Related papers: Visualizing Complex-Valued Molecular Orbitals
Quantum-chemical multi-configurational methods are required for a proper description of static electron correlation, a phenomenon inherent to the electronic structure of molecules with multiple (near-)degenerate frontier orbitals. Here, we…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals. However, in the latter case, multiorbital…
We investigate the semiclassical mechanism of tunneling process in non-integrable systems. The significant role of complex-phase-space chaos in the description of the tunneling process is elucidated by studying a simple scattering map…
General quantum-mechanical description of relativistic particles and nuclei with spin 1/2 channeled in bent crystals is performed with the use of the cylindrical coordinate system. The previously derived Dirac equation in this system is…
Variational quantum algorithms have emerged as a powerful tool for harnessing the potential of near-term quantum devices to address complex challenges across quantum science and technology. Yet, the robust and scalable quantification of…
Scientific visualization tools tend to be flexible in some ways (e.g., for exploring isovalues) while restricted in other ways, such as working only on regular grids, or only on unstructured meshes (as used in the finite element method,…
We investigate quantum information processing and manipulations in disordered systems of ultracold atoms and trapped ions. First, we demonstrate generation of entanglement and local realization of quantum gates in a quantum spin glass…
We investigate the dynamics of angular momentum states for a single ultracold atom trapped in two dimensional systems of sided coupled ring potentials. The symmetries of the system show that tunneling amplitudes between different ring…
Biomolecule Visualization with Ellipsoidal Coarse-graining (BioVEC) is a tool for visualizing molecular dynamics simulation data while allowing coarse-grained residues to be rendered as ellipsoids. BioVEC reads in configuration files, which…
Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…
Dynamical maps describe general transformations of the state of a physical system, and their iteration can be interpreted as generating a discrete time evolution. Prime examples include classical nonlinear systems undergoing transitions to…
The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically…
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various…
Drawing and visualisation of molecular structures are some of the most common tasks carried out in structural glycobiology, typically using various software. In this perspective article, we outline developments in the computational tools…
In our previous paper, Real Polynomials with a Complex Twist [see http://archives.math.utk.edu/ICTCM/VOL28/A040/paper.pdf], we used advancements in computer graphics that allow us to easily illustrate more complete graphs of polynomial…
We propose an approach for studying quantum information and performing high resolution spectroscopy of rotational states of trapped molecular ions using an on-chip superconducting microwave resonator. Molecular ions have several advantages…
Chemists now routinely use software as part of their work. For example, virtual chemistry allows chemical reactions to be simulated. In particular, a selection of software is available for the visualisation of complex 3-dimensional…
In the field of quantum information science and technology, the representation and visualization of quantum states and related processes are essential for both research and education. In this context, a focus especially lies on ensembles of…
We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are…