Related papers: Basis set convergence of post-CCSD contributions t…
We present the positron coupled cluster singles and doubles (POS-CCSD) method to calculate positron binding energies in molecules. This framework treats electrons and positrons on an equal footing and includes up to simultaneous…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
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…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the…
The large nucleon-nucleon scattering length, and the isospin approximate symmetry, are low energy properties of quantum chromodynamics (QCD). These entail correlations in the binding energies of light nuclei, e.g., the A=3 iso-multiplet,…
To expand the QUEST database of highly-accurate vertical transition energies, we consider a series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone, azobenzene, BODIPY, and naphthalimide. We compute, at the CC3…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
Driven by the Beam Energy Scan (BES) program at the RHIC, researches and discussions on the QCD phase diagram have flourished recently. In order to provide a reference from microscopic transport models, we performed a systematic analysis,…
Coupling of cluster and deformed structures are important for dynamics of nuclear structure. Threshold energy has been discussed to explain cluster structures coupling to deformed states but relation between threshold energy and excitation…
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…
We consider two distinct coupled cluster (CC) perturbation series that both expand the difference between the energies of the CCSD (CC with single and double excitations) and CCSDT (CC with single, double, and triple excitations) models in…
The effect of core excitation in the elastic scattering and breakup of a two-body halo nucleus on a stable target nucleus is studied. The structure of the weakly-bound projectile is described in the weak-coupling limit, assuming a…
Relativistic corrections have been made in the non-relativistic antisymmetrized molecular dynamics (AMD) simulations to apply to the high energy neutron production in the $^{12}$C+$^{12}$C and $^{16}$O+$^{12}$C collisions at incident…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
The system of ultracold atoms with hyperfine spin $F=3/2$ might be unstable against the formation of quintet pairs if the interaction is attractive in the quintet channel. We have investigated the behavior of correlation functions in a…