Related papers: Compact variational wave functions for bound state…
We present results of high-precision calculations for a boron atom's properties using wave functions expanded in the explicitly correlated Gaussian basis. We demonstrate that the well-optimized 8192 basis functions enable a determination of…
Non-relativisitic second-order corrections to the wave function at origin in muonic and exotic atoms are considered. The corrections are due to the electronic vacuum polarization. Such corrections are of interest due to various effective…
We investigate to what extent 18Ne can be descibed as a three-body system made of an inert 16O-core and two protons. We compare to experimental data and occasionally to shell model results. We obtain three-body wave functions with the…
The variational Monte Carlo method is applied to investigate the ground state energy of the lithium atom and its ions up to Z=10 in the presence of an external magnetic field regime with {\gamma}=0 ~ 100 a.u. Our calculations are based on…
We construct a coordinate-space potential based on pionless effective field theory with a Gaussian regulator. Charge-symmetry breaking is included through the Coulomb potential and through two- and three-body contact interactions. Starting…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
We report a variational calculation of ground state energies and radii for 4He_N droplets (3 \leq N \leq 40), using the atom-atom interaction HFD-B(HE). The trial wave function has a simple structure, combining two- and three-body…
We demonstrate that a conditional wavefunction theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron-ion systems. The conditional decomposition of the many-body…
The total energies of a large number of diatomic (or two-center) one-electron $A^{+} B^{+} e^{-}$ ions with unit electrical charges are determined numerically to high accuracy. Based on these results we derive some accurate…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
Variational wave functions containing electronic pairing and suppressed charge fluctuations (i.e., projected BCS states) have been proposed as the paradigm for disordered magnetic systems (including spin liquids). Here we discuss the…
Five physics mechanisms of interaction leading to the binding of the ${\rm H}_3^+$ molecular ion are identified. They are realized in a form of variational trial functions and their respective total energies are calculated. Each of them…
In a recent paper [Phys. Rev. Lett. \textbf{93}, 130401 (2004)], we proposed the idea of expanding the space of variations in variational calculations of the energy by considering the approximate wave function $\psi$ to be a functional of…
The Galilean transformations of the few-electron atomic wave functions are considered. We discuss the few-electron wave functions constructed in the model of independent electrons as well as the truly correlated (or highly accurate) wave…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
We present high-precision non-relativistic variational calculations of bound vibrational-rotational state energies for the $H_2^+$ and $D_2^+$ molecular ions in each of the lowest electronic states of $\Sigma_g$, $\Sigma_u$, and $\Pi_u$…
The isoelectronic series of Be, Ne and Si are investigated using a variational determination of the second-order density matrix. A semidefinite program was developed that exploits all rotational and spin symmetries in the atomic system. We…
We introduce a variational wave-function to study the polaron formation when the electronic transfer integral depends on the relative displacement between nearest-neighbor sites giving rise to a non-local electron-phonon coupling with…
We design a variational quantum algorithm to solve multi-dimensional Poisson equations with mixed boundary conditions that are typically required in various fields of computational science. Employing an objective function that is formulated…