eT 2.0: An efficient open-source molecular electronic structure program
Fuente:
arXiv
Saved in:
| Main Authors: | , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866915598409138176 |
|---|---|
| author | Folkestad, Sarai Dery Kjønstad, Eirik F. Paul, Alexander C. Myhre, Rolf H. Alessandro, Riccardo Angelico, Sara Balbi, Alice Barlini, Alberto Bianchi, Andrea Cappelli, Chiara Castagnola, Matteo Coriani, Sonia Moutaoukal, Yassir El Giovannini, Tommaso Goletto, Linda Haugland, Tor S. Hollas, Daniel Høyvik, Ida-Marie Lexander, Marcus T. Lipovec, Doroteja Marrazzini, Gioia Moitra, Torsha Os, Ylva Paul, Regina Pedersen, Jacob Rinaldi, Matteo Riso, Rosario R. Roet, Sander Ronca, Enrico Rossi, Federico Sannes, Bendik S. Schnack-Petersen, Anna Kristina Skeidsvoll, Andreas S. Stoll, Leo Thiam, Guillaume Trabski, Jan Haakon M. Koch, Henrik |
| author_facet | Folkestad, Sarai Dery Kjønstad, Eirik F. Paul, Alexander C. Myhre, Rolf H. Alessandro, Riccardo Angelico, Sara Balbi, Alice Barlini, Alberto Bianchi, Andrea Cappelli, Chiara Castagnola, Matteo Coriani, Sonia Moutaoukal, Yassir El Giovannini, Tommaso Goletto, Linda Haugland, Tor S. Hollas, Daniel Høyvik, Ida-Marie Lexander, Marcus T. Lipovec, Doroteja Marrazzini, Gioia Moitra, Torsha Os, Ylva Paul, Regina Pedersen, Jacob Rinaldi, Matteo Riso, Rosario R. Roet, Sander Ronca, Enrico Rossi, Federico Sannes, Bendik S. Schnack-Petersen, Anna Kristina Skeidsvoll, Andreas S. Stoll, Leo Thiam, Guillaume Trabski, Jan Haakon M. Koch, Henrik |
| contents | The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capabilities, performing well compared to other electronic structure programs, and, in some cases, outperforming commercial alternatives. However, eT is more than a coupled cluster program; other models based on wave function theory (such as full and reduced space configuration interaction and a variety of self-consistent field models) and density functional theory are supported. The second major release of the program, eT 2.0, has specialized functionality for strong light-matter coupling conditions. In addition, it includes a wide range of optimizations and algorithmic improvements, as well as new capabilities for exploring potential energy surfaces and for modeling experiments in the UV and X-ray regimes. Molecular gradients are now available at the coupled cluster level, and high-accuracy spectroscopic simulations are available at reduced computational cost within the multilevel coupled cluster and multiscale frameworks. We present the modifications to the program since its first major release, eT 1.0, highlighting some notable new features and demonstrating the performance of the new version relative to the first release and to other established electronic structure programs. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_24156 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | eT 2.0: An efficient open-source molecular electronic structure program Folkestad, Sarai Dery Kjønstad, Eirik F. Paul, Alexander C. Myhre, Rolf H. Alessandro, Riccardo Angelico, Sara Balbi, Alice Barlini, Alberto Bianchi, Andrea Cappelli, Chiara Castagnola, Matteo Coriani, Sonia Moutaoukal, Yassir El Giovannini, Tommaso Goletto, Linda Haugland, Tor S. Hollas, Daniel Høyvik, Ida-Marie Lexander, Marcus T. Lipovec, Doroteja Marrazzini, Gioia Moitra, Torsha Os, Ylva Paul, Regina Pedersen, Jacob Rinaldi, Matteo Riso, Rosario R. Roet, Sander Ronca, Enrico Rossi, Federico Sannes, Bendik S. Schnack-Petersen, Anna Kristina Skeidsvoll, Andreas S. Stoll, Leo Thiam, Guillaume Trabski, Jan Haakon M. Koch, Henrik Chemical Physics The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capabilities, performing well compared to other electronic structure programs, and, in some cases, outperforming commercial alternatives. However, eT is more than a coupled cluster program; other models based on wave function theory (such as full and reduced space configuration interaction and a variety of self-consistent field models) and density functional theory are supported. The second major release of the program, eT 2.0, has specialized functionality for strong light-matter coupling conditions. In addition, it includes a wide range of optimizations and algorithmic improvements, as well as new capabilities for exploring potential energy surfaces and for modeling experiments in the UV and X-ray regimes. Molecular gradients are now available at the coupled cluster level, and high-accuracy spectroscopic simulations are available at reduced computational cost within the multilevel coupled cluster and multiscale frameworks. We present the modifications to the program since its first major release, eT 1.0, highlighting some notable new features and demonstrating the performance of the new version relative to the first release and to other established electronic structure programs. |
| title | eT 2.0: An efficient open-source molecular electronic structure program |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2510.24156 |