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

Información del proyecto

QC-SQUARED

Identificador del acuerdo de subvención: 101062864

DOI

10.3030/101062864

Proyecto cerrado

Fecha de la firma de la CE 14 Junio 2022

Fecha de inicio 1 Julio 2022

Fecha de finalización 30 Noviembre 2024

Financiado con arreglo a

• Marie Skłodowska-Curie Actions (MSCA)

Coste total

Sin datos

Aportación de la UE

€ 222 727,68

Coordinado por

CHALMERS TEKNISKA HOGSKOLA AB
Sweden

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Resultado final

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.

Publicaciones

Peer reviewed articles (8)

Journal of Chemical Physics

Autores: J. Philip Haupt; Seyed Mohammadreza Hosseini; Pablo López Ríos; Werner Dobrautz; Aron Cohen; Ali Alavi
Publicado en: The Journal of Chemical Physics, 2023, ISSN 0021-9606
Editor: 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

Autores: Igor O. Sokolov, Werner Dobrautz, Hongjun Luo, Ali Alavi, Ivano Tavernelli
Publicado en: Physical Review Research, Edición 5, 2023, ISSN 2643-1564
Editor: American Physical Society (APS)
DOI: 10.1103/PhysRevResearch.5.023174

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

Autores: 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
Publicado en: Journal of Chemical Theory and Computation, 2023, ISSN 1549-9626
Editor: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.3C00182

The Electron Density: A Fidelity Witness for Quantum Computation

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

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

Autores: Werner Dobrautz; Igor O. Sokolov; Ke Liao; Pablo López Ríos; Martin Rahm; Ali Alavi; Ivano Tavernelli
Publicado en: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9626
Editor: 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

Autores: Erika Magnusson; Aaron Fitzpatrick; Stefan Knecht; Martin Rahm; Werner Dobrautz
Publicado en: Faraday Discussions, 2024, ISSN 1364-5498
Editor: 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

Autores: David Fitzek; Robert S. Jonsson; Werner Dobrautz; Christian Schäfer
Publicado en: Quantum, 2024, ISSN 2521-327X
Editor: 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

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