The Amsterdam Modeling Suite DOI Creative Commons
Evert Jan Baerends, Néstor F. Aguirre, N. Austin

et al.

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(16)

Published: April 22, 2025

In this paper, we present the Amsterdam Modeling Suite (AMS), a comprehensive software platform designed to support advanced molecular and materials simulations across wide range of chemical physical systems. AMS integrates cutting-edge quantum methods, including Density Functional Theory (DFT) time-dependent DFT, with mechanics, fluid thermodynamics, machine learning techniques, more, enable multi-scale modeling complex Its design philosophy allows for seamless coupling between components, facilitating that from small molecules biomolecular solid-state systems, making it versatile tool tackling interdisciplinary challenges, both in industry academia. The suite also emphasizes user accessibility, an intuitive graphical interface, extensive scripting capabilities, compatibility high-performance computing environments.

Language: Английский

The Amsterdam Modeling Suite DOI Creative Commons
Evert Jan Baerends, Néstor F. Aguirre, N. Austin

et al.

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(16)

Published: April 22, 2025

In this paper, we present the Amsterdam Modeling Suite (AMS), a comprehensive software platform designed to support advanced molecular and materials simulations across wide range of chemical physical systems. AMS integrates cutting-edge quantum methods, including Density Functional Theory (DFT) time-dependent DFT, with mechanics, fluid thermodynamics, machine learning techniques, more, enable multi-scale modeling complex Its design philosophy allows for seamless coupling between components, facilitating that from small molecules biomolecular solid-state systems, making it versatile tool tackling interdisciplinary challenges, both in industry academia. The suite also emphasizes user accessibility, an intuitive graphical interface, extensive scripting capabilities, compatibility high-performance computing environments.

Language: Английский

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