The Amsterdam Modeling Suite

• Autoři: BAERENDS Evert Jan; AGUIRRE Nestor F; AUSTIN Nick D; AUTSCHBACH Jochen; BICKELHAUPT F Matthias; BULO Rosa; CAPPELLI Chiara; VAN DUIN Adri C. T.; EGIDI Franco; GUERRA Célia Fonseca; FORSTER Arno; FRANCHINI Mirko; GOUMANS Theodorus P M; HEINE Thomas; HELLSTROM Matti; JACOB Christoph R; JENSEN Lasse; KRYKUNOV Mykhaylo; VAN LENTHE Erik; MICHALAK Artur; MITORAJ Mariusz M; NEUGEBAUER Johannes; NICU Valentin Paul; PHILIPSEN Pier; RAMANANTOANINA Harry; RUGER Robert; SCHRECKENBACH Georg; STENER Mauro; SWART Marcel; THIJSSEN Jos M; TRNKA Tomáš; VISSCHER Lucas; YAKOVLEV Alexei; VAN GISBERGEN Stan
• Rok publikování: 2025
• Druh: Recenzovaný odborný článek
• Časopis / Zdroj: Journal of Chemical Physics
• Fakulta / Pracoviště MU: Přírodovědecká fakulta
• www: https://doi.org/10.1063/5.0258496
• Doi: https://doi.org/10.1063/5.0258496
• Klíčová slova: Molecular mechanics; Density-functional tight-binding; Density functional theory; Excitation energies; Reactive force field; Machine learning; Magnetic properties; Crystalline solids; Complex chemical systems; Relativistic quantum theory

Přiložené soubory

• 2515383.pdf

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