Related papers: Canonical and DLPNO-based composite wavefunction m…
Polaritonic chemistry relies on the strong light-matter interaction phenomena for altering the chemical reaction rates inside optical cavities. To explain and to understand these processes, the development of reliable theoretical models is…
In parallel to the unified construction of relativistic Hamiltonians based solely on physical arguments [J. Chem. Phys. 160, 084111 (2024)], a unified implementation of relativistic wave function methods is achieved here via programming…
We perform a simulation-based forecasting analysis to compare the cosmological constraining power of higher-order summary statistics of the large-scale structure, the Minkowski Functionals (MFs) and a class weighted morphological measure…
A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the…
We study the convergence properties of our implementation of the 'moving punctures' approach at very high resolutions for an equal-mass, non-spinning, black-hole binary. We find convergence of the Hamiltonian constraint on the horizons and…
We implemented combination of DMFT and $GW$ in its fully self-consistent way, one shot $GW$ approximation, and quasiparticle self-consistent scheme, and studied how well these combined methods perform on H$_2$ molecule as compared to more…
The S66 non-covalent interactions are studied through localized coupled-cluster methods and general LNO-CCSD(T)-based composite schemes. Very small RMS deviations (\leq 0.05 kcal/mol) for the low-cost composite approaches from the SILVER…
Semi-analytical methods, such as rigorous coupled wave analysis, have been pivotal for numerical analysis of photonic structures. In comparison to other methods, they offer much faster computation, especially for structures with constant…
A multicomponent second-order M{\o}ller-Plesset perturbation theory (MP2) method is derived and implemented within the constrained nuclear-electronic orbital (CNEO) framework from a multicomponent generalization of the Hylleraas functional.…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
The computational cost of quantum Monte Carlo (QMC) calculations of realistic periodic systems depends strongly on the method of storing and evaluating the many-particle wave function. Previous work [A. J. Williamson et al., Phys. Rev.…
The numerical complex coupled-mode method used in a metal thin-film optic element is applied to a planar multilayer optical waveguide. All modes are required to satisfy Helmholtz Vectorial equation in an optical waveguide including bound…
This study evaluates the precision of widely recognized quantum chemical methodologies, CCSD(T), DLPNO-CCSD(T) and localized ph-AFQMC, for determining the thermochemistry of main group elements. DLPNO-CCSD(T) and localized ph-AFQMC, which…
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…
We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the GW approximation within the non-equilibrium Keldysh formalism. We restrict the GW self-energy to the central…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…
The computational study of DNA and its interaction with ligands is a highly relevant area of research, with significant consequences for developing new therapeutic strategies. However, the computational description of such large and complex…
A way to account for correlations between the chemically active (valence) and innermore (core) electrons in the framework of the generalized relativistic effective core potential (GRECP) method is suggested. The "correlated" GRECP's…
Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piece-wise linearity of the total energy as a function of the fractional addition/removal of an electron to/from…