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We present a mesoscale kinetic model for multicomponent flows, augmented with a short range forcing term, aimed at describing the combined effect of surface tension and near-contact interactions operating at the fluid interface level. Such…
Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials science. Yet, the raw outputs of the simulations, such as the…
Elasticity is one of the most fundamental mechanical properties of solid. In high-throughput design of advanced materials, there is an imperative demand for the capability to quickly calculate and screen a massive pool of candidate…
Traditionally, writing code is a non-graphical, abstract, and linear process. Not everyone is comfortable with this way of thinking at all times. Can programming be transformed into a graphical, concrete, non-linear activity? While…
This work develops a new open source API and software package called \textit{SymPhas} for simulations of phase-field, phase-field crystal and reaction-diffusion models, supporting up to three dimensions and an arbitrary number of fields.…
We propose a nonlocal model for surface tension. This model, in combination with the Landau-Lifshitz-Navier-Stokes equations, describes mesoscale features of the multiphase flow, including the static (pressure) tensor and curvature…
Magnetic fields are constrained by the geometry and location of their sources, limiting the ability to freely tailor their spatial distribution. We introduce a general framework to passively convert the magnetic field generated by arbitrary…
We present Quantum MASALA, a compact package that implements different electronic structure methods in Python using the plane-wave basis. Within just 8100 lines of pure Python code, we have implemented Density Functional Theory (DFT),…
Nonlinear Optical Spectroscopy is a well-developed field with theoretical and experimental advances that have aided multiple fields including chemistry, biology and physics. However, accurate quantum dynamical simulations based on model…
One of the most important problems of magnetotail dynamics is the substorm onset and the related instability of the magneotail current sheet. Since the simplest 2D current sheet configuration with monotonic $B_z$ was proven to be stable to…
The Martini model, a coarse-grained forcefield for biomolecular simulations, has experienced a vast increase in popularity in the past decade. Its building-block approach balances computational efficiency with high chemical specificity,…
We report on a molecular dynamics investigation of the wetting properties of graphitic surfaces by various solutions at concentrations 1-8 wt% of commercially available non-ionic surfactants with long hydrophilic chains, linear or T-shaped.…
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…
Smoothed particle hydrodynamics (SPH) has been extensively studied in computer graphics to animate fluids with versatile effects. However, SPH still suffers from two numerical difficulties: the particle deficiency problem, which will…
In recent years, molecular dynamics (MD) simulations have emerged as a pivotal tool for understanding the structure, dynamics, and phase behavior in charged soft matter systems. To explore phenomena across greater length and time scales in…
The correctness and precision of particle physics simulation software, such as Geant4, is expected to yield results that closely align with real-world observations or well-established theoretical predictions. Notably, the accuracy of these…
In recent years, numerical simulations have become indispensable for addressing complex astrophysical problems. The MagnetoHydroDynamics (MHD) framework represents a key tool for investigating the dynamical evolution of astrophysical…
The Hofstadter model successfully describes the behavior of non-interacting quantum particles hopping on a lattice coupled to a gauge field, and hence is ubiquitous in many fields of research, including condensed matter, optical, and atomic…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
Complexity analysis offers assurance of program's runtime behavior, but large classes of programs remain unanalyzable by existing automated techniques.The mwp-flow analysis sidesteps many difficulties shared by existing approaches, and…