Related papers: Systematic trends in electronic properties of alka…
The Large Hadron Collider, LHC, though meant for discovery, will provide enough data from early phase to also perform various studies of Standard Model processes in as yet unexplored kinematic regions. Precision measurements of the…
The electric dipole polarizabilities of $^3$H, $^3$He, and $^4$He are calculated directly using the Schr\"odinger equation with the latest generation of two- and three-nucleon interactions. These polarizabilities are necessary in order to…
Recent breakthroughs in vacancy-ordered double perovskite hydride materials have underscored their significant potential for integration into next-generation high-capacity hydrogen energy storage systems. We perform extensive first…
The structural, electronic, lattice dynamics, electron-phonon coupling, and superconducting properties of the alkali-metal hydride RbH, metalized through electron-doping by the construction of the solid-solution Rb$_{1-x}$Sr$_x$H, are…
The role of inhomegeneity in determining the properties of correlated electron systems is poorly understood because of the dearth of structural probes of disorder at the nanoscale. Advances in both neutron and x-ray scattering…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
The electric field dielectric polarization-based separations mechanism represents a novel method for separating solutions at small length scales. An electric field gradient with a maximum strength of $\mathrm{0.4~MV/m}$ applied across a…
HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium chlorides, we performed systematic searches for all stable…
The energetics and transport properties of the polaron in the anisotropic surface over liquid helium are investigated. The localization radii and the energy of the ground and excited states are calculated using the variational method within…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Surprisingly large spontaneous electric dipole moments recently observed in homonuclear niobium clusters below 100 K (Moro el. al. Science 300, 1265 (2003)) are explained using first-principles electronic structure calculations. The…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
We investigate the parity ($\mathcal{P}$) and time-reversal ($\mathcal{T}$) symmetry violating effects in the CdH molecule and perform the relativistic coupled-cluster calculation of the molecular parameters- $E_\text{eff}$, $W_\text{s}$…
Quantitative description of reaction mechanisms in aqueous phase electrochemistry requires experimental characterization of local water structure at the electrode/aqueous interface and its evolution with changing potential. Gaining such…
Electronic decoherence processes in trans-polyacetylene oligomers are considered by explicitly computing the time dependent molecular polarization from the coupled dynamics of electronic and vibrational degrees of freedom in a mean-field…
Rejuvenation of hydrodynamic transport in solids provides a new window to study collective motion of electrons, where electrons behave like a viscous fluid akin to classical liquids. Experimental observations of such exotic states have not…
Quantum two-level systems (TLSs) intrinsic to glasses induce decoherence in many modern quantum devices, such as superconducting qubits. Although the low-temperature physics of these TLSs is usually well-explained by a phenomenological…
We supplement our previous observations of the shell effect in alkali-metal nanowires (Li, Na, K) with data extended to the heavy alkalis Rb and Cs. Our observations include: i) a non-monotonous dependence of conductance-histogram peak…
The electric dipole moment of an electron (eEDM) is one of the sensitive probes of physics beyond the standard model. The possible existence of the eEDM gives rise to an experimentally observed energy shift, which is proportional to the…