A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder

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The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied ...

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science. Despite this success, hybrid functionals have the drawback of containing undetermined parameters. To overc ...

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We extend the quasiparticle self-consistent approach beyond the GW approximation by using a range separated vertex function. The developed approach yields band gaps, dielectric constants, and band positions with an accuracy similar to highest-level electro ...

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A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder

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Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

Koopmans Spectral Functionals in Periodic Boundary Conditions

Nonempirical hybrid functionals for advanced electronic-structure calculations

Efficient implementation of atom-density representations

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Redefining Energy Density for an uniaxial Dielectric Elastomer Actuator

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

Deterministic and Statistical Approaches to Quantum Chemistry

Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT