Related papers: Visualizing Complex-Valued Molecular Orbitals
Despite the success of deep learning methods in quantum chemistry, their representational capacity is most often confined to neutral, closed-shell molecules. However, real-world chemical systems often exhibit complex characteristics,…
The Monte Carlo simulation of the dynamics of complex molecules produces trajectories with a large number of different configurations to sample configuration space. It is expected that these configurations can be classified into a small…
We examine several currently used techniques for visualizing complex-valued functions applied to modular forms. We plot several examples and study the benefits and limitations of each technique. We then introduce a method of visualization…
In this work we show how constructing Wigner functions of heterogeneous quantum systems leads to new capability in the visualization of quantum states of atoms and molecules. This method allows us to display quantum correlations…
Machine-learning techniques are evolving into a subsidiary tool for studying phase transitions in many-body systems. However, most studies are tied to situations involving only one phase transition and one order parameter. Systems that…
Condensed-phase spectral line shapes encode the strength and timescale of interactions between molecules and their environments, yet these ideas are often difficult to introduce at the undergraduate level due to their reliance on formal…
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic…
This paper presents a new technique for the virtual reality (VR) visu-alization of complex volume images obtained from computer tomography (CT) and Magnetic Resonance Imaging (MRI) by combining three-dimensional (3D) mesh processing and…
In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here we reveal their potential as quantum…
We report the development of a user-friendly nano-visualization software program which can acquaint high-school students with nanotechnology. The visual introduction to atoms and molecules, which are the building blocks of this technology,…
We establish a hierarchical ordering of periodic orbits in a strongly coupled multidimensional Hamiltonian system. Phase space structures can be reconstructed quantitatively from the knowledge of periodic orbits alone. We illustrate our…
High harmonic generation in the interaction of femtosecond lasers with atoms and molecules opens the path to molecular orbital tomography and to probe the electronic dynamics with attosecond-{\AA}ngstr\"{o}m resolutions. Molecular orbital…
The present contribution suggests the use of a multidimensional scaling (MDS) algorithm as a visualization tool for manifold-valued elements. A visualization tool of this kind is useful in signal processing and machine learning whenever…
The simultaneous treatment of static and dynamical correlations in strongly-correlated electron systems is a critical challenge. In particular, finding a universal scheme for identifying a single-particle orbital basis that minimizes the…
We introduce an electronic structure based representation for quantum machine learning (QML) of electronic properties throughout chemical compound space. The representation is constructed using computationally inexpensive ab initio…
This paper describes the method of visualization of periodic constituents and instability areas in series of measurements, being based on the algorithm of smoothing out and concept of one-dimensional cellular automata. A method can be used…
The state of quantum systems, their energetics, and their time evolution is modeled by abstract operators. How can one visualize such operators for coupled spin systems? A general approach is presented which consists of several shapes…
A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements of numerical methods and may lead…
The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not correspond to any physical observable and thus cannot be…
Vision-language models (VLMs) are powerful but remain opaque black boxes. We introduce the first framework for transparent circuit tracing in VLMs to systematically analyze multimodal reasoning. By utilizing transcoders, attribution graphs,…