PT-symmetric electronic structure theory

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Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

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

Author(s): Antoine Marie, Pina Romaniello, Pierre-François Loos
Published in: Physical Review B, Issue 110, 2024, Page(s) 115155, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.110.115155

How accurate are EOM-CC4 vertical excitation energies?

Author(s): Pierre-François Loos; Devin A. Matthews; Filippo Lipparini; Denis Jacquemin
Published in: Journal of Chemical Physics, Issue 154, 2021, Page(s) 221103, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.5281/zenodo.4739288

Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies

Author(s): Rudraditya Sarkar; Pierre-François Loos; Martial Boggio-Pasqua; Denis Jacquemin
Published in: Journal of Chemical Theory and Computation, Issue 18, 2022, Page(s) 2418-2436, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.48550/arxiv.2111.15386

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

Author(s): Enzo Monino, Pierre-François Loos
Published in: The Journal of Chemical Physics, Issue 159, 2023, Page(s) 034105, ISSN 0021-9606
Publisher: 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

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

Cumulant Green's function methods for molecules

Author(s): Pierre-François Loos, Antoine Marie, Abdallah Ammar
Published in: Faraday Discussions, Issue 254, 2024, Page(s) 240-260, ISSN 1359-6640
Publisher: Royal Society of Chemistry
DOI: 10.1039/d4fd00037d

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

Author(s): Pierre-François Loos; Filippo Lipparini; Devin A. Matthews; Aymeric Blondel; Denis Jacquemin
Published in: Journal of Chemical Theory and Computation, Issue 18, 2022, Page(s) 4418-4427, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.48550/arxiv.2204.11658

Reference Vertical Excitation Energies for Transition Metal Compounds

Author(s): Denis Jacquemin, Fábris Kossoski, Franck Gam, Martial Boggio-Pasqua, Pierre-François Loos
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, Page(s) 8782-8800, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c01080

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

Author(s): Abdallah Ammar, Antoine Marie, Mauricio Rodríguez-Mayorga, Hugh G. A. Burton, Pierre-François Loos
Published in: The Journal of Chemical Physics, Issue 160, 2024, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0196561

Reference Energies for Valence Ionizations and Satellite Transitions

Author(s): Antoine Marie, Pierre-François Loos
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 4751-4777, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c00216

Reference Energies for Double Excitations: Improvement and Extension

Author(s): Fábris Kossoski, Martial Boggio-Pasqua, Pierre-François Loos, Denis Jacquemin
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 5655-5678, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c00410

Variational coupled cluster for ground and excited states

Author(s): Antoine Marie, Fábris Kossoski, and Pierre-François Loos
Published in: Journal of Chemical Physics, Issue 155, 2021, Page(s) 104105, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0060698

Selected Configuration Interaction for Resonances

Author(s): Yann Damour, Anthony Scemama, Fábris Kossoski, Pierre-François Loos
Published in: The Journal of Physical Chemistry Letters, Issue 15, 2024, Page(s) 8296-8305, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.4c02060

Compactification of determinant expansions via transcorrelation

Author(s): Abdallah Ammar, Anthony Scemama, Pierre-François Loos, Emmanuel Giner
Published in: The Journal of Chemical Physics, Issue 161, 2024, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0217650

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

Author(s): Raúl Quintero-Monsebaiz, Pierre-François Loos
Published in: AIP Advances, Issue 13, 2023, ISSN 2158-3226
Publisher: American Institute of Physics Inc.
DOI: 10.1063/5.0163846

Reference Energies for Cyclobutadiene: Automerization and Excited States

Author(s): Enzo Monino; Martial Boggio-Pasqua; Anthony Scemama; Denis Jacquemin; Pierre-François Loos
Published in: Journal of Physical Chemistry A, Issue 126, 2022, Page(s) 4664-4679, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.2c02480

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

Author(s): Mickaël Véril; Anthony Scemama; Michel Caffarel; Filippo Lipparini; Martial Boggio‐Pasqua; Denis Jacquemin; Pierre‐François Loos
Published in: Wiley Interdisciplinary Reviews: Computational Molecular Science, Issue 11, 2021, Page(s) e1517, ISSN 1759-0876
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/wcms.1517

Unphysical Discontinuities, Intruder States and Regularization in GW Methods

Author(s): Enzo Monino; Pierre-François Loos
Published in: Journal of Chemical Physics, Issue 156, 2022, Page(s) 231101, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0089317

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

Author(s): Michel Caffarel
Published in: Journal of Mathematical Chemistry, Issue 63, 2025, Page(s) 353-382, ISSN 0259-9791
Publisher: 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"

Author(s): Filip Cernatic, Pierre-François Loos, Bruno Senjean, Emmanuel Fromager
Published in: Physical Review B, Issue 109, 2024, Page(s) 235113, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.109.235113

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

Author(s): Xavier Blase; Ivan Duchemin; Denis Jacquemin; Pierre-François Loos
Published in: Journal of Physical Chemistry Letters, Issue 11, 2020, Page(s) 7371, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.0c01875

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

Author(s): Loos, Pierre-Francois; Loos, Pierre-François; Scemama, Anthony; Duchemin, Ivan; Jacquemin, Denis; Blase, Xavier
Published in: Journal of Physical Chemistry Letters, Issue 11, 2020, Page(s) 3536-3545, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.0c00460

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

Author(s): Pierre-François Loos; Denis Jacquemin
Published in: Journal of Physical Chemistry A, Issue 125, 2021, Page(s) 10174, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.1c08524

Reference Energies for Intramolecular Charge-Transfer Excitations

Author(s): Pierre-François Loos; Massimiliano Comin; Xavier Blase; Denis Jacquemin
Published in: Journal of Chemical Theory and Computation, Issue 17, 2021, Page(s) 3666, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c00226

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

Author(s): Pierre-François Loos; Xavier Blase
Published in: Journal of Chemical Phyics, Issue 153, 2020, Page(s) 114120, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0023168

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

Author(s): Rudraditya Sarkar; Martial Boggio-Pasqua; Pierre-François Loos; Denis Jacquemin
Published in: Journal of Chemical Theory and Computation, Issue 17, 2021, Page(s) 1106, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c01228

Scrutinizing GW-Based Methods Using the Hubbard Dimer.

Author(s): S. Di Sabatino; S. Di Sabatino; P.-F. Loos; P. Romaniello
Published in: Frontiers in Chemistry, Issue 9, 2021, Page(s) 751054, ISSN 2296-2646
Publisher: 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

Author(s): Pierre-François Loos, Filippo Lipparini, Denis Jacquemin
Published in: The Journal of Physical Chemistry Letters, Issue 14, 2023, Page(s) 11069-11075, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.3c03042

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

Author(s): J. Arjan Berger; Pierre-François Loos; Pina Romaniello
Published in: Journal of Chemical Theory and Computation, Issue 17, 2021, Page(s) 191, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c00896

Analytic model for the energy spectrum of the anharmonic oscillator

Author(s): Michel Caffarel
Published in: Physics Letters A, Issue 525, 2024, Page(s) 129925, ISSN 0375-9601
Publisher: Elsevier BV
DOI: 10.1016/j.physleta.2024.129925

Exact Excited-State Functionals of the Asymmetric Hubbard Dimer

Author(s): Sara Giarrusso, Pierre-François Loos
Published in: The Journal of Physical Chemistry Letters, Issue 14, 2023, Page(s) 8780-8786, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.3c02052

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

Author(s): Pierre-François Loos; Pina Romaniello
Published in: Journal of Chemical Physics, Issue 156, 2022, Page(s) 164101, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.48550/arxiv.2202.07936

Excited States From State Specific Orbital Optimized Pair Coupled Cluster

Author(s): Fábris Kossoski; Antoine Marie; Anthony Scemama; Michel Caffarel; Pierre-François Loos
Published in: Journal of Chemical Theory and Computation, Issue 17, 2021, Page(s) 4756, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c00348

Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree

Author(s): Fábris Kossoski; Yann Damour; Pierre-François Loos
Published in: Journal of Physical Chemistry Letters, Issue 13, 2022, Page(s) 4342, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.48550/arxiv.2203.06154

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

Author(s): Pierre-François Loos; Yann Damour; Anthony Scemama
Published in: Journal of Chemical Physics, Issue 153, 2020, Page(s) 176101, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0027617

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

Author(s): Hugh G. A. Burton, Clotilde Marut, Timothy J. Daas, Paola Gori-Giorgi, and Pierre-François Loos
Published in: Journal of Chemical Physics, Issue 155, 2021, Page(s) 054107, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0056968

State-Specific Coupled-Cluster Methods for Excited States

Author(s): Yann Damour, Anthony Scemama, Denis Jacquemin, Fábris Kossoski, Pierre-François Loos
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 4129-4145, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c00034

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

Author(s): Yann Damour; Raúl Quintero-Monsebaiz; Michel Caffarel; Denis Jacquemin; Fábris Kossoski; Anthony Scemama; Pierre-François Loos
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, Page(s) 221-234, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.2c01111

Author(s): Antoine Marie, Pierre-François Loos
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, Page(s) 3943-3957, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c00281

Seniority and Hierarchy Configuration Interaction for Radicals and Excited States

Author(s): Fábris Kossoski, Pierre-François Loos
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, Page(s) 8654-8670, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c00946

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

Author(s): Yann Damour; Mickaël Véril; F. Kossoski; Michel Caffarel; Denis Jacquemin; Anthony Scemama; Pierre-François Loos
Published in: Journal of Chemical Physics, Issue 155, 2021, Page(s) 134104, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.5281/zenodo.5150663

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

Author(s): Pierre‐François Loos, Denis Jacquemin
Published in: Journal of Computational Chemistry, Issue 45, 2024, Page(s) 1791-1805, ISSN 0192-8651
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/jcc.27358

Benchmarking CASPT3 Vertical Excitation Energies

Author(s): Martial Boggio-Pasqua; Denis Jacquemin; Pierre-François Loos
Published in: Journal of Chemical Physics, Issue 157, 2022, Page(s) 014103, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.48550/arxiv.2204.06480

State-Specific Configuration Interaction for Excited States

Author(s): Fábris Kossoski; Pierre-François Loos
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, Page(s) 2258–2269, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c00057

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

Author(s): Antoine Marie; Hugh G A Burton; Pierre-François Loos
Published in: J. Phys.: Condens. Matter, Issue 33, 2021, Page(s) 283001, ISSN 0953-8984
Publisher: Institute of Physics Publishing
DOI: 10.1088/1361-648x/abe795

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

Author(s): 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
Published in: Physical Chemistry Chemical Physics, Issue 24, 2022, Page(s) 28700, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.26434/chemrxiv-2022-13j2v

Rationale for the extrapolation procedure in selected configuration interaction

Author(s): Hugh G. A. Burton, Pierre-François Loos
Published in: The Journal of Chemical Physics, Issue 160, 2024, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0192458

Connections between many-body perturbation and coupled-cluster theories

Author(s): Raúl Quintero-Monsebaiz, Enzo Monino, Antoine Marie, Pierre-François Loos
Published in: The Journal of Chemical Physics, Issue 157, 2023, Page(s) 231102, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0130837

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

Author(s): Enzo Monino; Pierre-François Loos
Published in: Journal of Chemical Theory and Computation, Issue 17, 2021, Page(s) 2852, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c00074

On the mathematical foundations of diffusion Monte Carlo

Author(s): Michel Caffarel, Pierre Del Moral, Luc de Montella
Published in: Journal of Mathematical Physics, Issue 66, 2025, Page(s) 013301, ISSN 0022-2488
Publisher: American Institute of Physics
DOI: 10.1063/5.0202800

Dynamical Kernels for Optical Excitations

Author(s): Juliette Authier; Pierre-François Loos
Published in: Journal of Chemical Physics, Issue 153, 2020, Page(s) 184105, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0028040

The GW approximation: A quantum chemistry perspective

Author(s): Antoine Marie, Abdallah Ammar, Pierre-François Loos
Published in: Advances in Quantum Chemistry, Novel Treatments of Strong Correlations, 2024, Page(s) 157-184, ISSN 0065-3276
Publisher: Elsevier
DOI: 10.1016/bs.aiq.2024.04.001

Spin-adapted selected configuration interaction in a determinant basis

Author(s): Chilkuri, Vijay Gopal; Applencourt, Thomas; Gasperich, Kevin; Loos, Pierre-Francois; Scemama, Anthony
Published in: Advances in Quantum Chemistry, Issue 83, 2021, Page(s) 65, ISSN 0065-3276
Publisher: Elsevier
DOI: 10.5281/zenodo.4896768

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