M. Rodríguez-Mayorga

PhD Position Available in Toulouse (France) jiscmail.ac.uk/cgi-bin/wa-jis…

5- and 6-Membered Rings: A Natural Orbital Functional Study The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces selectio...

I'm happy to share my new article in collaboration with Prof. Mario Piris and @imitxelena003.bsky.social, from @theochemehu.bsky.social
Here, we show that GNOF/GNOFm can reproduce CCSD(T) trends, capturing correlation and dipole moments. 📊 #QuantumChemistry #NOF #JCTC
pubs.acs.org/doi/10.1021/...

PhD position (Marseille) — Nonadiabatic dynamics of excitonic states in chiral hybrid interfaces A fully funded PhD position (three years) will be available at Aix-Marseille University (amU), Marseille, co-supervised by Prof. Mario Barbatti (ICR, amU/CNRS) and Dr. Josene Toldo (LCH, Lyon1 Univers...

PhD position in Marseille, France #CompChem

euraxess.ec.europa.eu/jobs/412907

Postdoc position (Marseille) — Nonadiabatic dynamics of excitonic states in chiral hybrid interfaces A postdoc position (two years) will be available at Aix-Marseille University (amU), Marseille, co-supervised by Prof. Mario Barbatti (ICR, amU/CNRS) and Dr. Josene Toldo (LCH, Lyon1 University). The s...

Postdoc position in Marseille. #CompChem

euraxess.ec.europa.eu/jobs/412917

Connection between $GW$ and Extended Coupled Cluster Coupled-cluster (CC) theory and Green's function many-body perturbation theory (MBPT) have long evolved as distinct yet complementary frameworks for describing electronic correlation. While CC methods...

arxiv.org/abs/2602.10887 #compchem

I have a three-year PDRA position to work on the development of adaptive embedding methods. Please share this with anyone who may be interested. #CompChem www.ucl.ac.uk/work-at-ucl/...

you had me at health care... 🥰

Now out in @acs.org JCTC:

pubs.acs.org/doi/full/10....

ISTPC 2026 lcqs.unistra.fr/istpc-2026/

Connections between Richardson–Gaudin states, perfect-pairing, and pair coupled-cluster theory Slater determinants underpin most electronic structure methods, but orbital-based approaches often struggle to describe strong correlation efficiently. Geminal-

Work with @titouloos.bsky.social @marm314.bsky.social :
PP is an independent pair model with a reference Hamiltonian. The corresponding PT2 correction \approx pCCD.

Here, seniority-zero correction only in the valence. The real correction coming soon.

DoNOF 2.0

New open-source program to run NOF calculations is out!
Fast to try: easy dependencies and gfortran compilation, enjoy😀
arxiv.org/pdf/2512.13550
any recommendations... at github.com/DoNOF/
#compchem #rdmft #noft

Congrats @marcgarciaborras.bsky.social

Research Fellow in Theoretical Quantum Chemistry at UCL Apply now for the Research Fellow in Theoretical Quantum Chemistry role on jobs.ac.uk - the leading job board for higher education jobs. View details.

Are you looking for an exciting project to develop novel wavefunction theory for open-shell ground and excited states in molecules?

We have an postdoctoral opening at @uclchemistry.bsky.social. Deadline 15-Dec-25.

Find out more at www.hughburton.com

www.jobs.ac.uk/job/DPR288/r...

Parquet theory for molecular systems: Formalism and static kernel parquet approximation The GW approximation has become a method of choice for predicting quasiparticle properties in solids and large molecular systems, owing to its favorable accurac

Parquet theory for molecular systems: Formalism and static kernel parquet approximation pubs.aip.org/aip/jcp/arti... #compchem

Two tenure track positions in computational physics @aalto.fi: www.aalto.fi/en/open-posi...

Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response prop

doi.org/10.1063/5.0288278 Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials. #compchem

Analytic $G_0W_0$ gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatment The accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be accessed directly from ...

arxiv.org/abs/2510.23275 #compchem

Professor Emeritus Axel D. Becke @dalhousieu.bsky.social has passed away at age 72.

Yes

ABINIT School 2026

Learning electronic structure calculations using ABINIT

Feb. 2 - 6 2026 - Bruyères-le-Châtel, France abischool.abinit.org

Fully Analytic Nuclear Gradients for the Bethe–Salpeter Equation 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 optical excitations in molecules. In this Letter, we present the first derivation and implementation of fully analytic nuclear gradients for the BSE@G0W0 method. Building on recent developments for G0W0 nuclear gradients, we derive analytic nuclear gradients for several BSE@G0W0 variants. We validate our implementation against numerical gradients and compare excited-state geometries and adiabatic excitation energies obtained from different BSE@G0W0 variants with those from state-of-the-art wave function methods.

Fully Analytic Nuclear Gradients for the Bethe–Salpeter Equation | The Journal of Physical Chemistry Letters pubs.acs.org/doi/10.1021/... #compchem

The 3e- of each Li are indistinguible and all contribute to the observed local 0.5 (spin up + spin down) probablity. They are entangled but not just n electrons.. all are if you treat the system like a FCI wavefunction. So yes, fragments should be entangled that is my guess

For H2 I think they should but for any other system you cannot really say what pair of electrons forms the bond. All participate in the bond when you think about the FCI wavefunction. Same for the cleavage, if you break H_n you get n electrons entagled, but if you break Li_n

Connections between Richardson-Gaudin States, Perfect-Pairing, and Pair Coupled-Cluster Theory Slater determinants underpin most electronic structure methods, but orbital-based approaches often struggle to describe strong correlation efficiently. Geminal-based theories, by contrast, naturally c...

arxiv.org/abs/2510.06144 Exploring the "Connections between Richardson-Gaudin States, Perfect-Pairing, and Pair Coupled-Cluster Theory." #compchem @titouloos.bsky.social @johnsontheochem.bsky.social

Using topology for understanding your computational results The integration of quantum theory (QT) into chemistry has significantly enhanced computational accuracy, yet challenges remain in translating quantum mechanical results into intuitive chemical concept...

#compchem Using topology for understanding your computational results (J. Contreras-Garcia, collaboration A. Pendas) www.degruyterbrill.com/document/doi...

Eduard Matito and Mario Piris from our lab presenting their recent work at QVEST2025 at Schloss Ringberg
@dipcehu.bsky.social
@ehu.eus

🚨Abstracts for POSTERS still accepted🚨

➡️ jtms2025.sciencesconf.org

Don't forget to complete your registration/payment before October 10th⚠️

@reseauscf.bsky.social
@sfp-physique.bsky.social
@cecamevents.bsky.social
@icmcb.bsky.social
@icgmmontpellier.bsky.social
@univbordeaux.bsky.social

A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method We present a reusable, open-source software implementation of the second-order trust region algorithm in the new OpenTrustRegion library. We apply the implementation to the general-purpose optimizatio...

New preprint online today - spearheaded by my very talented postdoc, Jonas - on a new reusable, open-source software implementation of the second-order trust region algorithm:

arxiv.org/abs/2509.13931

Here are some of the reasons why this library may be useful for a great many in our community. 👇

#chemjobs #compchem

Assistant Professorship in Theoretical Chemistry at University of Cambridge

www.ch.cam.ac.uk/job/52637

Parquet theory for molecular systems. I. Formalism and static kernel parquet approximation The $GW$ approximation has become a method of choice for predicting quasiparticle properties in solids and large molecular systems, owing to its favorable accuracy-cost balance. However, its accuracy ...

arxiv.org/abs/2509.03253 #compchem