Related papers: Dipole moments from atomic-number-dependent potent…
Molecular dipole moment in liquid water is an intriguing property, partly due to the fact that there is no unique way to partition the total electron density into individual molecular contributions. The prevailing method to circumvent this…
We compute the nuclear Schiff moments of the diamagnetic atoms $^{129}$Xe, $^{199}$Hg, and $^{225}$Ra in multireference covariant density functional theory. Beyond-mean-field correlations, arising from symmetry restoration and shape mixing,…
Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the DC conductance of nanoscale junctions. The correction pertains to the conductance calculated in the…
Force field have for decades proven to be an indispensable tool for molecular simulations which are out of reach for ab-initio methods. Recent efforts to improve the accuracy of these simulations have focused on the inclusion of many-body…
We present analysis of a system of three two-level atoms interacting with each other through the dipole-dipole interaction. The interaction manifests between excited state of one of the atoms and the ground state of its nearest neighbour.…
Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…
We report the first fully general numerical calculation of the neutron and electron dipole moments, including the seven significant phases. We find that there are major regions in the parameter space where none of the phases are required to…
Within the framework of quantization of the macroscopic electromagnetic field, equations of motion and an effective Hamiltonian for treating both the resonant dipole-dipole interaction between two-level atoms and the resonant atom-field…
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an…
Postulating the existence of a fnite-mass mediator of T,P-odd coupling between atomic electrons and nucleons we consider its effect on permanent electric dipole moment (EDM) of diamagnetic atoms. We present both numerical and analytical…
The mean-field dynamics of a molecule with an induced dipole moment (e.g., a homonuclear diatomic molecule) in a deterministic and a stochastic (fluctuating) electric field is solved to obtain the decoherence properties of the system. The…
We present results of the first experiment to probe for the electric dipole moment (EDM) of the electron using an $\Omega$-doublet state in a polar molecule. If the molecule is both massive and has a large molecular-fixed frame dipole…
This is a resource paper concerning enhancement of observable time-reversal breaking effects by nuclear structure, aimed at AMO experimentalists. It's intended to support a white paper by providing some orientation on what can be said about…
Proposals for quantum computing using rotational states of polar molecules as qubits have previously considered only diatomic molecules. For these the Stark effect is second-order, so a sizable external electric field is required to produce…
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in…
Electric charge density in a metallic nanoparticle fluctuates due to inhomogeneities of various kinds. While in the bulk these fluctuations are compensated via Thomas--Fermi screening, residual surface charges give rise to a permanent…
We perform model-independent analyses extracting limits for the electric dipole moment of the electron and the P,T-odd scalar-pseudoscalar (S-PS) nucleon-electron coupling from the most recent measurements with atoms and molecules. The…
Electrostatic interactions play a fundamental role in the structure and function of proteins. Due to ionizable amino acid residues present on the solvent-exposed surfaces of proteins, the protein charge is not constant but varies with the…
The dipole moments of the leptons and quarks are matrices in flavor space, which can potentially reveal as much about the flavor structure of the theory as do the mass matrices. The off-diagonal elements of the dipole matrices lead to…
At model water--vapor and water--solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that such ordering leads to an electric…