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

Informazioni relative al progetto

QC-SQUARED

ID dell’accordo di sovvenzione: 101062864

DOI

10.3030/101062864

Progetto chiuso

Data della firma CE 14 Giugno 2022

Data di avvio 1 Luglio 2022

Data di completamento 30 Novembre 2024

Finanziato da

• Marie Skłodowska-Curie Actions (MSCA)

Costo totale

Nessun dato

Contributo UE

€ 222 727,68

Coordinato da

CHALMERS TEKNISKA HOGSKOLA AB
Sweden

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Risultati finali

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.

Pubblicazioni

Peer reviewed articles (8)

Journal of Chemical Physics

Autori: J. Philip Haupt; Seyed Mohammadreza Hosseini; Pablo López Ríos; Werner Dobrautz; Aron Cohen; Ali Alavi
Pubblicato in: The Journal of Chemical Physics, 2023, ISSN 0021-9606
Editore: 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

Autori: Igor O. Sokolov, Werner Dobrautz, Hongjun Luo, Ali Alavi, Ivano Tavernelli
Pubblicato in: Physical Review Research, Numero 5, 2023, ISSN 2643-1564
Editore: American Physical Society (APS)
DOI: 10.1103/PhysRevResearch.5.023174

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

Autori: 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
Pubblicato in: Journal of Chemical Theory and Computation, 2023, ISSN 1549-9626
Editore: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.3C00182

The Electron Density: A Fidelity Witness for Quantum Computation

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

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

Autori: Werner Dobrautz; Igor O. Sokolov; Ke Liao; Pablo López Ríos; Martin Rahm; Ali Alavi; Ivano Tavernelli
Pubblicato in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9626
Editore: 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

Autori: Erika Magnusson; Aaron Fitzpatrick; Stefan Knecht; Martin Rahm; Werner Dobrautz
Pubblicato in: Faraday Discussions, 2024, ISSN 1364-5498
Editore: 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

Autori: David Fitzek; Robert S. Jonsson; Werner Dobrautz; Christian Schäfer
Pubblicato in: Quantum, 2024, ISSN 2521-327X
Editore: 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

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