Related papers: Accurate full configuration interaction correlatio…
Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…
Alchemical perturbation density functional theory has been shown to be an efficient and computationally inexpensive way to explore chemical compound space. We investigate approximations made, in terms of atomic basis sets and perturbation…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
In this report, we present a deep learning framework termed the Electron Correlation Potential Neural Network (eCPNN) that can learn succinct and compact potential functions. These functions can effectively describe the complex…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…
In this second part of our series on the recently proposed many-body expanded full configuration interaction (MBE-FCI) method, we introduce the concept of multideterminantal expansion references. Through theoretical arguments and numerical…
A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the…
We consider one dimensional interacting bose-fermi mixture with equal masses of bosons and fermions, and with equal and repulsive interactions between bose-fermi and bose-bose particles. Such a system can be realized in current experiments…
To expand the existing QUEST database of accurate vertical transition energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril et al.~\textit{WIREs Comput.~Mol.~Sci.} \textbf{2021}, \textit{11}, e1517}], we have modeled more than 100…
We present a new quantum embedding theory called dynamical configuration interaction (DCI) that combines wave function and Green's function theories. DCI captures static correlation in a correlated subspace with configuration interaction…
In the aim of completing our previous efforts devoted to local and Rydberg transitions in organic compounds, we provide a series of highly-accurate vertical transition energies for intramolecular charge-transfer transitions occurring in…
We introduce the no-core full configuration (NCFC) approach and present results for $^4$He, $^{12}$C and $^{14}$F with the realistic NN interaction, JISP16. We obtain ground state energies and their uncertainties through exponential…
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for…
In this work, we extend selected configuration interaction (SCI) methods beyond energies and expectation values by introducing a linear response (LR) framework for molecular response properties. Existing SCI approaches are capable of…
By combining extrapolated selected configuration interaction (sCI) energies obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm with the recently proposed short-range…
We present density-functional calculations for the interaction energy of monosubstituted benzene dimers. Our approach utilizes a recently developed fully nonlocal correlation energy functional, which has been applied to the pure benzene…
We investigate the accuracies of different coupled cluster levels in a finite model solid, the 14 electron spin-non-polarised uniform electron gas. For densities between $\mathrm{r}_\mathrm{s}$ = 0.5 $\mathrm{a}_\mathrm{0}$ and…
Cohesive energies for twelve cubic III-V semiconductors with zincblende structure have been determined using an ab-initio scheme. Correlation contributions, in particular, have been evaluated using the coupled-cluster approach with single…
Using the ground-state energy of 16-O obtained with the realistic V_UCOM interaction as a test case, we present a comprehensive comparison of different configuration interaction (CI) and coupled-cluster (CC) methods, analyzing the intrinsic…
We show that systematic full configuration-interaction (FCI) calculations enable prediction of the energy spectra and the intrinsic spatial and spin structures of the many-body wave functions as a function of the detuning parameter for the…