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Background forces are linear long-range interactions of the cantilever body with its surroundings that must be compensated for in order to reveal tip-surface force, the quantity of interest for determining material properties in atomic…
Ab initio quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating accurate expectation values of many-body wavefunctions. However, one of the major drawbacks that still hinders widespread QMC applications is the…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
The distribution of local charge excesses (DLC) in metallic alloys, previously obtained as a result of the analysis of order N electronic structure calculations, is derived from a variational principle. A phenomenological Charge Excess…
Injection from metallic electrodes serves as a main channel of charge generation in organic semiconducting devices and the quantum effect is normally regarded to be essential. We develop a dynamic approach based upon the surface hopping…
In the Standard Model of particle physics, the quarks and anti-quarks have fractional charge equal to $\pm1/3$ or $\pm2/3$ of the electron's charge. There has been a large number of experiments searching for fractional charge, isolatable,…
Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…
We study the effects of atomic beams harmonic vibrations of micro amplitudes and low frequencies on the mean atomic numbers of the detectors in atomic Mach-Zehnder interferometer, where the two atomic beams are in the same wave surface and…
We explore consequences of a hypothetical difference between active charges, which generate electric fields, and passive charges, which respond to them. A confrontation to experiments using atoms, molecules, or macroscopic matter yields…
The molecular dipole moment ($\boldsymbol{\mu}$) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra, as well as induction and long-range electrostatic interactions. Furthermore,…
A program RCFP will be presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. The list of quantities wich are supported by the present program includes the…
We have investigated the interactions of 1 A GeV 56Fe in nuclear emulsion. We measured the charge and the angular distributions of single and multiple charged relativistic particles emitted from peripheral interactions. We investigate a…
We present an ab initio method of calculation of isotope shift and relativistic shift in atoms with a few valence electrons. It is based on an energy calculation involving combination of the configuration interaction method and many-body…
Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities, directly from compositions and geometries of atomic…
The dynamic atomic polarizability describes the response of the atom to incoming electromagnetic radiation. The functional form of the imaginary part of the polarizability for small driving frequencies omega has been a matter of…
Metal-organic frameworks (MOFs) have emerged as promising materials for various applications due to their unique structural properties and versatile functionalities. This study presents a comprehensive investigation of machine learning…
Magneto-acoustic waves in partially ionized plasmas are damped due to elastic collisions between charged and neutral particles. Here, we use a linearized two-fluid model to describe the influence of this collisional interaction on the…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
We use the relativistic Hartree-Fock method, many-body perturbation theory and configuration-interaction method to calculate the dependence of atomic transition frequencies on the fine structure constant, alpha. The results of these…