Related papers: Visualizing Complex-Valued Molecular Orbitals
An introduction to the Quantum Chemistry Package (QCP), implemented in the computer algebra system Maple, is presented. The QCP combines sophisticated electronic structure methods and Maple's easy-to-use graphical interface to enable…
In this paper, we introduce complex functional maps, which extend the functional map framework to conformal maps between tangent vector fields on surfaces. A key property of these maps is their orientation awareness. More specifically, we…
We present a novel smart visibility system for visualizing crowded volumetric data containing many object instances. The presented approach allows users to form groups of objects through membership predicates and to individually control the…
A molecule can be optically accelerated to rotate unidirectionally at a frequency of a few terahertzes which is many orders higher than the classical mechanical rotor. Such a photon-induced ultrafast molecular unidirectional rotation has…
To manipulate orbital angular momentum (OAM) carried by light beams, there is a great interest in designing various optical elements from the deep-ultraviolet to the microwave. Normally, the OAM variation introduced by optical elements can…
Optical beams with a new and distinctive type of helicity have become the subject of much recent interest. While circularly polarised light comprises photons with spin angular momentum, these optically engineered 'twisted beams' (optical…
A large body of knowledge about magnetism is attained from models of interacting spins, which usually reside on magnetic ions. Proposals beyond the ionic picture are uncommon and seldom verified by direct observations in conjunction with…
The $\alpha$-$T_3$ system undergoes a topological phase transition(TPT) between two distinct quantum spin-Hall phases across $\alpha=0.5$ when the spin-orbit interaction of Kane-Mele type is taken into consideration. As a hallmark of such a…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…
The rapidly rotational motion of C$_{60}$ molecules provides us with an ingenious way to test Mashhoon's spin-rotation coupling. The spin-rotation coupling of electrons in the rotating C$_{60}$ molecule is considered in the present letter.…
In recent years, machine learning (ML) has gained significant popularity in the field of chemical informatics and electronic structure theory. These techniques often require researchers to engineer abstract "features" that encode chemical…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…
Membrane particles such as proteins and lipids organize into zones that perform unique functions. Here, I introduce a topological and category-theoretic framework to represent particle and zone intra-scale interactions and inter-scale…
Protein-ligand scoring is an important step in a structure-based drug design pipeline. Selecting a correct binding pose and predicting the binding affinity of a protein-ligand complex enables effective virtual screening. Machine learning…
The interaction between spins in coupled quantum dots is revealed in distinct fine structure patterns in the measured optical spectra of InAs/GaAs double quantum dot molecules containing zero, one, or two excess holes. The fine structure is…
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
Making quantum mechanical equations and concepts come to life through interactive simulation and visualization are commonplace for augmenting learning and teaching. However, graphical visualizations nearly always exhibit a set of hard-coded…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
Fully internal and motional state controlled and individually manipulable polar molecules are desirable for many quantum science applications leveraging the rich state space and intrinsic interactions of molecules. While prior efforts at…
In understanding and redesigning the function of proteins in modern biochemistry, protein engineers are increasingly focusing on exploring regions in proteins called loops. Analyzing various characteristics of these regions helps the…