Related papers: Convergence of all-order many-body methods: couple…
General formulas for calculating the several leading long-range interactions among three identical atoms where two atoms are in identical $S$ states and the other atom is in a $P$ state are obtained using perturbation theory for the…
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…
We report on the first results for the second-order perturbation theory correction to the ground-state energy of a nuclear many-body system in a continuum quantum Monte Carlo calculation. Second-order (and higher) perturbative corrections…
We carry out first-principle calculations of scalar and tensor components of the static electric dipole polarizabilities of six low-lying states of lithium (Li), sodium (Na) and potassium (K) alkali atoms in the linear response approach.…
We employ \textit{ab initio} methods of quantum chemistry to investigate spin-1/2 fermions interacting via a two-body contact potential in a one-dimensional harmonic trap. The convergence of the total energy with the size of the…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
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…
We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the M{\o}ller-Plesset (MPn) perturbation series, obtaining…
We apply a recently developed method (V. A. Dzuba, PRA 90, 012517 (2014); J. S. M. Ginges and V. A. Dzuba, PRA 91, 042505 (2015)) to calculate energy levels of superheavy elements Uut (Z = 113), Fl (Z = 114), and Fl+. The method combines…
Relativistic Hartree-Fock method together with many-body perturbation theory and configuration interaction techniques are used to calculate relativistic energy shifts for frequencies of the strong electric dipole transitions of C III, C IV,…
Here we summarize how the LIT and CC methods can be coupled, in order to allow for ab initio calculations of reactions in medium mass nuclei. Results on 16O are reviewed and preliminary calculations on 40Ca are presented.
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…
The relativistic coupled-cluster single-double method is used to calculate the dependence of frequencies of strong $E1$-transitions in many monovalent atoms and ions on the fine-structure constant $\alpha$. These transitions are used in the…
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged…
A many-body calculation of $^{11}$Li is presented where the only input is the well-tested, finite-range {\it D1S} effective interaction of {\it Gogny}. Pairing correlations are included in a constrained Hartree-Fock-Bogolyubov calculation,…
We report relativistic many-body calculations of the interelectronic-interaction correction to the Land\'{e} $g$-factor of the $2s_{1/2}$, $2p_{1/2}$, $2p_{3/2}$, and $3s_{1/2}$ states in lithium-like ions with nuclear charge $Z = 4-20$.…
In this Communication, we provide numerical evidence indicating that the standard single-reference coupled-cluster (CC) energies can be calculated alternatively to its copybook definition. We demonstrate that the CC energies can be…
Employing two state-of-the-art methods, multiconfiguration Dirac--Hartree--Fock and second-order many-body perturbation theory, highly accurate calculations are performed for the lowest 272 fine-structure levels arising from the $2s^{2}…
We present systematic relativistic many-body calculations of multipole transition properties for singly charged aluminum ion (Al II) using a method that combines the configuration interaction and many-body perturbation theory (CI+MBPT). Our…
Non-perturbative aspects of the quantum many-body problem are revisited, discussed and advanced in the equation of motion framework. We compare the approach to the two-fermion response function truncated on the two-body level by the cluster…