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We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
Over the last two decades, lattice Boltzmann methods have become an increasingly popular tool to compute the flow in complex geometries such as porous media. In addition to single phase simulations allowing, for example, a precise…
Phase unwrapping is a key problem in many coherent imaging systems, such as synthetic aperture radar (SAR) interferometry. A general formulation for redundant integration of finite differences for phase unwrapping (Costantini et al., 2010)…
The phase-field crystal equation, a parabolic, sixth-order and nonlinear partial differential equation, has generated considerable interest as a possible solution to problems arising in molecular dynamics. This is because the phase-field…
We present the Seismic Laboratory for Imaging and Modeling/Monitoring (SLIM) open-source software framework for computational geophysics and, more generally, inverse problems involving the wave-equation (e.g., seismic and medical…
Iterative phase retrieval algorithms are widely used in digital optics for their efficiency and simplicity. Conventionally, these algorithms do not consider aberrations as they assume an ideal, aberration-free optical system. Here, we…
Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
As the Science Mission Directorate contemplates establishing an open code policy, we consider it timely to share our experiences as the developers of the open-source partial differential equation solver Dedalus. Dedalus is a flexible…
In this work, phase diagrams of a modified two-mode phase-field crystal (PFC) that show two-dimensional (2D) and three-dimensional (3D) crystallographic structures were determined by utilizing a free energy minimization method. In this…
FOS, which means light in Greek, is an open-source program for Fast Optical Spectrum calculations of nanoparticle media. This program takes the material properties and a description of the system as input, and outputs the spectral response…
Two complex multi-state systems subject to multiple events are built in an algorithmic and computational way by considering phase-type distributions and Markovian arrival processes with marked arrivals. The internal performance of the…
We achieve a quantum speed-up of fully polynomial randomized approximation schemes (FPRAS) for estimating partition functions that combine simulated annealing with the Monte-Carlo Markov Chain method and use non-adaptive cooling schedules.…
Multivariate partial fractioning is a powerful tool for simplifying rational function coefficients in scattering amplitude computations. Since current research problems lead to large sets of complicated rational functions, performance of…
Chemical reactions are often associated with an energy barrier along the reaction pathway which hinders the spontaneity of the reaction. Changing the energy barrier along the reaction pathway allows one to modulate the performance of a…
This paper presents an end-to-end framework for calibrating wind power forecast models to minimize operational costs in two-stage power markets, where the first stage involves a distributionally robust optimal power flow (DR-OPF) model.…
A multi-platform validation and analysis framework for public Monte Carlo simulation for high-energy particle collisions is discussed. The front-end of this framework uses the Python programming language, while the back-end is written in…
We are launching FindBounce, a Mathematica package for the evaluation of the Euclidean bounce action that enters the decay rate of metastable states in quantum and thermal field theories. It is based on the idea of polygonal bounces, which…
The following paper presents two simulation strategies for compressible two-phase or multicomponent flows. One is a full non-equilibrium model in which the pressure and velocity are driven towards the equilibrium at interfaces by numerical…