@TitouLoos

Theoretical chemist @CNRS @LCPQ_UMR5626 interested in excited states and developing @quantum_package #compchem #ercCoG

 Toulouse, France
pfloos.github.io/WEB_LOOS
Joined March 2013
  • Tweets2.1K
  • Following2.4K
  • Followers2.4K
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arxiv.org/abs/2610.04107 #compchem

PyCC: A Reference Quantum Chemistry Python Package for Education,...

PyCC is a Python-based quantum chemistry package that emphasizes coupled cluster and related methods. Developed over the last five years, PyCC's purpose is to provide a clear reference...

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Pierre-Francois Loos retweeted
Mauricio Rodríguez-Mayorga@mau_rod_mayOct 5
New work analyzing Bogoliubov scGW and scGF2 methods. arxiv.org/abs/2610.03357 a work done with @TitouLoos and Johannes Tolle 😏

Bogoliubov self-consistent $GW$ and second-order Green's...

Describing fermionic systems with attractive interactions, such as superconductors and atomic nuclei, beyond the mean-field level remains a central challenge. In this work, we investigate the...

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arxiv.org/abs/2610.03583 #compchem

CIS(2): a state-specific, size-intensive perturbative correction...

We present a state-specific second-order perturbation theory based on a configuration interaction singles (CIS) reference and its generalized Fock operator. Starting from a fully internally...

arxiv.org
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arxiv.org/abs/2609.34128 #compchem

Bogoliubov coupled-cluster theory for su(2) Hamiltonians

Coupled-cluster theory is the method of choice for weakly correlated systems, but in strongly correlated systems where the mean-field reference is qualitatively poor, it can break down badly....

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arxiv.org/abs/2609.32884 #compchem

Reduced scaling implementation of the coupled cluster-based static...

An improved algorithm to implement our previously proposed static quantum embedding method MPCC (J. Chem. Phys. 161, 164107 (2024)) is presented. It uses the density-fitting (DF) approximation for...

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arxiv.org/abs/2609.29271 #compchem

Full-frequency GW from Cayley-transformed self-energy moments

The dynamical GW self-energy approximation is a key computational tool to provide the fundamental spectrum of electronic systems. We reformulate this approximation, representing the particle and...

arxiv.org
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arxiv.org/abs/2609.26703 #compchem

Real-Frequency Diagrammatics with Pole Representations

Finite-temperature many-body theories are typically formulated in imaginary time, where they are amenable to efficient numerical treatment. However, the extraction of spectral properties from the...

arxiv.org
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arxiv.org/abs/2609.25330 #compchem

Near Chemical Accuracy From Size-Consistent Padé Resummed...

Padé resummation of the correlation energy from Møller-Plesset (MP) perturbation theory is not size-consistent and is therefore seldom used. We present an orbital-based Padé resummation of...

arxiv.org
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arxiv.org/abs/2609.21631 #compchem

Reformulating Pfaffian Quantum Monte Carlo with the Hybrid Monte...

Pfaffian quantum Monte Carlo extends auxiliary field methods to anomalous fermionic Hamiltonians, opening access to pairing systems and Hubbard--Stratonovich decompositions that are unavailable in...

arxiv.org
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Pierre-Francois Loos retweeted
CNRS 🌍
@CNRSSep 17
🏅The physicist Jacqueline Bloch, a specialist in polaritons, has been awarded the CNRS 2026 Gold Medal, in recognition of her work and major achievements in quantum physics and non linear optics. news.cnrs.fr/articles/jacque…

CNRS News

The outstanding physicist Jacqueline Bloch is a specialist in polaritons, microscopic objects halfway between matter and light. She has just been awarded the CNRS Gold Medal, France’s highest

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Pierre-Francois Loos retweeted
CNRS 🌍
@CNRSSep 17
#Communiqué 🗞️ Le CNRS décerne sa médaille d’or 2026 à la physicienne Jacqueline Bloch, elle est récompensée pour ses travaux pionniers consacrés aux polaritons, des particules hybrides résultant du couplage entre lumière et matière. 👉 cnrs.fr/fr/presse/le-cnrs-de… #TalentsCNRS 🏅
Jacqueline Bloch médailles d'or 2026 du CNRS

ALT Jacqueline Bloch médailles d'or 2026 du CNRS

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Pierre-Francois Loos retweeted
CNRS à Paris-Saclay@CNRSIdFSudSep 17
🥇 👏 Le CNRS décerne sa médaille d’or 2026 à Jacqueline Bloch, directrice de recherche CNRS au Centre de nanosciences et de nanotechnologies (C2N - CNRS/Université Paris-Saclay/Université Paris Cité) situé à Palaiseau (Essonne). ▶️ cnrs.fr/fr/presse/le-cnrs-de…
Jacqueline Bloch, lauréate de la médaille d'or 2026 du CNRS. © Cyril Frésillon / CNRS Images

ALT Jacqueline Bloch, lauréate de la médaille d'or 2026 du CNRS. © Cyril Frésillon / CNRS Images

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arxiv.org/abs/2609.16587 #compchem

Hartree-Fock Density-Matrix Renormalization Group for Very Long Chains

We formulate Hartree--Fock as a density-matrix renormalization group (DMRG) sweep of a single Slater determinant, assuming a density--density electron--electron interaction. We compress the...

arxiv.org
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arxiv.org/abs/2609.13018 #compchem

First application of the transcorrelated method to noncovalent...

We present the first application of transcorrelated (TC) coupled-cluster (CC) theory to noncovalent interactions within the xTC approximation. The method is assessed for the A24 dataset of...

arxiv.org
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arxiv.org/abs/2609.13098 #compchem

Accelerating Periodic Coupled Cluster and Algebraic Diagrammatic...

We present a unified frozen natural orbital (FNO) framework for periodic Gaussian-orbital post-Hartree-Fock calculations with explicit k-point sampling. The approach includes conventional...

arxiv.org
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arxiv.org/abs/2609.10829 #compchem

Selected Coupled Cluster Guided by Selected Configuration Interaction

Coupled Cluster (CC) theory is one of the most popular correlated wavefunction methods, yet the steep computational cost scaling of CC truncated at higher rank limits its application. Modern...

arxiv.org
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arxiv.org/abs/2609.08983 #compchem

Time-Dependent Density Functional Theory with Coulomb Interactions

We provide the first fully rigorous justification of time-dependent density functional theory in the continuum: Given a time-dependent density, we prove that there exists an external potential,...

arxiv.org
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arxiv.org/abs/2609.08087 #compchem

Construction of downfolded Hamiltonians from projective transcorrelation

Projective transcorrelation recovers the short-range electron correlation by a similarity transformation with a geminal function $f(r_{12})$, at the cost of an effective Hamiltonian containing a...

arxiv.org
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arxiv.org/abs/2609.09034 #compchem

Balanced and broadly-normed meta-generalized gradient approximation

Conventional semi-local density functional approximations for the exchange-correlation energy systematically underestimate fundamental band gaps. Advanced meta-generalized gradient approximations...

arxiv.org
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arxiv.org/abs/2609.10164 #compchem

Resolving the ground state intersection problem in coupled cluster theory

A physically correct description of ground state conical intersections is essential for simulating non-adiabatic dynamics of radiationless decay to the electronic ground state. Coupled cluster...

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