Related papers: Locally Scaled Self-Interaction Corrected Energy F…
We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics in numerous polar solvents, and ion solvation free energies in…
We analyze the effective electron-electron interaction in a two dimensional polarized paramagnetic system. The spin degree of freedom, s, is manifestly present in the expressions of spin dependent local field factors that describe the short…
At low temperatures, dynamics in amorphous silicon occurs through a sequence of discrete activated events that locally reorganize the topological network. Using the activation-relaxation technique, a data base containing over 8000 such…
Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules and solids. However, it is important for reproducibility and…
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…
We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count integral-driven direct Configuration-Interaction (CI) method with a simple and rigorous…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
Reconfigurable photonic integrated circuits (PICs) can implement arbitrary operations and signal processing functionalities directly in the optical domain. Run-time configuration of these circuits requires an electronic control layer to…
Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the determinants of the FCI space. Here, we introduce both a…
We present a theoretical framework which describes multiply-charged atomic ions, their stability within super-intense laser fields,also lay corrections to the systems due to relativistic effects. Dimensional scaling calculations with…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…
The present contribution proposes a universal framework to formulate generalized section-section interaction potentials (SSIP) within the geometrically exact beam theory. By exploiting the fundamental kinematic assumption of undeformable…
Bound states in the continuum (BICs) are exotic optical topological singularities that defy the typical radiation within the continuum of radiative modes and carry topological polarization vortices in momentum space. Enabling ultrahigh…
We consider the issue of strict, fully discrete \emph{local} energy conservation for a whole class of fully implicit local-charge- and global-energy-conserving particle-in-cell (PIC) algorithms. Earlier studies demonstrated these algorithms…
We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and…