Related papers: Visualizing Complex-Valued Molecular Orbitals
Emerging machine learning interatomic potentials (MLIPs) offer a promising solution for large-scale accurate material simulations, but stringent tests related to the description of vibrational dynamics in molecular crystals remain scarce.…
Large-scale numerical simulations of planetary interiors require dedicated visualization algorithms that are able to efficiently extract a large amount of information in an interactive and user-friendly way. Here we present a software…
A rigorous quantum description of molecular dynamics with a particular emphasis on internal observables is developed accounting explicitly for kinetic couplings between nuclei and electrons. Rotational modes are treated in a genuinely…
Tracing the modifications of molecules in surface chemical reactions benefits from the possibility to image their orbitals. While delocalized frontier orbitals with {\pi}-character are imaged routinely with photoemission orbital tomography,…
We develop multiple view visualization of higher dimensional data. Our work was chiefly motivated by the need to extract insight from four dimensional Quantum Chromodynamic (QCD) data. We develop visualization where multiple views,…
A review is given of phase properties in molecular wave functions, composed of a number of (and, at least, two) electronic states that become degenerate at some nearby values of the nuclear configuration. Apart from discussing phases and…
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…
We propose that a system of colloidal particles interacting with a honeycomb array of optical traps that each contain three wells can be used to realize a fully packed loop model. One of the phases in this system can be mapped to Baxter's…
This research applies concepts from algorithmic probability to Boolean and quantum combinatorial logic circuits. A tutorial-style introduction to states and various notions of the complexity of states are presented. Thereafter, the…
Advances in vectorial polarisation-resolved imaging are bringing new capabilities to applications ranging from fundamental physics through to clinical diagnosis. Imaging polarimetry requires determination of the Mueller matrix (MM) at every…
We develop the idea of employing localization systems of Boolean coverings, associated with measurement situations, in order to comprehend structures of Quantum Observables. In this manner, Boolean domain observables constitute structure…
Limits and characteristic periods of variations in orbital elements of planets were studied by numerical integration of equations of motion. Interrelations between the characteristic periods of variations in orbital elements of some planets…
Molecular spin clusters are mesoscopic systems whose structural and physical features can be tailored at the synthetic level. Besides, their quantum behavior is directly accessible in laboratory and their magnetic properties can be…
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such…
We coincidently measure the molecular frame photoelectron angular distribution and the ion sum-momentum distribution of single and double ionization of CO molecules by using circularly and elliptically polarized femtosecond laser pulses,…
Complex oxide interfaces have been one of the central focuses in condensed matter physics and material science. Over the past decade, aberration corrected scanning transmission electron microscopy and spectroscopy has proven to be…
Optically connecting quantum bits can effectively reduce decoherence and facilitate long-distance communication. Optically addressable spin-bearing molecules have been demonstrated to have a good potential for quantum computing. In this…
The use of plane wave approximation in molecular orbital tomography via high-order harmonic generation has been questioned since it was proposed, owing to the fact that it ignores the essential property of the continuum wave function. To…
Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…
Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry, and materials science, but limited by the cost of accurate and precise simulations. In settings involving many simulations, machine…