Related papers: Visualizing Complex-Valued Molecular Orbitals
Particles in a dusty plasma crystal disturbed by a shock wave are tracked using a three-mode interacting multiple model approach. Color-coded mode probabilities are used to visualize the shock wave propagation through the crystal.
Structured light is attracting significant attention for its diverse applications in both classical and quantum optics. The so-called vector vortex beams display peculiar properties in both contexts due to the non-trivial correlations…
This paper investigates subcycling of particle orbits in variational, geometric particle-in-cell methods addressing the Vlasov--Maxwell system in magnetized plasmas. The purpose of subcycling is to allow different time steps for different…
Computation of biological processes creates great promise for everyday life and great challenges for physical scientists. Simulations of molecular dynamics appeal to biologists as a natural extension of structural biology. Once biologists…
We investigate the inclusion of variable spins in electronic structure quantum Monte Carlo, with a focus on diffusion Monte Carlo with Hamiltonians that include spin-orbit interactions. Following our previous introduction of fixed-phase…
Understanding the behaviour of biological systems requires a complex setting of in vitro and in vivo experiments, which attracts high costs in terms of time and resources. The use of mathematical models allows researchers to perform…
Correlated electron molecular orbital (CEMO) materials host emergent electronic states built from molecular orbitals localized over clusters of transition metal ions, yet have historically been discovered sporadically and generally been…
We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Our…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
We propose an approach to sensitively probe the chirality of molecules by measuring their coherent optical absorption spectra. It is shown that quantum dynamics of the cyclic three-level chiral molecules driven by appropriately-designed…
A doped semiconductor double-quantum-dot molecule is proposed as a qubit realization. The quantum information is encoded in the electron spin, thus benefiting from the long relevant decoherence times; the enhanced flexibility of the…
Perfect (optical) vortices (PVs) have the mooted ability to encode orbital angular momentum (OAM) onto the field within a well-defined annular ring. Although this makes the near-field radial profile independent of OAM, the far-field radial…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
Traditional visualisations are designed to be shown on a flat surface (screen or page) but most data is not "flat". For example, the surface of the earth exists on a sphere, however, when that surface is presented on a flat map, key…
We propose a variational scheme to represent composite quantum systems using multiple parameterized functions of varying accuracies on both classical and quantum hardware. The approach follows the variational principle over the entire…
Optical control of polyatomic molecules promises new opportunities in precision metrology, fundamental chemistry, quantum information, and many-body science. Contemporary experimental and theoretical efforts have mostly focused on cycling…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from correlated wavefunctions is discussed in terms of reduced $n$-particle density matrices.…
We present a light and fast, public available, ray-tracer {\tt Splotch} software tool which supports the effective visualization of cosmological simulations data. We describe the algorithm it relies on, which is designed in order to deal…
Representations of atomic orbitals based on Monte-Carlo (MC) approaches are not always correct when using various sets of orthogonal coordinates other than Cartesian coordinates. The analysis proposed here gives elements for a proper use of…