Year: 2025
Type: article
Abstract: Since its inception, the ReSpect program has been evolving to provide powerful tools for simulating spectroscopic processes and exploring emerging research areas, all while incorporating relativistic effects, particularly spin-orbit interactions, in a fully variational manner. Recent developments have focused on exact two-component (X2C) Hamiltonian models that go beyond the standard one-electron X2C approach by incorporating two-electron picture-change corrections. This paper presents the theoretical foundations of two distinct atomic mean-field X2C models, amfX2C and extended eamfX2C, which offer computationally efficient and accurate alternatives to fully relativistic four-component methods. These models enable simulations of complex phenomena such as time-resolved pump-probe spectroscopies and cavity-modified molecular properties, which would otherwise be computationally prohibitive. ReSpect continues to evolve, providing state-of-the-art quantum chemical methods and postprocessing tools, all available free of charge through our Web site (www.respectprogram.org) to support researchers exploring relativistic effects across various scientific disciplines.
Institutions: University of Oslo, Comenius University Bratislava, UiT The Arctic University of Norway, Slovak Academy of Sciences, Institute of Inorganic Chemistry of the Slovak Academy of Sciences, Center for Free-Electron Laser Science, Max Planck Institute for the Structure and Dynamics of Matter, Technische Universität Berlin, Norwegian Defence Research Establishment
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Funders: European High Performance Computing Joint Undertaking, Universitetet i Tromsø, Slovenská Akadémia Vied, Agentúra na Podporu Výskumu a Vývoja, Norges Forskningsråd, Vedecká Grantová Agentúra MŠVVaŠ SR a SAV, Technische Universität Berlin, H2020 Marie Skłodowska-Curie Actions, HORIZON EUROPE Marie Sklodowska-Curie Actions, NextGenerationEU
Awards: G3035710224, G3281168586, G481740877, G5431607699, Jadrová magnetická rezonančná spektroskopia spin-orbitálne spriahnutých paramagnetických tuhých látok, G5987305481, G6684298570, Vývoj pokročilých metód určených na presnú predpoveď a analýzu röntgenových spektier molekúl s otvorenou obálkou, G7548743141, Pokrok vo výpočte a interpretácii parametrov magnetickej rezonancie na nerelativistickej ako aj relativistickej úrovni, G832842649, G8807038998
OpenAlex ID: W4413279149