The translational potential of drug-induced hypothermia in acute ischemic stroke

Hypothermia induced by chlorpromazine and promethazine is cerebroprotective in animal models and safe in patients with ischemic stroke.

scim.ag

Richardson-Gaudin states of non-zero seniority III: The Perfect-Pairing limit

Strongly correlated electrons can be treated with a configuration interaction of Slater determinants grouped by number of unpaired electrons with exponential cost. The first two papers in this series ...

arxiv.org

From Full Dynamic to Pure Static: A Family of $GW$-Based Approximations

We introduce a systematic hierarchy of one-body Green's function methods derived from the $GW$ approximation, constructed by progressively reducing the dynamical content of the self-energy. Starting from the fully dynamical Dyson formulation, we generate a family of approximations that interpolates between the standard $GW$ approximation to purely static effective single-particle Hamiltonians. This framework enables a controlled investigation of the role of dynamical effects and particle-hole coupling in the description of ionization potentials. Within this unified formalism, the hole and particle branches can be selectively decoupled through downfolding strategies into reduced one-particle spaces. By benchmarking the different members of this hierarchy on molecular ionization energies, we assess their accuracy, numerical robustness, and algorithmic complexity. We demonstrate that consistently derived partially static schemes can yield reliable quasiparticle energies while significantly simplifying the underlying eigenvalue problem. We further introduce a novel static Hermitian self-energy obtained as the static limit of this hierarchy. Despite its conceptually distinct origin, it produces results remarkably close to those of qs$GW$, thereby providing an alternative static route toward partial self-consistency.

arxiv.org

jiscmail.ac.uk

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...

pubs.acs.org

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...

euraxess.ec.europa.eu

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...

euraxess.ec.europa.eu

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

UCL – University College London

UCL is consistently ranked as one of the top ten universities in the world (QS World University Rankings 2010-2022) and is No.2 in the UK for research power (Research Excellence Framework 2021).

ucl.ac.uk

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...

pubs.acs.org

ISTPC 2026 - Laboratoire de Chimie Quantique de Strasbourg

Under construction. More to come after the Christmas break.

lcqs.unistra.fr

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-

pubs.aip.org

arxiv.org

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.

jobs.ac.uk

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

pubs.aip.org

Assistant Professors, Computational Physics | Aalto University

Condensed matter, including quantum, magnetic and photonic materials.

aalto.fi

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

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

ABINIT School

Learning electronic structure calculations using ABINIT

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.

pubs.acs.org

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

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...

degruyterbrill.com

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...

arxiv.org