Accurate and efficient ab initio Quantum Chemistry calculations on current and near-term noisy intermediate-scale Quantum Computers for relevant chemical problems

Informations projet

QC-SQUARED

N° de convention de subvention: 101062864

DOI

10.3030/101062864

Projet clôturé

Date de signature de la CE 14 Juin 2022

Date de début 1 Juillet 2022

Date de fin 30 Novembre 2024

Financé au titre de

• Marie Skłodowska-Curie Actions (MSCA)

Coût total

Aucune donnée

Contribution de l’UE

€ 222 727,68

Coordonné par

CHALMERS TEKNISKA HOGSKOLA AB
Sweden

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Livrables

Documents, reports (2)

Data Management Plan

The Data Management Plan describes the data management life cycle for all data sets that will be collected, processed or generated by the action. It is a document describing what data will be collected, processed or generated and following what methodology and standards, whether and how this data will be shared and/or made open, and how it will be curated and preserved.

Communication, Dissemination & Outreach Plan

The plan describes the planned measures to maximize the impact of the project, including the dissemination and exploitation measures that are planned, and the target group(s) addressed. Regarding communication measures and public engagement strategy, the aim is to inform and reach out to society and show the activities performed, and the use and the benefits the project will have for citizens.

Publications

Peer reviewed articles (8)

Journal of Chemical Physics

Auteurs: J. Philip Haupt; Seyed Mohammadreza Hosseini; Pablo López Ríos; Werner Dobrautz; Aron Cohen; Ali Alavi
Publié dans: The Journal of Chemical Physics, 2023, ISSN 0021-9606
Éditeur: AIP Publishing
DOI: 10.48550/ARXIV.2302.13683

Orders of magnitude increased accuracy for quantum many-body problems on quantum computers via an exact transcorrelated method

Auteurs: Igor O. Sokolov, Werner Dobrautz, Hongjun Luo, Ali Alavi, Ivano Tavernelli
Publié dans: Physical Review Research, Numéro 5, 2023, ISSN 2643-1564
Éditeur: American Physical Society (APS)
DOI: 10.1103/PhysRevResearch.5.023174

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Auteurs: Li Manni, Giovanni; Fdez. Galván, Ignacio; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J.; Battaglia, Stefano; Birnoschi, Letitia; Blanco-González, Alejandro; Bokarev, Sergey I.; Broer, Ria; Cacciari, Roberto; Calio, Paul B.; Carlson, Rebecca K.; Carvalho Couto, Rafael; Cerdán, Luis; Chibotaru, Liviu F.; Chilton, Nicholas F.; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuéllar-Zuquin, Juliana; Daoud, Razan E.; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickaël G.; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S.; Feng, Rulin; Ferré, Nicolas; Filatov(Gulak), Michael; Gagliardi, Laura; Garavelli, Marco; González, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R.; Hermes, Matthew R.; Hoyer, Chad E.; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S.; Khamesian, Marjan; King, Daniel S.; Kochetov, Vladislav; Krośnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D.; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; López Ríos, Pablo; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C. D.; Montorsi, Francesco; Mörchen, Maximilian; Nenov, Artur; Nguyen, Vu Ha Anh; Nishimoto, Yoshio; Oakley, Meagan S.; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Phung, Quan Manh; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuán, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sánchez-Mansilla, Aitor; Sand, Andrew M.; Schapiro, Igor; Scott, Thais R.; Segarra-Martí, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K.; Straatsma, Tjerk P.; Sørensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G.; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voß, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, J. Patrick; Lindh, Roland
Publié dans: Journal of Chemical Theory and Computation, 2023, ISSN 1549-9626
Éditeur: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.3C00182

The Electron Density: A Fidelity Witness for Quantum Computation

Auteurs: Mårten Skogh; Werner Dobrautz; Phalgun Lolur; Christopher Warren; Janka Biznárová; Amr Osman; Giovanna Tancredi; Jonas Bylander; Martin Rahm
Publié dans: Chemical Science, 2023, ISSN 2041-6539
Éditeur: Royal Society of Chemistry (RSC)
DOI: 10.1039/D3SC05269A

Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method

Auteurs: Werner Dobrautz; Igor O. Sokolov; Ke Liao; Pablo López Ríos; Martin Rahm; Ali Alavi; Ivano Tavernelli
Publié dans: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9626
Éditeur: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.4C00070

Towards efficient quantum computing for quantum chemistry: reducing circuit complexity with transcorrelated and adaptive ansatz techniques

Auteurs: Erika Magnusson; Aaron Fitzpatrick; Stefan Knecht; Martin Rahm; Werner Dobrautz
Publié dans: Faraday Discussions, 2024, ISSN 1364-5498
Éditeur: Royal Society of Chemistry (RSC)
DOI: 10.48550/arxiv.2402.16659

Optimizing Variational Quantum Algorithms with qBang: Efficiently Interweaving Metric and Momentum to Navigate Flat Energy Landscapes

Auteurs: David Fitzek; Robert S. Jonsson; Werner Dobrautz; Christian Schäfer
Publié dans: Quantum, 2024, ISSN 2521-327X
Éditeur: Verein zur Forderung des Open Access Publizierens in den Quantenwissenschaften
DOI: 10.48550/ARXIV.2304.13882

Reference-State Error Mitigation: A Strategy for High Accuracy Quantum Computation of Chemistry

Auteurs: Phalgun Lolur; Mårten Skogh; Werner Dobrautz; Christopher Warren; Janka Biznárová; Amr Osman; Giovanna Tancredi; Göran Wendin; Jonas Bylander; Martin Rahm
Publié dans: Journal of Chemical Theory and Computation, 2023, ISSN 1549-9626
Éditeur: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.2C00807