Related papers: Molecular structure refinement by direct fitting o…
The time-dependent Schrodinger equation of a many particle spin system consisting of an electron in a quantum dot interacting with the spins of the nuclei (N) in the dot due to hyperfine interaction is solved exactly for a given arbitrary…
We present a theoretical study of the impact of an electric field combined with a magnetic field on the rotational dynamics of open shell diatomic molecules. Within the rigid rotor approximation, we solve the time-independent Schr\"odinger…
Electrical control of spins at the nanoscale offers significant architectural advantages in spintronics, because electric fields can be confined over shorter length scales than magnetic fields. Thus, recent demonstrations of electric-field…
The nuclear spin is a prime candidate for quantum information applications due to its weak coupling to the environment and inherently long coherence times. However, this weak coupling also challenges the addressability of the nuclear spin.…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
Introduction: molecular geometry, the three-dimensional arrangement of atoms within a molecule, is fundamental to understanding chemical reactivity, physical properties, and biological activity. The prevailing models used to describe…
The paper presents numerical simulations performed on dielectric properties of two-dimensional binary composites on eleven regular space filling tessellations. First, significant contributions of different parameters, which play an…
Dynamic trajectories can be modeled with a Markov State Model (MSM). The reduction of continuous space coordinates to discretized coordinates can be done by statistical binning process. In addition to that, the transition probabilities can…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
Electromagnetic fields with complex spatial variation routinely arise in Nature. We study the response of a small molecule to monochromatic fields of arbitrary three-dimensional geometry. First, we consider the allowed configurations of the…
We consider problems related to initial meshing and adaptive mesh refinement for the electromagnetic simulation of various structures. The quality of the initial mesh and the performance of the adaptive refinement are of great importance…
An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…
We present a novel scheme for the appearance of Stochastic Resonance when the dynamics of a Brownian particle takes place in a confined medium. The presence of uneven boundaries, giving rise to an entropic contribution to the potential, may…
The evolution of the scanning modules for scanning transmission electron microscopes (STEM) has realized the possibility to generate arbitrary scan pathways, an approach currently explored to improve acquisition speed and to reduce electron…
Electronic spin superposition states enable nanoscale sensing through their sensitivity to the local environment, yet their sensitivity to vibrational motion also limits their coherence times. In molecular spin systems, chemical tunability…
This dissertation studies spin squeezing, entanglement and decoherence in large ensembles of cold, trapped alkali atoms with hyperfine spin f interacting with optical fields. Restricting the state of each atom to a qutrit embedded in the…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom.…
Controlling quantum spins using electric rather than magnetic fields promises significant architectural advantages for developing quantum technologies. In this context, spins in molecular nanomagnets offer tunability of spin-electric…
We propose a powerful extension to combined molecular and spin dynamics that fully captures the coupling between the atomic and spin subsystems via spin-orbit interactions. Its foundation is the inclusion of the local magnetic anisotropies…