Related papers: Coupled Cluster-Inspired Geminal Wavefunctions
Partial pair-correlation functions of colloidal suspensions with continuous polydispersity can be challenging to characterize from optical microscopy or computer simulation data due to inadequate sampling. As a result, it is common to adopt…
While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient absorption spectra, time-dependent coupled-cluster theory does…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
The quasiparticle wavefunction of a many-electron system is traditionally defined as the eigenfunction of the quasiparticle eigenvalue equation involving the self-energy. In this article a new concept of a quasiparticle wavefunction is…
A block-correlated coupled cluster (BCCC) method based on the generalized valence bond (GVB) wave function (GVB-BCCC in short) is proposed and implemented at the ab initio level, which represents an attractive multireference electronic…
We have investigated multifunctional periodic structures in which electromagnetic waves and spin waves can be confined in the same areas. Such simultaneous localization of both sorts of excitations can potentially enhance the interaction…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
Coupled-cluster (CC) theory and Green's function many-body perturbation theory (MBPT) have long evolved as distinct yet complementary frameworks for describing electronic correlation. While CC methods employ exponential wavefunction…
A new method for calculating the symmetry-projected energy of coupled-cluster singles and doubles (CCSD) wave function through the Monte Carlo method is proposed. We present benchmark calculations in considering the three-level Lipkin model…
Strategies to model the inspiral, merger and ringdown gravitational waveform of coalescing binaries are restricted in parameter space by the coverage of available numerical-relativity simulations. When more numerical waveforms become…
An approximation for the unknown two-electron wavefunctions (geminals) of the interacting uniform electron gas is found, starting from the effective screened Coulomb potential proposed by Overhauser [Can. J. Phys. 73, 683 (1995)]. The…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
Generalizing the classical Thomson problem to the quantum regime provides an ideal model to explore the underlying physics regarding electron correlations. In this work, we systematically investigate the combined effects of the geometry of…
We describe a modification of the stochastic coupled cluster algorithm that allows the use of multiple reference determinants. By considering the secondary references as excitations of the primary reference and using them to change the…
We use, for the first time, ab initio coupled-cluster theory to compute the spectral function of the uniform electron gas at a Wigner-Seitz radius of $r_\mathrm{s}=4$. The coupled-cluster approximations we employ go significantly beyond the…
In the present work, we tested the performance of several new functionals for studying the mechanisms of concurrent reaction of hydroarylation and oxidative coupling catalyzed by Ru(II) chloride carbonyls. We find that DLPNO-CCSD(T) is an…
A fermion node is subset of fermionic configurations for which a real wave function vanishes due to the antisymmetry and the node divides the configurations space into compact nodal cells (domains). We analyze the properties of fermion…
To enable detection and maximise the physics output of gravitational wave observations from compact binary systems, it is crucial the availability of accurate waveform models. The present work aims at giving an overview for non-experts of…
This chapter introduces the main ideas and the most important methods for representing the electronic wavefunction through machine learning models. The wavefunction of a N-electron system is an incredibly complicated mathematical object,…