Related papers: Computing Hydrogen Tunneling Splittings with Nucle…
This paper presents results of numerical simulations of electron tunneling through water that extend our previous calculations on such systems in several ways. First, a tip-substrate configuration is used; second, calculations are carried…
Approximate natural orbitals are investigated as a way to improve a Monte Carlo configuration interaction (MCCI) calculation. We introduce a way to approximate the natural orbitals in MCCI and test these and approximate natural orbitals…
The hydroxyl radical, OH, is an important component of many natural and technological plasmas but there is little available information on processes involving its collisions with low-energy electrons. Low-energy electron collisions with OH…
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…
Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…
Electron-molecule collisions play a central role in both natural processes and modern technological applications, particularly in plasma processing. Conventional computational strategies such as the R-matrix method have been widely adopted…
Many astrophysical explosions, such as type Ia supernovae, classical novae, and X-ray bursts, are dominated by thermonuclear runaway. To model these processes accurately, one must evolve nuclear reactions concurrently with hydrodynamics. We…
We show that two-particle interferences can be used to probe the nuclear motion in a doubly-excited hydrogen molecule. The dissociation of molecular hydrogen by electron impact involves several decay channels, associated to different…
We calculate the non-linear tunneling current through a molecule with two electron-accepting orbitals which interact with an intramolecular vibration. We investigate the interplay between Coulomb blockade and non-equilibrium…
We use density functional methods to identify the atomic configurations of H and D atoms trapped by O impurities and embedded in bulk Nb. We calculate the double-well potential for O-H and O-D impurities, wave functions, and tunnel…
Heavy Ion Collisions (HIC) represent a unique tool to probe the in-medium nuclear interaction in regions away from saturation. In this report we present a selection of new reaction observables in dissipative collisions particularly…
A novel method based on Fast Neutron Resonance Transmission Radiography is proposed for non-destructive, quantitative determination of the weight percentages of oil and water in cores taken from subterranean or underwater geological…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
The methods used in the evaluation of the neutrino-nucleus cross section are reviewed. Results are shown for a variety of targets of practical importance. Many of the described reactions are accessible in future experiments with neutrino…
A multidimensional semiclassical method for calculating tunneling splittings in vibrationally excited states of molecules using Cartesian coordinates is developed. It is an extension of the theory by Mil'nikov and Nakamura [$\textit{ J.…
Metal hydrides are promising candidates for hydrogen storage applications. From a materials discovery perspective, an accurate, efficient computational workflow is urgently required that can rapidly analyze/predict thermodynamic properties…
Accurate numerical solutions for the Schr\"odinger equation are of utmost importance in quantum chemistry. However, the computational cost of current high-accuracy methods scales poorly with the number of interacting particles. Combining…
We suggest an architecture for quantum computing with spin-pair encoded qubits in silicon. Electron-nuclear spin-pairs are controlled by a dc magnetic field and electrode-switched on and off hyperfine interaction. This digital processing is…
Addressing both dynamic and static correlation accurately is a primary goal in electronic structure theory. Non-orthogonal configuration interaction (NOCI) is a versatile tool for treating static correlation, offering chemical insights by…