Pierre-Francois Loos
@TitouLoos
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Theoretical chemist @CNRS @LCPQ_UMR5626 interested in excited states and developing @quantum_package #compchem #ercCoG
Toulouse, France
Joined March 2013
First paper by Loris Burth showing how to use GW with CAP in collaboration with @FKossoski. Found out that qsGW is basically as accurate as EA-EOM-CCSD for shape resonances for a lower computational cost @LCPQ_UMR5626 @pterosor #compchem.
[2507.03496] Complex Absorbing Potential Green's Function Methods for Resonances #compchem
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[2507.03496] Complex Absorbing Potential Green's Function Methods for Resonances #compchem
arxiv.org
The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based...
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[2507.02160] Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation #compchem
arxiv.org
The Bethe-Salpeter equation (BSE) formalism, combined with the $GW$ approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method for predicting...
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RT @timgould_scienc: We put chemical space (in GMTKN55) on a hardcore diet to produce Slim sets, that summarise the original data using sma….
pubs.acs.org
The construction of large benchmark sets has accelerated advancement of quantum chemistry methods, especially in density functional theory and lower-cost methods. However, these large benchmark sets...
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RT @GDR_NBODY: The third general congress of the @GDR_NBODY research network is underway at the @Univ_Lorraine. Talks by Matteo Gatti, Mari….
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🦣 update of #QUESTDB (Database of Highly-Accurate Excitation Energies) 🦖 Latest #preprint on #QUESTDB is just out on @arXiv ( with its @github repo ( where we have compiled all the data in various formats. Please share! #compchem.
github.com
QUESTDB: A Database of Highly-Accurate Excitation Energies - pfloos/QUESTDB
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RT @nagyrpeter: 25.1 release of MRCC #compchem package at . - feature review paper: - basi….
pubs.acs.org
Parallel algorithms to accelerate explicitly correlated second-order Mo̷ller–Plesset (MP2) and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] calculations and benchmarks on...
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RT @pterosor: The 2nd workshop on emerging excited state methods is under way! Thank you all for traveling to Toulouse. #compchem. https://….
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Excited-state-specific Kohn–Sham formalism for the asymmetric Hubbard dimer #compchem.
pubs.aip.org
Building on our recent study [Giarrusso and Loos, J. Phys. Chem. Lett. 14, 8780 (2023)], we explore the generalization of the ground-state Kohn–Sham (KS) formal
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Anomalous propagators and the particle–particle channel: Bethe–Salpeter equation #compchem.
pubs.aip.org
The Bethe–Salpeter equation has been extensively employed to compute the two-body electron–hole propagator and its poles, which correspond to the neutral excita
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RT @SaraGiarr: Our latest work on ``exotic" ideas to develop accurate approximations for the KS potential is published open access. Check i….
pubs.aip.org
We model the Hartree-exchange–correlation potential of Kohn–Sham (KS) density-functional theory adopting a novel strategy inspired by the strictly correlated-el
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RT @Piotr_deSilva: It's been a while since my paper on singlet-triplet inversion. Now we have something more to say about it. Check the pre….
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[2502.17683] Using Matrix-Free Tensor-Network Optimizations to Construct a Reduced-Scaling and Robust Second-Order Møller-Plesset Theory #compchem
arxiv.org
We investigate the efficient combination of the canonical polyadic decomposition (CPD) and tensor hyper-contraction (THC) approaches. We first present a novel low-cost CPD solver which leverages a...
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RT @nagyrpeter: 5 years of #compchem devel. in . - open-ended CC.- fast closed- & open-shell LNO-CCSD(T).- basis se….
pubs.acs.org
mrcc is a versatile suite of quantum chemistry programs designed for accurate ab initio and density functional theory (DFT) calculations. This contribution outlines the general features and recent...
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[2502.08753] A Guide to Molecular Properties from the Bethe-Salpeter Equation #compchem
arxiv.org
The Bethe-Salpeter equation (BSE) combined with the Green's function GW method has successfully transformed into a robust computational tool to describe light-matter interactions and excitation...
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[2502.04631] The Conundrum of Diffuse Basis Sets: A Blessing for Accuracy yet a Curse for Sparsity #compchem
arxiv.org
Diffuse atomic orbital basis sets have proven to be essential to obtain accurate interaction energies, especially in regard to non-covalent interactions. However, they also have a detrimental...
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RT @james_shee: Happy to share 3 papers published last month:. A generalized ph-AFQMC model for strong correlation ..
pubs.acs.org
Generalized Hartree–Fock (GHF) is a long-established electronic structure method that can lower the energy (compared to spin-restricted variants) by breaking physical wave function symmetries, namely...
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[2502.03098] Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods #compchem
arxiv.org
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD)...
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New model for the excited states of the uniform electron gas (kinetic, exchange & leading term of correlation). Hopefully, useful to construct state-specific density-functional approximations for excited states. 🌻Comments welcome! 🌺@LCPQ_UMR5626 @pterosor #compchem #UEG #DFT.
[2502.02378] Excited States of the Uniform Electron Gas #compchem
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