Related papers: Fully analytic G$_0$W$_0$ nuclear gradients
The multiscale model combining the multiconfigurational self-consistent field (MCSCF) method with the fully atomistic polarizable Fluctuating Charges (FQ) force field (J. Chem. Theory Comput. 2024, 20, 9954-9967) is here extended to the…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…
We study a class of weakly coupled Hamilton-Jacobi systems with a specific aim to perform a qualitative analysis in the spirit of weak KAM theory. Our main achievement is the definition of a family of related action functionals containing…
The Dirac-Coulomb equation with positive-energy projection is solved using explicitly correlated Gaussian functions. The algorithm and computational procedure aims for a parts-per-billion convergence of the energy to provide a starting…
Coulomb dissociation is an especially simple and important reaction mechanism. Since the perturbation due to the electric field of the (target) nucleus is exactly known, firm conclusions can be drawn from such measurements. Electromagnetic…
The single particle energies obtained in a Kohn--Sham density functional theory (DFT) calculation are generally known to be poor approximations to electron excitation energies that are measured in transport, tunneling and spectroscopic…
The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…
We present an accurate method of treating the one-neutron removal reaction at intermediate incident energies induced by both nuclear and Coulomb interactions. In the method, the nuclear and Coulomb breakup processes are consistently treated…
In recent years, the $GW$ method has emerged as a reliable tool for computing core-level binding energies. The contour deformation (CD) technique has been established as an efficient, scalable, and numerically stable approach to compute the…
We introduce a reusable geometry-optimization engine in PyBEST for analytic, gradient-driven molecular structure optimization, with particular emphasis on orbital-optimized pair coupled-cluster doubles (OOpCCD/AP1roG). The engine interfaces…
Coulomb dissociation is an especially simple and important reaction mechanism. Since the perturbation due to the electric field of the (target) nucleus is exactly known, firm conclusions can be drawn from such measurements. Electromagnetic…
The high-precision cross-section data for the reaction $\gamma p \to K^{*+}\Lambda$ reported by the CLAS Collaboration at the Thomas Jefferson National Accelerator Facility have been analyzed based on an effective Lagrangian approach in the…
Common G$_0$W$_0$ implementations rely on numerical or analytical frequency integration to determine the G$_0$W$_0$ self-energy, which results in a variety of practical complications. Recently, we demonstrated an exact connection between…
Novel results for the self-consistent single-particle spectral function and self-energy are presented for non-degenerate one-component Coulomb systems at various densities and temperatures. The GW^0-method for the dynamical self-energy is…
We perform $GW$ calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials and on particle number conservation. We further…
Nonadiabatic molecular dynamics occur in a wide range of chemical reactions and femtochemistry experiments involving electronically excited states. These dynamics are hard to treat numerically as the system's complexity increases and it is…
We study the simultaneous dissociation of heavy ultrarelativistic nuclei followed by the forward-backward neutron emission in peripheral collisions at colliders. The main contribution to this particular heavy-ion dissociation process, which…