Related papers: Visualizing Complex-Valued Molecular Orbitals
Simulating curvature due to gravity through warped surfaces is a common visualization aid in Physics education. We reprise a recent experiment exploring orbital trajectories on a precise 3D-printed surface to mimic Newtonian gravity, and…
I have developed a code which allows images to be produced of a variety of interacting binaries for any system parameters. The resulting images are not only helpful in visualising the geometry of a given system but are also helpful in talks…
Photoelectron spectroscopy in intense laser fields has proven to be a powerful tool for providing detailed insights into molecular structure. The ionizing molecular orbital, however, has not been reconstructed from the photoelectron…
In this manuscript, we will introduce a recently developed program GPView, which can be used for wave function analysis and visualization. The wave function analysis module can calculate and generate 3D cubes for various types of molecular…
Using machine learning (ML) to recognize different phases of matter and to infer the entire phase diagram has proven to be an effective tool given a large dataset. In our previous proposals, we have successfully explored phase transitions…
Inducing and controlling the ultrafast molecular rotational dynamics using shaped laser fields is essential in numerous applications. Several approaches exist that allow following the coherent molecular motion in real-time, including…
Though the mediums for visualization are limited, the potential dimensions of a dataset are not. In many areas of scientific study, understanding the correlations between those dimensions and their uncertainties is pivotal to mining useful…
The Minkowski operators (addition and substraction of sets in vectorial spaces) has been extensively used for Computer Graphics and Image Processing to represent complex shapes. Here we propose to apply those mathematical concepts to extend…
Spin-bearing molecules are promising building blocks for quantum technologies as they can be chemically tuned, assembled into scalable arrays, and readily incorporated into diverse device architectures. In molecular systems, optically…
Molecules have various computational representations, including numerical descriptors, strings, graphs, point clouds, and surfaces. Each representation method enables the application of various machine learning methodologies from linear…
Quantum interference between multiple pathways in molecular photodissociation often results in angular momentum polarization of atomic products and this can give deep insight into fundamental physical processes. For dissociation of diatomic…
Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving that our…
We present a mathematically simple procedure for explaining and visualizing the dynamics of quantized transport in topological insulators. The procedure serves to illustrate and clarify the dynamics of topological transport in general, but…
Two-dimensional colloidal suspensions exposed to periodic external fields exhibit a variety of molecular crystalline phases. There two or more colloids assemble at lattice sites of potential minima to build new structural entities, referred…
We demonstrate to image asymmetric molecular orbitals via high-order harmonic generation in a one-color inhomogeneous field. Due to the broken inversion symmetry of the inhomogeneous field in space, the returning electrons with energy in a…
In a previous paper we introduced examples of Hamiltonian mappings with phase space structures resembling circle packings. It was shown that a vast number of periodic orbits can be found using special properties. We now use this information…
This study presents SALMON VR, a visualization program designed to visualize the time evolution of electronic density changes and vector potentials in virtual reality (VR) space. The time-series electronic density data computed by SALMON…
Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undoubted success, MO theory has well documented shortcomings,…
Interactive molecular graphics applications facilitate analysis of three dimensional protein structures. Naturally, non-interactive 2-D snapshots of the protein structures do not convey the same level of geometric detail. Several 2-D…
Single fluorescent molecules, behaving as ideal electric dipole emitters, are powerful nanoscopic probes of complex optical fields. Here, this property is exploited to precisely map the polarization and vectorial structure of tightly…