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A numerical method to solve the fractional diffusion equation, which could also be easily extended to many other fractional dynamics equations, is considered. These fractional equations have been proposed in order to describe anomalous…
We present the first calculation for many-electron atoms complete through fourth order of many-body perturbation theory. Owing to an overwhelmingly large number of underlying diagrams, we developed a suite of symbolic algebra tools to…
A large share of today's HPC workloads is used for Ab-Initio Molecular Dynamics (AIMD) simulations, where the interatomic forces are computed on-the-fly by means of accurate electronic structure calculations. They are computationally…
For calculation of cross sections for collisional transitions between rotational levels in a molecule, a computer code, MOLSCAT has been developed by Hutson \& Green (1994). For the transitions between rotational levels in H$_2$CS due to…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
We test microscopic global optical potential in three-body calculations of deuteron-nucleus scattering. We solve Faddeev-type equations for three-body transition operators. We calculate differential cross section and analyzing power for the…
A great many observables seen in intermediate energy heavy ion collisions can be explained on the basis of statistical equilibrium. Calculations based on statistical equilibrium can be implemented in microcanonical ensemble (energy and…
An efficient algorithm for calculating radiative transfer on massively parallel computers using domain decomposition is presented. The integral formulation of the transfer equation is used to divide the problem into a local but…
The deexcitation of exotic hydrogen atoms in highly excited states in collisions with hydrogen molecules has been studied using the classical-trajectory Monte Carlo method. The Coulomb transitions with large change of principal quantum…
For problems in astrophysics, planetary science and beyond, numerical simulations are often limited to simulating fewer particles than in the real system. To model collisions, the simulated particles (aka superparticles) need to be inflated…
Our knowledge about the "cold" Universe often relies on molecular spectra. A general property of such spectra is that the energy level populations are rarely at local thermodynamic equilibrium. Solving the radiative transfer thus requires…
Bremsstrahlung emission in collisions between charged nuclei is equivalent to nuclear gamma decay between continuum states. The way the continuum spectrum can be treated is not unique, and efficiency and accuracy of cross section…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
The calculation of two- and four-particle observables is addressed within the framework of the truncated polynomial expansion method (TPEM). The TPEM replaces the exact diagonalization of the one-electron sector in models for fermions…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
The development of atomic many-body methods, capable of incorporating electron correlation effects accurately, is required for isotope shift (IS) studies. In combination with precise measurements, such calculations help to extract nuclear…
Interaction cross section measurements in fixed-target scattering experiments are typically performed by measuring the attenuation of a beam of particles that is incident upon a target slab of material. A fully active sampling calorimeter,…
Two-dimensional correlation spectroscopy (2DCS) based on the nonlinear optical response of excitons to sequences of ultrafast pulses, has the potential to provide some unique insights into carrier dynamics in semiconductors. The most…
We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…
A new approach is presented to evaluate multi-loop integrals, which appear in the calculation of cross-sections in high-energy physics. It relies on a fully numerical method and is applicable to a wide class of integrals with various mass…