compact QED and QCD action we are able to resolve differences of about 0.1 MeV. We obtain the preliminary results f_pi^0-f_pi^+/- =0.09(3)…

The Perdew-Zunger self-interaction correction cures many common problems associated with semilocal density functionals, but suffers from a size-extensivity problem when Kohn-Sham orbitals are used in the correction. Fermi-L\"{o}wdin-orbital…

A nonconformal domain decomposition method based on the hybrid surface integral equation partial differential equation (SIE-PDE) formulation is proposed to solve the transverse magnetic electromagnetic problems. In the hybrid SIE-PDE…

A surface integral equation (SIE) formulation under the magneto-quasi-static assumption is proposed to efficiently and accurately model arbitrarily shaped interconnects in packages. Through decently transferring all electromagnetic…

Nonlinear self-interference (SI) cancellation is essential for mitigating the impact of transmitter-side nonlinearity on overall SI cancellation performance in flexible duplex systems, including in-band full-duplex (IBFD) and sub-band…

We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic orbital basis set, known as PSIC and ASIC, respectively.…

PdFe/Ir(111) has attracted tremendous attention for next-generation spintronics devices due to existence of magnetic skyrmions with the external magnetic field. Our density functional theoretical calculations in combination with spin…

We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…

Surface integral equation (SIE) methods are of great interest for the numerical solution of Maxwell's equations in the presence of homogeneous objects. However, existing SIE algorithms have limitations, either in terms of scalability,…

Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…

Electrostatic correlation effects in inhomogeneous symmetric electrolytes are investigated within a previously developed electrostatic self-consistent (SC) theory (R.R. Netz and H. Orland, Eur. Phys.J. E 11, 301 (2003)). To this aim, we…

Despite its widespread use, density functional theory (DFT) has several notable areas of failure; perhaps the most well-studied of these failures is self-interaction error (SIE). Density corrected DFT (DC-DFT) was proposed as a potential…

Sparse Inverse Covariance Estimation (SICE) is useful in many practical data analyses. Recovering the connectivity, non-connectivity graph of covariates is classified amongst the most important data mining and learning problems. In this…

In a recent communication, Weber and co-workers presented a surprising study on charge-localization effects in the N,N'-dimethylpiperazine (DMP+) diamine cation to provide a stringent test of density functional theory (DFT) methods. Within…

Multi-configurational wave-function theory (MC-WFT) that combines complete active space self-consistent field (CASSCF) approach with subsequent state interaction (SI) treatment of spin-orbit coupling (SOC), abbreviated as CASSCF-SO, plays…

Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…

Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not…