Related papers: OpenMP Fortran programs for solving the time-depen…
We analyze a system of coupled Bose-Einstein condensates in the domain of a unitary ball in $\mathbb{R}^3$. The coupling is due to atom-to-atom interactions that occur between different gas components. The multi-component Bose-Einstein…
We report the development of a parallel FORTRAN code, RCCPAC, to solve the relativistic coupled-cluster equations for closed-shell and one-valence atoms and ions. The parallelization is implemented through the use of message passing…
Electrostatic interactions play crucial roles in biophysical processes such as protein folding and molecular recognition. Poisson-Boltzmann equation (PBE)-based models have emerged as widely used in modeling these important processes.…
This paper considers the numerical treatment of the time-dependent Gross-Pitaevskii equation. In order to conserve the time invariants of the equation as accurately as possible, we propose a Crank-Nicolson-type time discretization that is…
We have developed a numerical framework for a full solution of the relativistic Boltzmann equations for the quark-gluon matter using the multiple Graphics Processing Units (GPUs) on distributed clusters. Including all the $2 \to 2$…
Energy--angle differential and total probabilities of positron creation in slow supercritical collisions of two identical heavy nuclei are calculated beyond the monopole approximation. The time-dependent Dirac equation (TDDE) for positrons…
We analyze the localization of a Bose-Einstein condensate (BEC) in a one-dimensional bichromatic quasi-periodic optical-lattice potential by numerically solving the 1D Gross-Pitaevskii equation (1D GPE). We first derive the 1D GPE from the…
We describe a parallelised version of the MOLDY molecular dynamics program. This Fortran code is aimed at systems which may be described by short-range potentials and specifically those which may be addressed with the embedded atom method.…
We identify all possible classes of solutions for two-component Bose-Einstein condensates (BECs) within the Thomas-Fermi (TF) approximation, and check these results against numerical simulations of the coupled Gross-Pitaevskii equations…
A framework is presented to design multirate time stepping algorithms for two dissipative models with coupling across a physical interface. The coupling takes the form of boundary conditions imposed on the interface, relating the solution…
Particle-in-Cell (PIC) Monte Carlo (MC) simulations are central to plasma physics but face increasing challenges on heterogeneous HPC systems due to excessive data movement, synchronization overheads, and inefficient utilization of multiple…
The Boltzmann transport equation (BTE) with electron-phonon (e-ph) interactions computed from first principles is widely used to study electronic transport and nonequilibrium dynamics in materials. Calculating the e-ph collision integral is…
Cholesky factorization is a widely used method for solving linear systems involving symmetric, positive-definite matrices, and can be an attractive choice in applications where a high degree of numerical stability is needed. One such…
Differential cross sections are computed for the title polar molecule using static interaction, exchange forces and correlation-polarisation effects as described in detail in the main text. The dipole effect is also reported via the dipole…
We give numerical estimates of various unstable stationary solutions of the Gross--Pitaevskii equation in an axially symmetric set up with a linear trapping potential along the symmetry axis, and a quadratic trapping along the radial…
We study the Bose-Einstein condensate trapped in a three-dimensional spherically symmetrical potential. Exact solutions to the stationary Gross-Pitaevskii equation are obtained for properly modulated radial nonlinearity. The solutions…
Fortran's prominence in scientific computing requires strategies to ensure both that legacy codes are efficient on high-performance computing systems, and that the language remains attractive for the development of new high-performance…
Due to limited possibilities of experimental investigations for non-equilibrium gas flows, numerical results are of highest interest. Although the well-established Direct Simulation Monte Carlo (DSMC) method achieves highly accurate…
In this paper, we systematically review mathematical models, theories and numerical methods for ground states and dynamics of spinor Bose-Einstein condensates (BECs) based on the coupled Gross-Pitaevskii equations (GPEs). We start with a…
State of the art domain decomposition algorithms for large-scale boundary value problems (with $M\gg 1$ degrees of freedom) suffer from bounded strong scalability because they involve the synchronisation and communication of workers…