With atomic systems, optically programmed trapping potentials have led to remarkable progress in quantum optics and quantum information science. Programmable trapping potentials could have a similar impact on studies of semiconductor quasi-particles, particularly excitons. However, engineering such potentials inside a semiconductor heterostructure remains an outstanding challenge and optical te...

Simplified models and empirical potentials are being increasingly used for the analysis of proteins, frequently augmenting or replacing molecular mechanics approaches. Recent folding simulations have employed potentials that, in addition to terms assuring proper polypeptide geometry, include only two noncovalent effects-hydrogen bonding and hydrophobicity, with extremely simple approximations t...

Ab initio electronic structure methods such as Møller-Plesset (MP) theory can be used to compute electron affinities (EAs) of molecules or clusters of molecules to reasonable accuracy (+/-a few tenths of an electron volt). For systems in which an electron is bound to a closed-shell neutral in a manner that primarily localizes the excess electron exterior to most of the electron density of the n...

Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces ionic crystals. Treating the ions as point charges, we systematically derive an formalism model systems increasing complexity, both neutral charged, with either open or periodic boundary conditions. This allows to correctly interpret results classical which are direc...

We have trained a deep (convolutional) neural network to predict the ground-state energy of an electron in four classes of confining two-dimensional electrostatic potentials. On randomly generated potentials, for which there is no analytic form for either the potential or the ground-state energy, the model was able to predict the ground-state energy to within chemical accuracy, with a median ab...

The interaction between two atoms in states with nonzero electronic orbital angular momenta is anisotropic and can be represented by a spherical tensor expansion. The authors derive expressions for the first order (electrostatic) and second order (dispersion and induction) anisotropic interaction coefficients in terms of the multipole moments and dynamic polarizabilities of the atoms and show t...

Accurate and fast evaluation of electrostatic interactions in molecular systems is one of the most challenging tasks in the rapidly advancing field of macromolecular chemistry and drug design. Electrostatic interactions are of crucial importance in biological systems. They are well represented by quantum mechanical methods; however, such calculations are computationally expensive. In this study...

Deciphering the structural determinants of protein-protein interactions (PPIs) is essential to gain a deep understanding of many important biological functions in the living cells. Computational approaches for the structural modeling of PPIs, such as protein-protein docking, are quite needed to complement existing experimental techniques. The reliability of a protein-protein docking method is d...

The Electrostatic Charging Laboratory for Interactions between Plasma and Spacecraft (ECLIPS) research vacuum chamber has recently been developed as part of the Autonomous Vehicle Systems at University Colorado Boulder. experimental spacecraft charging facility allows conducting experiments relevant to charged astrodynamics in a space-like environment. This paper discusses development, characte...