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

Beyond Quasi-Particle Self-Consistent GW for Molecules with Vertex Corrections DOI Creative Commons
A. Förster

Journal of Chemical Theory and Computation, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 11, 2025

We introduce the ΣBSE@LBSE self-energy in quasi-particle self-consistent GW (qsGW) framework (qsΣBSE@LBSE). Here, L is two-particle response function, which we calculate by solving Bethe–Salpeter equation with static, first-order kernel. The same kernel added to Σ directly. For a set of medium organic molecules, show that including vertex both and crucial. This approach retains good performance qsGW for predicting first ionization potentials fundamental gaps, while it greatly improves description electron affinities. Its places qsΣBSE@LBSE among best-performing propagator methods charged excitations. Adding only, as commonly done solid-state community, leads devastating results affinities gaps. also test BSE@qsGW neutral charge-transfer excitation find perform similar. conclude promising approximation electronic beyond GW. hope future research on dynamical effects, second-order corrections, full self-consistency will improve accuracy this method, energies.

Language: Английский

Citations

1
Electronic structure of α−MnO2 and β−MnO2 through G DOI
M. S. Abdallah, Alfredo Pasquarello

Physical Review Materials, Journal Year: 2025, Volume and Issue: 9(1)

Published: Jan. 21, 2025

Citations

0
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

Citations

0