Related papers: GPView: a program for wave function analysis and v…
In this paper we design and use two Deep Learning models to generate the ground and excited wavefunctions of different Hamiltonians suitable for the study the vibrations of molecular systems. The generated neural networks are trained with…
This work shows the use of a two-dimensional Gabor wavelets in image processing. Convolution with such a two-dimensional wavelet can be separated into two series of one-dimensional ones. The key idea of this work is to utilize a Gabor…
IVISIT is a generic interactive visual simulation tool that is based on Python/Numpy and can be used for system simulation, parameter optimization, parameter management, and visualization of system dynamics as required, for example,for…
Interactive photorealistic rendering of 3D anatomy is used in medical education to explain the structure of the human body. It is currently restricted to frontal teaching scenarios, where even with a powerful GPU and high-speed access to a…
This research applies concepts from algorithmic probability to Boolean and quantum combinatorial logic circuits. A tutorial-style introduction to states and various notions of the complexity of states are presented. Thereafter, the…
PESummary is a Python software package for processing and visualising data from any parameter estimation code. The easy to use Python executable scripts and extensive online documentation has resulted in PESummary becoming a key component…
With new catalogues arriving such as the Gaia DR1, containing more than a billion objects, new methods of handling and visualizing these data volumes are needed. In visualization, one problem is that the number of datapoints can become so…
In this introductory review, we focus on applications of quantum computation to problems of interest in physics and chemistry. We describe quantum simulation algorithms that have been developed for electronic-structure problems,…
A program to calculate the three-particle hyperspherical brackets is presented. Test results are listed and it is seen that the program is well applicable up to very high values of the hypermomentum and orbital momenta. The listed runs show…
Scientific data sets continue to increase in both size and complexity. In the past, dedicated graphics systems at supercomputing centers were required to visualize large data sets, but as the price of commodity graphics hardware has dropped…
We present FlowMO: an open-source Python library for molecular property prediction with Gaussian Processes. Built upon GPflow and RDKit, FlowMO enables the user to make predictions with well-calibrated uncertainty estimates, an output…
The desired interference required for quantum computing may be modified by the wave function oscillations for the implementation of quantum algorithms[Phys.Rev.Lett.84(2000)1615]. To diminish such detrimental effect, we propose a scheme…
This preprint presents a web app (essentially a web page-based program) with which two or more users (peers) can view and handle 3D molecular structures in a concurrent, interactive way through their web browsers. This means they can share…
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…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
Visual Molecular Dynamics (VMD) is one of the most widely used molecular graphics software in the community of theoretical simulations. So far, however, it still lacks a graphical user interface (GUI) for molecular manipulations when doing…
We present a web-based software tool, the Virtual Quantum Optics Laboratory (VQOL), that may be used for designing and executing realistic simulations of quantum optics experiments. A graphical user interface allows one to rapidly build and…
Binary systems of two compact objects circularize and spiral toward each other via the emission of gravitational waves. The coupling of the spins of each object with the orbital angular momentum causes the orbital plane to precess, which…
The collection of gravitational waves (GWs) that are either too weak or too numerous to be individually resolved is commonly referred to as the gravitational-wave background (GWB). A confident detection and model-driven characterization of…
We present a framework for efficiently performing Monte Carlo wave-function simulations in cavity QED with moving particles. It relies heavily on the object-oriented programming paradigm as realised in C++, and is extensible and applicable…