Related papers: C-Pol: Point charge perturbation scheme for mappin…
We apply relativistic many-body methods to compute static differential polarizabilities for transitions inside the ground-state hyperfine manifolds of monovalent atoms and ions. Knowing this transition polarizability is required in a number…
In the $GW$ approximation, the screened interaction $W$ is a non-local and dynamical potential that usually has a complex frequency dependence. A full description of such dependence is possible but often computationally demanding. For this…
Electron correlation and higher-order relativistic effects are probed in the evaluation of scalar and tensor static electric dipole (E1) polarizabilities ($\alpha_d$) of several even- and odd-parity states in cesium (Cs) using the…
We present the python package DiPolMol-Py, which can be used to calculate the rotational and hyperfine structure of $^2\Sigma$ molecules. The calculations can be performed in the presence of dc magnetic fields, dc electric fields and far…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
Large thermal fluctuations of the liquid phase obscure the weak macroscopic electric field that drives electrochemical reactions, rendering the extraction of reliable interfacial charge distributions from ab initio molecular dynamics…
We propose an innovative demodulation scheme for coherent detectors used in cosmic microwave background polarization experiments. Removal of non-white noise, e.g., narrow-band noise, in detectors is one of the key requirements for the…
We develop a new scheme for determining molecular partial atomic charges (PACs) with external electrostatic potential (ESP) closely mimicking that of the molecule. The PACs are the "minimal corrections" to a reference-set of PACs necessary…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected $O(N)$ scaling of that…
We study the efficient learnability of low-degree polynomial threshold functions (PTFs) in the presence of a constant fraction of adversarial corruptions. Our main algorithmic result is a polynomial-time PAC learning algorithm for this…
Our interest lies in the identification of hidden conducting permeable objects from measurements of the perturbed magnetic field in metal detection taken over range of low frequencies. The magnetic polarizability tensor (MPT) provides a…
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.…
Earlier, using phenomenological approach, we showed that in some cases polarizable models of condensed phase systems can be reduced to nonpolarizable equivalent models with scaled charges. Examples of such systems include ionic liquids,…
Introducing symmetry breaking in materials enables the emergence of functionalities. This can be microscopically and macroscopically driven by applying external stimuli such as mechanical stress, electric field, temperature, and chemical…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
We present a formalism for analyzing a full-sky temperature and polarization map of the cosmic microwave background. Temperature maps are analyzed by expanding over the set of spherical harmonics to give multipole moments of the two-point…