Related papers: Visualizing Complex-Valued Molecular Orbitals
Many suspensions contain particles with complex shapes that are affected not only by hydrodynamics, but also by thermal fluctuations, internal kinematic constraints and other long-range non-hydrodynamic interactions. Modeling these systems…
Visualizations of set systems frequently use enclosing geometries for the sets in combination with reduced representations of the elements, such as short text labels, small glyphs, or points. Hence they are generally unable to adequately…
Complex plasmas are low-temperature plasmas that contain micrometer-size particles in addition to the neutral gas particles and the ions and electrons that make up the plasma. The microparticles interact strongly and display a wealth of…
Programmable optical circuits form a key part of quantum technologies today, ranging from transceivers for quantum communication to integrated photonic chips for quantum information processing. As the size of such circuits is increased,…
We have applied Google's TensorFlow deep learning toolkit to recognize the visualized results of the fragment molecular orbital (FMO) calculations. Typical protein structures of alpha-helix and beta-sheet provide some characteristic…
Classical topological concepts are applied to understand high performance computing simulations of molecules writhing in three dimensional space. These simulations produce peta-bytes of floating point data, to describe 3 dimensional changes…
We present a new molecular-dynamics algorithm for integrating the equations of motion for a system of particles interacting with mixed continuous/impulsive forces. This method, which we call Impulsive Verlet, is constructed using operator…
Multivariate spatial data plays an important role in computational science and engineering simulations. The potential features and hidden relationships in multivariate data can assist scientists to gain an in-depth understanding of a…
Light beams carrying orbital angular momentum (OAM) possess an unbounded set of orthogonal modes, offering significant potential for optical communication and security. However, exploiting OAM beams in space has been hindered by the lack of…
The paper studies spin-orbit interaction (i.e. the effect the spin has on the particle's trajectory in a magnetic field) as a model of quantum computation. The two-level spin quantum system is examined using the stochastic mechanics…
Encoding a dimension in the internal degree of freedom of an atom provides an interesting tool for quantum simulation, facilitating the realization of artificial gauge fields. We propose an extension of the synthetic dimension toolbox,…
Through extensive molecular simulations we determine a phase diagram of attractive, flexible polymer chains in two and three dimensions. A surprisingly rich collection of distinct crystal morphologies appear, which can be finely tuned…
Principal Component Analysis (PCA) and other multi-variate models are often used in the analysis of "omics" data. These models contain much information which is currently neither easily accessible nor interpretable. Here we present an…
Freezing of charged colloids on square or triangular two-dimensional periodic substrates has been recently shown to realize a rich variety of orientational orders. We propose a theoretical framework to analyze the corresponding structures.…
We present the specification for a modeling language, VoxML, which encodes semantic knowledge of real-world objects represented as three-dimensional models, and of events and attributes related to and enacted over these objects. VoxML is…
A complex-valued convolutional network (convnet) implements the repeated application of the following composition of three operations, recursively applying the composition to an input vector of nonnegative real numbers: (1) convolution with…
Solid state spin qubits are promising candidates for quantum information processing, but controlled interactions and entanglement in large, multi-qubit systems are currently difficult to achieve. We describe a method for programmable…
The generation of continuous-variable multipartite entangled states is important for several protocols of quantum information processing and communication, such as one-way quantum computation or controlled dense coding. In this article we…
Vector beams (VBs) are fully polarized beams with spatially varying polarization distributions, and they have found widespread use in numerous applications such as microscopy, metrology, optical trapping, nano-photonics, and communications.…
Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…