Related papers: GPView: a program for wave function analysis and v…
Oceans play a big role in the nature of our planet, about $ 70 \% $ of our earth is covered by water. Strong currents are transporting warm water around the world making life possible, and allowing us to harvest its power producing energy.…
In the modern drug discovery process, medicinal chemists deal with the complexity of analysis of large ensembles of candidate molecules. Computational tools, such as dimensionality reduction (DR) and classification, are commonly used to…
WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] and Part II [Comp. Phys. Comm. 228, 229-244 (2018)] which dealt with quantum…
We have analyzed with pedagogical purposes the relation of the total densities of states (TDOS/PDOS/OPDOS) and molecular orbital diagrams (MOD) for single and isolated molecules of Water and Nitrogen. We use a calculation level HF/6-311G,…
Particle-based representations of radiance fields such as 3D Gaussian Splatting have found great success for reconstructing and re-rendering of complex scenes. Most existing methods render particles via rasterization, projecting them to…
The molecular simulations solve the equation of motion of molecular systems, making 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have a great potential in drug discovery because they can realistically…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
Data visualization is a fundamental tool in genomics research, enabling the exploration, interpretation, and communication of complex genomic features. While machine learning models show promise for transforming data into insightful…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
Due to the rapid growth of the World Wide Web, resource discovery becomes an increasing problem. As an answer to the demand for information management, a third generation of World-Wide Web tools will evolve: information gathering and…
In this paper we describe and demonstrate a C++ code written to determine the trajectory of particles traversing oriented single crystals and a CUDA code written to evaluate the radiation spectra from charged particles with arbitrary…
We present the G-virial method (available at http://gxli.github.io/G-virial/) which aims to quantify (1) the importance of gravity in molecular clouds in the position-position-velocity (PPV) space, and (2) properties of the gas…
A quantum-mechanical wave function is complex, but all observations are real, expressible through expectation values and transition matrix elements that involve the wave functions. It can be useful to separate at the outset the amplitude…
The GW method, which can describe accurately electronic excitations, is one of the most widely used ab initio electronic structure technique and allows the physics of both molecular and condensed phase materials to be studied. However, the…
The wolensing Python package offers a solution for gravitational wave lensing computations within the full wave-optics regime. This tool is primarily designed to calculate the gravitational lensing amplification factor including diffractive…
We present an algorithm that prepares multidimensional Gaussian wavefunctions on qubit arrays and an application of such wavefunctions to multidimensional resampling, a technique useful in quantum digital simulation.
In this paper we review a proposed geometrical formulation of quantum mechanics. We argue that this geometrization makes available mathematical methods from classical mechanics to the quantum frame work. We apply this formulation to the…
This article shortly introduces Gaussian processes (GP) as a new approach for modelling time series in the field of blazar physics. In the second part of the paper, recent results from an application of GP modelling to the multi-wavelength…
We calculate the gravitational wave spectrum generated by sound waves during a cosmological phase transition, incorporating several advancements beyond the current state-of-the-art. Rather than relying on the bag model or similar…
This tutorial leads the reader through the details of calculating the properties of gravitational waves from orbiting binaries, such as two orbiting black holes. Using analogies with electromagnetic radiation, the tutorial presents a…