Related papers: Fermi-L\"owdin orbital self-interaction correction…
The screened quasi-relativistic potential is used for describing spin-orbit splitting in $^{3}P_{J}$ waves of quark-antiquark system. Fermi-Breit equation is solved numerically in configuration interaction approximation. This approximation…
We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within density-functional theory (DFT). The pSI leads to delocalization error in the…
Finite element methods and kinematically coupled schemes that decouple the fluid velocity and structure displacement have been extensively studied for incompressible fluid-structure interaction (FSI) over the past decade. While these…
For exchange-correlation functionals that depend explicitly on the Kohn-Sham orbitals, the potential $V_{\mathrm{xc}\sigma}(\re)$ must be obtained as the solution of the optimized effective potential (OEP) integral equation. This is very…
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies…
To accurately describe the energetics of transition metal systems, density functional approximations (DFAs) must provide a balanced description of s- and d- electrons. One measure of this is the sd transfer error, which has previously been…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
We present an open-shell frozen natural orbital (FNO) approach, which utilizes the second-order Z-averaged perturbation theory (ZAPT2), to reduce the restricted opten-shell Hartree-Fock virtual space size with controllable accuracy. Our…
In a previous work (arXiv:2010.02027) we showed how the full configuration interaction (FCI) ground state energy can be obtained as a functional of an arbitrary reference wavefunction by means of a gradient descent or quasi-Newton…
The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…
This article presents a Galerkin projection-based reduced-order modelling (ROM) approach for segregated fluid-structure interaction (FSI) problems, formulated within an Arbitrary Lagrangian Eulerian (ALE) framework at low Reynolds numbers…
The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neutral density functional formulations have been developed to…
We extend some of the well established self-interaction correction (SIC) schemes of density-functional theory to the case of systems with noncollinear magnetism. Our proposed SIC schemes are tested on a set of molecules and metallic…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
An iterative orbital interaction (iOI) approach is proposed to solve, in a bottom-up fashion, the self-consistent field problem in quantum chemistry. While it belongs grossly to the family of fragment-based quantum chemical methods, iOI is…
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…
A simple effective model for the intermediate-density regime is constructed from the high-density effective theory of quantum chromodynamics (QCD). In the effective model, under a renormalization-group (RG) scaling towards low momenta, the…
High-dimensional stochastic optimal control (SOC) becomes harder with longer planning horizons: existing methods scale linearly in the horizon $T$, with performance often deteriorating exponentially. We overcome these limitations for a…
The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy…