Related papers: Self-interaction corrected SCAN functional for mol…

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…

Fluid-Structure Interaction (FSI) can be investigated by means of non-linear Finite Element Models (FEM), suitable to capture large deflections of structural parts interacting with fluids, and Computational Fluid Dynamics (CFD). High…

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…

In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…

We devise a method to constrain self-interacting dark matter (SIDM) from observations of quadruply-imaged quasars, and apply it to five self-interaction potentials with a long-range dark force. We consider several SIDM models with an…

Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…

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…

Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…

All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…

Surface integral equation (SIE) methods are of great interest for the efficient electromagnetic modeling of various devices, from integrated circuits to antenna arrays. Existing acceleration algorithms for SIEs, such as the adaptive…

We use cosmological simulations to study the effects of self-interacting dark matter (SIDM) on the density profiles and substructure counts of dark matter halos from the scales of spiral galaxies to galaxy clusters, focusing explicitly on…

The charge delocalization error, besides nondynamic correlation, has been a major challenge to density functional theory. Contemporary functionals undershoot the dissociation of symmetric charged dimers A2+, a simple but stringent test,…

The DFT/vdW-QHO-WF method, recently developed to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function…

Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…

Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…

The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach…

Traditional self-interference cancellation (SIC) methods are common in full-duplex (FD) integrated sensing and communication (ISAC) systems. However, exploring new SIC schemes is important due to the limitations of traditional approaches.…

Self-interacting dark matter (SIDM) theory predicts that dark matter halos experience core-collapse, a process where the halo's inner region rapidly increases in density and decreases in size. The N-body simulations used to study this…

The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…

We study a 4-orbital tight-binding (TB) model for ZrSiS from the square sublattice generated by the Si atoms. After studying three other alternatives, we endow such model with a new effective spin-orbit coupling (SOC) consistent with {\em…