Related papers: Electronic structure of the Magnesium hydride mole…
The electronic structure of the ICl+ molecular ion is investigated by using high-level multireference configuration interaction (MRCI) method. To improve computational accuracy, Davidson corrections, spin-orbit coupling (SOC), and…
The bound state in the system of three protons and an electron (pppe) under a homogeneous strong magnetic field where the protons are situated in the vertices of an equilateral triangle perpendicular to the magnetic field lines is found. It…
The electronic structure of the lithium atom in a strong magnetic field 0 <= gamma <= 10 is investigated. Our computational approach is a full configuration interaction method based on a set of anisotropic Gaussian orbitals that is…
The quantum mechanics of two-electron systems is reviewed, starting with the ground state of the helium atom and helium-like ions, with central charge $Z\ge 2$. For Z=1, demonstrating the stability of the negative hydrogen ion, H$^-$,…
We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate…
We present two generalized hybrid kinetic-Hall magnetohydrodynamics (MHD) models describing the interaction of a two-fluid bulk plasma, which consists of thermal ions and electrons, with energetic, suprathermal ion populations described by…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
We present a study of hydrogen at pressures higher than molecular dissociation using the Coupled Electron-Ion Monte Carlo method. These calculations use the accurate Reptation Quantum Monte Carlo method to estimate the electronic energy and…
We study a hybrid quantum system composed of an ion and an electric dipole. We show how a trapped ion can be used to measure the small electric field generated by a classical dipole. We discuss the application of this scheme to measure the…
The electronic structure of six low-lying electronic states of scandium hydride, $X\,{}^{1}\Sigma^+$, $a\,{}^{3}\Delta$, $b\,{}^{3}\Pi$, $A\,{}^{1}\Delta$ $c\,{}^{3}\Sigma^+$, and $B\,{}^{1}\Pi$, is studied using multi-reference…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
Polymer-based nanocomposite dielectrics are expected to become essential in future generations of high voltage electrical insulation. However, the physics behind their performance is not yet understood. Here we investigate electronic…
Trapping of microparticles and aerosols is of great interest for physics and chemistry. We report microparticle trapping in multipole linear Paul trap geometries, operating under Standard Ambient Temperature and Pressure (SATP) conditions.…
We design dipolar quantum many-body Hamiltonians that will facilitate the realization of exotic quantum phases under current experimental conditions achieved for polar molecules. The main idea is to modulate both single-body potential…
In framework of a variational method the molecular ion $H_2^+$ in a magnetic field is studied. An optimal form of the vector potential corresponding to a given magnetic field (gauge fixing) is chosen variationally. It is shown that for any…
We report the sympathetic cooling and Coulomb crystallization of molecular ions above the surface of an ion-trap chip. N$_2^+$ and CaH$^+$ ions were confined in a surface-electrode radiofrequency ion trap and cooled by the interaction with…
We present state-selective measurements on the NH$_2^{+}$ + H$^{+}$ and NH$^{+}$ + H$^{+}$ + H dissociation channels following single-photon double ionization at 61.5 eV of neutral NH$_{3}$, where the two photoelectrons and two cations are…
We report the magnetic confinement of neutral, ground state hydroxyl radicals (OH) at a density of $\sim3\times10^{3}$ cm$^{-3}$ and temperature of $\sim$30 mK. An adjustable electric field of sufficient magnitude to polarize the OH is…
Dimethylammonium magnesium formate, [(CH$_3$)$_2$NH$_2$][Mg(HCOO)$_3$] or DMAMgF, is a model to study high temperature hybrid perovskite-like dielectrics. This compound displays a phase transition from para to ferroelectric at about 260~K.…
Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties, and require solving the…