Publications by authors named "Mark Dewing"
Article Synopsis
- - gRASPA is an open-source Monte Carlo simulation code that enhances speed and functionality by utilizing GPUs, offering better performance than traditional CPU methods for various types of simulations.
- - The software supports advanced features like grand canonical transition matrix Monte Carlo (GC-TMMC) and can handle different moves for components in metal-organic frameworks (MOFs), aiding in precise free energy calculations and adsorption studies.
- - It includes a High-Throughput Computing (HTC) mode for conducting multiple simulations on a single GPU, integrates machine learning potentials for improved accuracy, and promotes scientific openness by allowing users to customize and extend the code.
QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo.
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