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Hamiltonian dynamical systems can be studied from a variety of viewpoints. Our intention in this paper is to show some examples of usage of two Maxima packages for symbolical and numerical analysis (\texttt{pdynamics} and \texttt{poincare},…
We introduce PULSEDYN, a particle dynamics program in $C++$, to solve many-body nonlinear systems in one dimension. PULSEDYN is designed to make computing accessible to non-specialists in the field of nonlinear dynamics of many-body systems…
A recent promising arena for quantum advantage is simulating exponentially large classical systems. Here, we show how this advantage can be used to calculate the dynamics of open classical systems experiencing dissipation, including the…
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…
PICsar2D is a 2.5D relativistic, electromagnetic, particle in cell code designed for studying the pulsar magnetosphere. The source code and a suite of Python analysis routines can be downloaded from…
The objective of this work is to examine the integrability of Hamiltonian systems in $2D$ spaces with variable curvature of certain types. Based on the differential Galois theory, we announce the necessary conditions of the integrability.…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
The common exact diagonalization-based techniques to solving tight-binding models suffer from O(N^2) and O(N^3) scaling with respect to model size in memory and CPU time, hindering their applications in large tight-binding models. On the…
We present the CosmoBolognaLib, a large set of Open Source C++ numerical libraries for cosmological calculations. CosmoBolognaLib is a living project aimed at defining a common numerical environment for cosmological investigations of the…
Integrals of the Liouville $1$-form, known as the first Poincar\'e integral invariant, provide a computable figure of merit for monitoring the conservation of symplecticity in the numerical integration of Hamiltonian systems. These…
We present the Tight-Binding Studio (TBStudio) software package for calculating tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations…
We describe a numerical technique and accompanying open-source Python software package called RydIQule. RydIQule uses a directional graph, relying on adjacency matrices and path-finding to generate a Hamiltonian for multi-level atomic…
We consider a general discretization strategy for Hamiltonian field theories generated by Lie-Poisson brackets which we call dual PIC (DPIC). This method involves prescribing two different discrete representations of the dynamical variable…
BOUT++ is a 3D nonlinear finite-difference plasma simulation code, capable of solving quite general systems of PDEs, but targeted particularly on studies of the edge region of tokamak plasmas. BOUT++ is publicly available, and has been…
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development,…
The Clifford algebra of a n-dimensional Euclidean vector space provides a general language comprising vectors, complex numbers, quaternions, Grassman algebra, Pauli and Dirac matrices. In this work, we present an introduction to the main…
Ordinary differential equation models facilitate the understanding of cellular signal transduction and other biological processes. However, for large and comprehensive models, the computational cost of simulating or calibrating can be…
Starting from the Pauli Hamiltonian operator, we derive a scalar quantum kinetic equations for spin-1/2 systems. Here the regular Wigner two-state matrix is replaced by a scalar distribution function in extended phase space. Apart from…
Interactive high-performance computing is doubtlessly beneficial for many computational science and engineering applications whenever simulation results should be visually processed in real time, i.e. during the computation process.…
Great progress has been made in quantum computing in recent years, providing opportunities to overcome computation resource poverty in many scientific computations like computational fluid dynamics (CFD). In this work, efforts are made to…