PT-symmetric electronic structure theory

Informazioni relative al progetto

PTEROSOR

ID dell’accordo di sovvenzione: 863481

DOI

10.3030/863481

Data della firma CE 20 Dicembre 2019

Data di avvio 1 Giugno 2020

Data di completamento 30 Novembre 2025

Finanziato da

• EXCELLENT SCIENCE - European Research Council (ERC)

Costo totale

€ 1 895 636,00

Contributo UE

€ 1 895 636,00

Coordinato da

CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE CNRS
France

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 .

Pubblicazioni

Peer reviewed articles (51)

Anomalous propagators and the particle-particle channel: Hedin's equations

Autori: Antoine Marie, Pina Romaniello, Pierre-François Loos
Pubblicato in: Physical Review B, Numero 110, 2024, Pagina/e 115155, ISSN 2469-9950
Editore: American Physical Society
DOI: 10.1103/physrevb.110.115155

How accurate are EOM-CC4 vertical excitation energies?

Autori: Pierre-François Loos; Devin A. Matthews; Filippo Lipparini; Denis Jacquemin
Pubblicato in: Journal of Chemical Physics, Numero 154, 2021, Pagina/e 221103, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.5281/zenodo.4739288

Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies

Autori: Rudraditya Sarkar; Pierre-François Loos; Martial Boggio-Pasqua; Denis Jacquemin
Pubblicato in: Journal of Chemical Theory and Computation, Numero 18, 2022, Pagina/e 2418-2436, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.48550/arxiv.2111.15386

Connections and performances of Green’s function methods for charged and neutral excitations

Autori: Enzo Monino, Pierre-François Loos
Pubblicato in: The Journal of Chemical Physics, Numero 159, 2023, Pagina/e 034105, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0159853

Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/<i>GW</i>, and Wave Function Methods

Autori: Iryna Knysh, Filippo Lipparini, Aymeric Blondel, Ivan Duchemin, Xavier Blase, Pierre-François Loos, Denis Jacquemin
Pubblicato in: Journal of Chemical Theory and Computation, 2024, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.4c00906

Cumulant Green's function methods for molecules

Autori: Pierre-François Loos, Antoine Marie, Abdallah Ammar
Pubblicato in: Faraday Discussions, Numero 254, 2024, Pagina/e 240-260, ISSN 1359-6640
Editore: Royal Society of Chemistry
DOI: 10.1039/d4fd00037d

A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4

Autori: Pierre-François Loos; Filippo Lipparini; Devin A. Matthews; Aymeric Blondel; Denis Jacquemin
Pubblicato in: Journal of Chemical Theory and Computation, Numero 18, 2022, Pagina/e 4418-4427, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.48550/arxiv.2204.11658

Reference Vertical Excitation Energies for Transition Metal Compounds

Autori: Denis Jacquemin, Fábris Kossoski, Franck Gam, Martial Boggio-Pasqua, Pierre-François Loos
Pubblicato in: Journal of Chemical Theory and Computation, Numero 19, 2023, Pagina/e 8782-8800, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.3c01080

Can<i>GW</i>handle multireference systems?

Autori: Abdallah Ammar, Antoine Marie, Mauricio Rodríguez-Mayorga, Hugh G. A. Burton, Pierre-François Loos
Pubblicato in: The Journal of Chemical Physics, Numero 160, 2024, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0196561

Reference Energies for Valence Ionizations and Satellite Transitions

Autori: Antoine Marie, Pierre-François Loos
Pubblicato in: Journal of Chemical Theory and Computation, Numero 20, 2024, Pagina/e 4751-4777, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.4c00216

Reference Energies for Double Excitations: Improvement and Extension

Autori: Fábris Kossoski, Martial Boggio-Pasqua, Pierre-François Loos, Denis Jacquemin
Pubblicato in: Journal of Chemical Theory and Computation, Numero 20, 2024, Pagina/e 5655-5678, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.4c00410

Variational coupled cluster for ground and excited states

Autori: Antoine Marie, Fábris Kossoski, and Pierre-François Loos
Pubblicato in: Journal of Chemical Physics, Numero 155, 2021, Pagina/e 104105, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0060698

Selected Configuration Interaction for Resonances

Autori: Yann Damour, Anthony Scemama, Fábris Kossoski, Pierre-François Loos
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 15, 2024, Pagina/e 8296-8305, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.4c02060

Compactification of determinant expansions via transcorrelation

Autori: Abdallah Ammar, Anthony Scemama, Pierre-François Loos, Emmanuel Giner
Pubblicato in: The Journal of Chemical Physics, Numero 161, 2024, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0217650

Equation generator for equation-of-motion coupled cluster assisted by computer algebra system

Autori: Raúl Quintero-Monsebaiz, Pierre-François Loos
Pubblicato in: AIP Advances, Numero 13, 2023, ISSN 2158-3226
Editore: American Institute of Physics Inc.
DOI: 10.1063/5.0163846

Reference Energies for Cyclobutadiene: Automerization and Excited States

Autori: Enzo Monino; Martial Boggio-Pasqua; Anthony Scemama; Denis Jacquemin; Pierre-François Loos
Pubblicato in: Journal of Physical Chemistry A, Numero 126, 2022, Pagina/e 4664-4679, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.2c02480

QUESTDB: a database of highly-accurate excitation energies for the electronic structure community

Autori: Mickaël Véril; Anthony Scemama; Michel Caffarel; Filippo Lipparini; Martial Boggio‐Pasqua; Denis Jacquemin; Pierre‐François Loos
Pubblicato in: Wiley Interdisciplinary Reviews: Computational Molecular Science, Numero 11, 2021, Pagina/e e1517, ISSN 1759-0876
Editore: John Wiley & Sons Inc.
DOI: 10.1002/wcms.1517

Unphysical Discontinuities, Intruder States and Regularization in GW Methods

Autori: Enzo Monino; Pierre-François Loos
Pubblicato in: Journal of Chemical Physics, Numero 156, 2022, Pagina/e 231101, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0089317

Path integral for the quartic oscillator: an accurate analytic formula for the partition function

Autori: Michel Caffarel
Pubblicato in: Journal of Mathematical Chemistry, Numero 63, 2025, Pagina/e 353-382, ISSN 0259-9791
Editore: Kluwer Academic Publishers
DOI: 10.1007/s10910-024-01671-z

"Neutral electronic excitations and derivative discontinuities: An extended <mml:math xmlns:mml=""http://www.w3.org/1998/Math/MathML""><mml:mi>N</mml:mi></mml:math>-centered ensemble density functional theory perspective"

Autori: Filip Cernatic, Pierre-François Loos, Bruno Senjean, Emmanuel Fromager
Pubblicato in: Physical Review B, Numero 109, 2024, Pagina/e 235113, ISSN 2469-9950
Editore: American Physical Society
DOI: 10.1103/physrevb.109.235113

The Bethe-Salpeter Equation Formalism: From Physics to Chemistry.

Autori: Xavier Blase; Ivan Duchemin; Denis Jacquemin; Pierre-François Loos
Pubblicato in: Journal of Physical Chemistry Letters, Numero 11, 2020, Pagina/e 7371, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.0c01875

Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies.

Autori: Loos, Pierre-Francois; Loos, Pierre-François; Scemama, Anthony; Duchemin, Ivan; Jacquemin, Denis; Blase, Xavier
Pubblicato in: Journal of Physical Chemistry Letters, Numero 11, 2020, Pagina/e 3536-3545, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.0c00460

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Bicyclic Systems.

Autori: Pierre-François Loos; Denis Jacquemin
Pubblicato in: Journal of Physical Chemistry A, Numero 125, 2021, Pagina/e 10174, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.1c08524

Reference Energies for Intramolecular Charge-Transfer Excitations

Autori: Pierre-François Loos; Massimiliano Comin; Xavier Blase; Denis Jacquemin
Pubblicato in: Journal of Chemical Theory and Computation, Numero 17, 2021, Pagina/e 3666, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.1c00226

Dynamical correction to the Bethe-Salpeter equation beyond the plasmon-pole approximation.

Autori: Pierre-François Loos; Xavier Blase
Pubblicato in: Journal of Chemical Phyics, Numero 153, 2020, Pagina/e 114120, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0023168

Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments.

Autori: Rudraditya Sarkar; Martial Boggio-Pasqua; Pierre-François Loos; Denis Jacquemin
Pubblicato in: Journal of Chemical Theory and Computation, Numero 17, 2021, Pagina/e 1106, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c01228

Scrutinizing GW-Based Methods Using the Hubbard Dimer.

Autori: S. Di Sabatino; S. Di Sabatino; P.-F. Loos; P. Romaniello
Pubblicato in: Frontiers in Chemistry, Numero 9, 2021, Pagina/e 751054, ISSN 2296-2646
Editore: Frontiers Media S.A., 2013-
DOI: 10.3389/fchem.2021.751054

Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet–Triplet Gap

Autori: Pierre-François Loos, Filippo Lipparini, Denis Jacquemin
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 14, 2023, Pagina/e 11069-11075, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.3c03042

Potential Energy Surfaces without Unphysical Discontinuities: The Coulomb Hole Plus Screened Exchange Approach.

Autori: J. Arjan Berger; Pierre-François Loos; Pina Romaniello
Pubblicato in: Journal of Chemical Theory and Computation, Numero 17, 2021, Pagina/e 191, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c00896

Analytic model for the energy spectrum of the anharmonic oscillator

Autori: Michel Caffarel
Pubblicato in: Physics Letters A, Numero 525, 2024, Pagina/e 129925, ISSN 0375-9601
Editore: Elsevier BV
DOI: 10.1016/j.physleta.2024.129925

Exact Excited-State Functionals of the Asymmetric Hubbard Dimer

Autori: Sara Giarrusso, Pierre-François Loos
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 14, 2023, Pagina/e 8780-8786, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.3c02052

Static and Dynamic Bethe-Salpeter Equations in the $T$-Matrix Approximation

Autori: Pierre-François Loos; Pina Romaniello
Pubblicato in: Journal of Chemical Physics, Numero 156, 2022, Pagina/e 164101, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.48550/arxiv.2202.07936

Excited States From State Specific Orbital Optimized Pair Coupled Cluster

Autori: Fábris Kossoski; Antoine Marie; Anthony Scemama; Michel Caffarel; Pierre-François Loos
Pubblicato in: Journal of Chemical Theory and Computation, Numero 17, 2021, Pagina/e 4756, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.1c00348

Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree

Autori: Fábris Kossoski; Yann Damour; Pierre-François Loos
Pubblicato in: Journal of Physical Chemistry Letters, Numero 13, 2022, Pagina/e 4342, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.48550/arxiv.2203.06154

The performance of CIPSI on the ground state electronic energy of benzene.

Autori: Pierre-François Loos; Yann Damour; Anthony Scemama
Pubblicato in: Journal of Chemical Physics, Numero 153, 2020, Pagina/e 176101, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0027617

Variations of the Hartree–Fock fractional-spin error for one electron

Autori: Hugh G. A. Burton, Clotilde Marut, Timothy J. Daas, Paola Gori-Giorgi, and Pierre-François Loos
Pubblicato in: Journal of Chemical Physics, Numero 155, 2021, Pagina/e 054107, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0056968

State-Specific Coupled-Cluster Methods for Excited States

Autori: Yann Damour, Anthony Scemama, Denis Jacquemin, Fábris Kossoski, Pierre-François Loos
Pubblicato in: Journal of Chemical Theory and Computation, Numero 20, 2024, Pagina/e 4129-4145, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.4c00034

Ground-and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality

Autori: Yann Damour; Raúl Quintero-Monsebaiz; Michel Caffarel; Denis Jacquemin; Fábris Kossoski; Anthony Scemama; Pierre-François Loos
Pubblicato in: Journal of Chemical Theory and Computation, Numero 19, 2023, Pagina/e 221-234, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.2c01111

A Similarity Renormalization Group Approach to Green’s Function Methods

Autori: Antoine Marie, Pierre-François Loos
Pubblicato in: Journal of Chemical Theory and Computation, Numero 19, 2023, Pagina/e 3943-3957, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.3c00281

Seniority and Hierarchy Configuration Interaction for Radicals and Excited States

Autori: Fábris Kossoski, Pierre-François Loos
Pubblicato in: Journal of Chemical Theory and Computation, Numero 19, 2023, Pagina/e 8654-8670, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.3c00946

Accurate full configuration interaction correlation energy estimates for five- and six-membered rings.

Autori: Yann Damour; Mickaël Véril; F. Kossoski; Michel Caffarel; Denis Jacquemin; Anthony Scemama; Pierre-François Loos
Pubblicato in: Journal of Chemical Physics, Numero 155, 2021, Pagina/e 134104, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.5281/zenodo.5150663

A mountaineering strategy to excited states: Accurate vertical transition energies and benchmarks for substituted benzenes

Autori: Pierre‐François Loos, Denis Jacquemin
Pubblicato in: Journal of Computational Chemistry, Numero 45, 2024, Pagina/e 1791-1805, ISSN 0192-8651
Editore: John Wiley & Sons Inc.
DOI: 10.1002/jcc.27358

Benchmarking CASPT3 Vertical Excitation Energies

Autori: Martial Boggio-Pasqua; Denis Jacquemin; Pierre-François Loos
Pubblicato in: Journal of Chemical Physics, Numero 157, 2022, Pagina/e 014103, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.48550/arxiv.2204.06480

State-Specific Configuration Interaction for Excited States

Autori: Fábris Kossoski; Pierre-François Loos
Pubblicato in: Journal of Chemical Theory and Computation, Numero 19, 2023, Pagina/e 2258–2269, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.3c00057

Perturbation Theory in the Complex Plane: Exceptional Points and Where to Find Them

Autori: Antoine Marie; Hugh G A Burton; Pierre-François Loos
Pubblicato in: J. Phys.: Condens. Matter, Numero 33, 2021, Pagina/e 283001, ISSN 0953-8984
Editore: Institute of Physics Publishing
DOI: 10.1088/1361-648x/abe795

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

Autori: Andrew M. Teale; Trygve Helgaker; Andreas Savin; Carlo Adamo; Bálint Aradi; Alexei V. Arbuznikov; Paul W. Ayers; Evert Jan Baerends; Vincenzo Barone; Patrizia Calaminici; Eric Cancès; Emily A. Carter; Pratim Kumar Chattaraj; Henry Chermette; Ilaria Ciofini; T. Daniel Crawford; Frank De Proft; John F. Dobson; Claudia Draxl; Thomas Frauenheim; Emmanuel Fromager; Patricio Fuentealba; Laura Gagliard
Pubblicato in: Physical Chemistry Chemical Physics, Numero 24, 2022, Pagina/e 28700, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.26434/chemrxiv-2022-13j2v

Rationale for the extrapolation procedure in selected configuration interaction

Autori: Hugh G. A. Burton, Pierre-François Loos
Pubblicato in: The Journal of Chemical Physics, Numero 160, 2024, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0192458

Connections between many-body perturbation and coupled-cluster theories

Autori: Raúl Quintero-Monsebaiz, Enzo Monino, Antoine Marie, Pierre-François Loos
Pubblicato in: The Journal of Chemical Physics, Numero 157, 2023, Pagina/e 231102, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0130837

Spin-Conserved and Spin-Flip Optical Excitations From the Bethe-Salpeter Equation Formalism

Autori: Enzo Monino; Pierre-François Loos
Pubblicato in: Journal of Chemical Theory and Computation, Numero 17, 2021, Pagina/e 2852, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.1c00074

On the mathematical foundations of diffusion Monte Carlo

Autori: Michel Caffarel, Pierre Del Moral, Luc de Montella
Pubblicato in: Journal of Mathematical Physics, Numero 66, 2025, Pagina/e 013301, ISSN 0022-2488
Editore: American Institute of Physics
DOI: 10.1063/5.0202800

Dynamical Kernels for Optical Excitations

Autori: Juliette Authier; Pierre-François Loos
Pubblicato in: Journal of Chemical Physics, Numero 153, 2020, Pagina/e 184105, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0028040

Book chapters (2)

The GW approximation: A quantum chemistry perspective

Autori: Antoine Marie, Abdallah Ammar, Pierre-François Loos
Pubblicato in: Advances in Quantum Chemistry, Novel Treatments of Strong Correlations, 2024, Pagina/e 157-184, ISSN 0065-3276
Editore: Elsevier
DOI: 10.1016/bs.aiq.2024.04.001

Spin-adapted selected configuration interaction in a determinant basis

Autori: Chilkuri, Vijay Gopal; Applencourt, Thomas; Gasperich, Kevin; Loos, Pierre-Francois; Scemama, Anthony
Pubblicato in: Advances in Quantum Chemistry, Numero 83, 2021, Pagina/e 65, ISSN 0065-3276
Editore: Elsevier
DOI: 10.5281/zenodo.4896768