Related papers: Potential energy surface of the 2A' Li2+Li doublet…
The strong coupling between intense laser fields and valence electrons in molecules causes a distortion of the potential energy hypersurfaces which determine the motion of nuclei in a molecule and influences possible reaction pathways. The…
Two-photon UV-photolysis of hydrogen sulfide molecules is applied to produce hydrogen molecules in highly excited vibrational levels in the \X\ electronic ground state, up to the dissociation energy and into the quasibound region.…
The 1$^-$ excitations of the three--body halo nucleus $^{11}$Li are investigated. We use adiabatic hyperspherical expansion and solve the Faddeev equations in coordinate space. The method of complex scaling is used to compute the resonance…
Nuclear many-body calculations are computationally demanding. An estimate of their accuracy is often hampered by the limited amount of computational resources even on present-day supercomputers. We provide an extrapolation method based on…
State-of-the-art {\em ab initio} techniques have been applied to compute the potential energy curves of the (BaRb)$^+$ molecular ion in the Born-Oppenheimer approximation. The long-range coefficients describing the electrostatic, induction,…
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 analyze the low-energy spectrum of a two-electron double quantum dot under a potential bias in the presence of an external magnetic field. We focus on the regime of spin blockade, taking into account the spin orbit interaction and…
The electric dipole polarizabilities and hyperpolarizabilities for the lithium isotopes $^6$Li and $^7$Li in the ground state $2^2S$ and the excited states $2^2P$ and $3^2D$, as well as the leading resonance and dispersion long-range…
In this work, we present new ab initio coupled-cluster calculations of dipole-excited state properties of 8He based on the chiral effective field theory interaction 1.8/2.0 (EM). We focus on the dipole polarizability, and compare the…
An analytical representation for the potential energy curve for the ground state $X^1\Sigma^+$ of the hydrogen fluoride molecule (HF) is presented in the frame of the Born-Oppenheimer approximation. The analytical expression for the…
The multi-layer $S={1\over 2}$ square lattice Heisenberg antiferromagnet with up to 6 layers is studied via various series expansions. For the systems with an odd number of coupled planes, the ground-state energy, staggered magnetization,…
We demonstrate how ab initio cluster calculations including the full Coulomb vertex can be done in the basis of the localized, generalized Wannier orbitals which describe the low-energy density functional (LDA) band structure of the…
Only a few weakly-bound complexes containing the O2 molecule have been characterized by high resolution spectroscopy, no doubt due to the complications added by the oxygen molecule's unpaired electron spin. Here we report an extensive…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
This paper presents two new adiabatic, global potential energy surfaces (PESs) for the two lowest $^3A'$ and $^3A''$ electronic states of the O($^3P$)+H$_2$ system. For each of these states, ab initio electronic energies were calculated for…
Motivated by the controversy between quantum chemists and solid-state physicists, and by recent experimental results, spin-polarized density-functional (DFT) calculations are used to probe electron correlation in the Si(100) reconstructed…
The structure of $^6$Li, $^7$Li and $^{11}$Li nuclei is investigated in a model space which includes all configurations with oscillator energy up to $3\hbar\omega$ above the ground state configuration. The energy spectra and electromagnetic…
Triatomic molecule RaOH combines the advantages of laser-coolability and the spectrum with close opposite-parity doublets. This makes it a promising candidate for experimental study of the $\mathcal{P}$,$\mathcal{T}$-violation. Previous…
Motivated by a problem originating in the study of defect structures in nematic liquid crystals, we describe and study a numerical algorithm for the resolution of a Plateau-like problem. The energy contains the area of a two-dimensional…
The scalar and tensor components of the electric quadrupole (E2) polarizabilities of the first two excited states of all the alkali-metal atoms are determined. To validate the calculations, we have evaluated the ground state E2…