Finding Molecular Structure in Molecular Wavefunctions

Autor: Lucas Lang, Henrique Musseli Cezar, Ludwik Adamowicz, Thomas Bondo Pedersen

Molecular structure, one of the most central concepts of chemistry, has remained elusive from the perspective of all-particle quantum mechanics despite many efforts. Here, we propose a new definition of molecular structure applicable to arbitrary all

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9995f11694eb1cd6111ccc012298adab
https://doi.org/10.26434/chemrxiv-2023-mrxng

Adiabatic extraction of nonlinear optical properties from real-time time-dependent electronic-structure theory

Autor: Benedicte Sverdrup Ofstad, Håkon Emil Kristiansen, Einar Aurbakken, Øyvind Sigmundson Schøyen, Simen Kvaal, Thomas Bondo Pedersen

Real-time simulations of laser-driven electron dynamics contain information about molecular optical properties through all orders in response theory. These properties can be extracted by assuming convergence of the power series expansion of induced e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43689ca057d50adc36248a9e452f4338

Linear and nonlinear optical properties from TDOMP2 theory

Autor: Håkon Emil Kristiansen, Benedicte Sverdrup Ofstad, Eirill Hauge, Einar Aurbakken, Øyvind Sigmundson Schøyen, Simen Kvaal, Thomas Bondo Pedersen

We present a derivation of real-time (RT) time-dependent orbital-optimized Møller–Plesset (TDOMP2) theory and its biorthogonal companion, time-dependent non-orthogonal OMP2 theory, starting from the time-dependent bivariational principle and a par

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48b2a5edc08c9fff3511744ebae150f7
http://arxiv.org/abs/2112.13611

Interpretation of Coupled-Cluster Many-Electron Dynamics in Terms of Stationary States

Autor: Håkon Emil Kristiansen, Tilmann Bodenstein, Simen Kvaal, Thomas Bondo Pedersen, Øyvind Sigmundson Schøyen

Publikováno v: Journal of Chemical Theory and Computation

We demonstrate theoretically and numerically that laser-driven many-electron dynamics, as described by bivariational time-dependent coupled-cluster theory, may be analyzed in terms of stationary-state populations. Projectors heuristically defined fro

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a6061a23fc3c996c9b6765c1b7fea90
http://arxiv.org/abs/2009.10169

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Autor: Zilvinas Rinkevicius, Erik Rosendahl Kjellgren, Nanna Holmgaard List, Erik D. Hedegård, Magnus Ringholm, Simen Reine, Stephan P. A. Sauer, Hans Jørgen Aa. Jensen, Janusz Cukras, Sonia Coriani, Kenneth Ruud, Kurt V. Mikkelsen, Olav Vahtras, Bruno Nunes Cabral Tenorio, Xin Li, Karen Oda Hjorth Minde Dundas, Thomas Bondo Pedersen, Peter Reinholdt, Patrick Norman, Radovan Bast, Trygve Helgaker, Jógvan Magnus Haugaard Olsen, Rasmus Faber, Jacob Kongsted, Roberto Di Remigio

Publikováno v: Olsen, J M H, Reine, S, Vahtras, O, Kjellgren, E, Reinholdt, P, Hjorth Dundas, K O, Li, X, Cukras, J, Ringholm, M, Hedegård, E D, Di Remigio, R, List, N H, Faber, R, Cabral Tenorio, B N, Bast, R, Pedersen, T B, Rinkevicius, Z, Sauer, S P A, Mikkelsen, K V, Kongsted, J, Coriani, S, Ruud, K, Helgaker, T, Jensen, H J A & Norman, P 2020, ' Dalton Project : A Python platform for molecular-and electronic-structure simulations of complex systems ', The Journal of Chemical Physics, vol. 152, no. 21, 214115 . https://doi.org/10.1063/1.5144298
The Journal of Chemical Physics
Olsen, J M H, Reine, S, Vahtras, O, Kjellgren, E, Reinholdt, P, Dundas, K O H, Li, X, Cukras, J, Ringholm, M, Hedegård, E D, Di Remigio, R, List, N H, Faber, R, Tenorio, B N C, Bast, R, Pedersen, T B, Rinkevicius, Z, Sauer, S P A, Mikkelsen, K V, Kongsted, J, Coriani, S, Ruud, K, Helgaker, T, Jensen, H J A & Norman, P 2020, ' Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems ', Journal of Chemical Physics, vol. 152, 214115 . https://doi.org/10.1063/1.5144298

The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3aae7ff72814579b7985e8d30fdd2a2f
http://hdl.handle.net/10852/78360