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Slater determinants underpin most electronic structure methods, but orbital-based approaches often struggle to describe strong correlation efficiently. Geminal-

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The GW approximation has become a method of choice for predicting quasiparticle properties in solids and large molecular systems, owing to its favorable accurac

Condensed matter, including quantum, magnetic and photonic materials.

Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response prop

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 ...

Learning electronic structure calculations using ABINIT

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.

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...

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...

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...

Applications are invited for a University Assistant Professor to work in the area of theoretical chemistry, broadly defined, to be taken up in October 2026 (or earlier, by agreement). The successful a...

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 ...

Strongly correlated systems are well described as a configuration interaction of Slater determinants classified by their number of unpaired electrons. This trea

Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper presents the novel fe...

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 optica...