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Quantum computing is a radical new paradigm for a technology that is capable to revolutionize information processing. Simulators of universal quantum computer are important for understanding the basic principles and operations of the…
Polymer-Attenuated Coulombic Self-Assembly (PACS) is a flexible experimental approach for generating crystals from simple colloidal building blocks. The central components are charged spherical particles coated with a polymer brush that…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
Numerical simulations are ubiquitous in mathematics and computational science. Several industrial and clinical applications entail modeling complex multiphysics systems that evolve over a variety of spatial and temporal scales. This study…
The electrostatic, entropic and surface interactions between a macroion (nanoparticle or biomolecule), surrounding ions and water molecules play a fundamental role in the behavior and function of colloidal systems. However, the molecular…
This paper introduces soliton_solver, an open-source GPU-accelerated software package for the simulation and real-time visualization of topological solitons in two-dimensional non-linear field theories. The software is structured around a…
We describe a new hybrid N-body/hydrodynamical code based on the particle-mesh (PM) method and the piecewise-parabolic method (PPM) for use in solving problems related to the evolution of large-scale structure, galaxy clusters, and…
Solvation free energy is an important quantity in Computational Chemistry with a variety of applications, especially in drug discovery and design. The accurate prediction of solvation free energies of small molecules in water is still a…
Enhancing sampling and analyzing simulations are central issues in molecular simulation. Recently, we introduced PLUMED, an open-source plug-in that provides some of the most popular molecular dynamics (MD) codes with implementations of a…
Norm-conserving pseudopotentials are used by a significant number of electronic-structure packages, but the practical differences among codes in the handling of the associated data hinder their interoperability and make it difficult to…
We present CubismAMR, a C++ library for distributed simulations with block-structured grids and Adaptive Mesh Refinement. A numerical method to solve the incompressible Navier-Stokes equations is proposed, that comes with a novel approach…
Nucleus is a typical many-body quantum system. Full calculation of a nuclear system in a classical computer is far beyond the capacity of current classical computers. With fast development of hardware, the prospect of using quantum…
We present PrismSSL, a Python library that unifies state-of-the-art self-supervised learning (SSL) methods across audio, vision, graphs, and cross-modal settings in a single, modular codebase. The goal of the demo is to show how researchers…
We introduce qclab++, a light-weight, fully-templated C++ package for GPU-accelerated quantum circuit simulations. The code offers a high degree of portability as it has no external dependencies and the GPU kernels are generated through…
We describe glsim, a C++ library designed to provide routines to perform basic housekeeping tasks common to a very wide range of simulation programs, such as reading simulation parameters or reading and writing self-describing binary files…
Electrostatics is of paramount importance to chemistry, physics, biology, and medicine. The Poisson-Boltzmann (PB) theory is a primary model for electrostatic analysis. However, it is highly challenging to compute accurate PB electrostatic…
In this paper we introduce an open-source software package written in C++ for efficiently finding solutions to quadratic programming problems with linear complementarity constraints. These problems arise in a wide range of applications in…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…
We present ensmallen, a fast and flexible C++ library for mathematical optimization of arbitrary user-supplied functions, which can be applied to many machine learning problems. Several types of optimizations are supported, including…
Knowledge of quantum mechanical systems is becoming more important for many science and engineering students who are looking to join the emerging quantum workforce. To better prepare a wide range of students for these careers, we must seek…