Related papers: Accurate full configuration interaction correlatio…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation on an equal footing in large active spaces to calculate the…
The Coherent Neutrino-Nucleus Interaction Experiment (CONNIE) uses low-noise fully depleted charge-coupled devices (CCDs) with the goal of measuring low-energy recoils from coherent elastic scattering (CE$\nu$NS) of reactor antineutrinos…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
In this paper, we report large-scale configuration interaction (CI) calculations of linear optical absorption spectra of various isomers of magnesium clusters Mg$_{n}$ (n=2--5), corresponding to valence transitions. Geometry optimization of…
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril \textit{et al.}, \textit{WIREs Comput.~Mol.~Sci.}~\textbf{11}, e1517 (2021)}], we…
We present calculations of the exchange interactions and Curie temperatures in Cr-based pnictides and chalcogenides of the form CrX with X=As, Sb, S, Se and Te, and the mixed alloys CrAs$_{50}$X$_{50}$ with X=Sb, S, Se, and Te. The…
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…
We present an exact diagonalization study of the spectral properties of bosons harmonically confined in a quasi-2D plane and interacting via repulsive Gaussian potential. We consider the lowest $100$ energy levels for systems of $N=12, 16$…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…
Highly accurate results for the homogeneous electron gas (HEG) have only been achieved to date within a diffusion Monte Carlo (DMC) framework. Here, we introduce a newly developed stochastic technique, Full Configuration Interaction Quantum…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…
The electronically excited states of methylene (CH$_2$), ethylene (C$_2$H$_4$), butadiene (C$_4$H$_6$), hexatriene (C$_6$H$_8$), and ozone (O$_3$) have long proven challenging due to their complex mixtures of static and dynamic…
Some methods for the convergence acceleration of the M{\o}ller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg series. The latter is obtained by…
Accurate approximation of the exchange-correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modelling electronic systems. Many such approximations are developed from models of the XC hole;…
We present an approximate energy-integration method for identifying collisional neutrino flavor instabilities. Direct evaluation of the dispersion relation requires multi-dimensional integrals over neutrino phase space, making systematic…
Circular colliders have the advantage of delivering collisions to multiple interaction points, which allow different detector designs to be studied and optimized - up to four for FCC-ee. On the one hand, the detectors must satisfy the…
A robust potential wherein is embedded the crucial core polarization interaction is used in the Regge Pole methodology to calculate low energy electron elastic scattering total cross section (TCS) for the C60 fullerene in the electron…
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…
Highly charged ions (HCIs) combine compact electronic structure with strong relativistic effects, offering both robustness against external perturbations and enhanced sensitivity to variations of the fine-structure constant. Recent advances…