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Reliable theoretical predictions of noncovalent interaction energies, which are important e.g. in drug-design and hydrogen-storage applications, belong to longstanding challenges of contemporary quantum chemistry. In this respect, the…
For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA…
Point defects critically influence the properties of materials and devices, yet density functional theory (DFT) remains computationally demanding for defect supercell calculations. Machine learning interatomic potentials (MLIPs) offer high…
Hydrogen exhibits unusual behaviors at megabar pressures, with consequences for planetary science, condensed matter physics and materials science. Experiments at such extreme conditions are challenging, often resulting in hard-to-interpret…
As hydrogen is touted as a key player in the decarbonization of modern society, it is critical to enable quantitative H analysis at high spatial resolution, if possible at the atomic scale. Indeed, H has a known deleterious impact on the…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
The fabrication, utilisation, and efficiency of quantum technologies rely on a good understanding of quantum thermodynamic properties. Many-body systems are often used as hardware for these quantum devices, but interactions between…
We establish a physically meaningful representation of a quantum energy density for use in Quantum Monte Carlo calculations. The energy density operator, defined in terms of Hamiltonian components and density operators, returns the correct…
Heavy-ion collisions can be simulated by means of comprehensive approaches, to include the many different reaction mechanisms which may contribute. QMD models and their relativistic extensions are examples of these approaches based on Monte…
Drawing on experimental data for baryon resonances, Hamiltonian effective field theory (HEFT) is used to predict the positions of the finite-volume energy levels to be observed in lattice QCD simulations. We have studied the low-lying…
The hydration or binding free energy of a drug-like molecule is a key data for early stage drug discovery. Hundreds of thousands of evaluations are needed, which rules out the exhaustive use of atomistic simulations and free energy methods.…
Double hybrid (DH) density functionals are amongst the most accurate density functional approximations developed so far, largely due to incorporation of correlation effects from unoccupied orbitals via second order perturbation theory…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…
The protosolar helium mass-fraction is a key ingredient of solar, planetary models and enrichment laws. However, the assumed values often rely on simplified descriptions of the transport of chemicals in solar models. They are also based on…
A hot, dense medium called a Quark Gluon Plasma (QGP) is created in ultrarelativistic heavy ion collisions. Hard parton scatterings generate high momentum partons that traverse the medium, which then fragment into sprays of particle called…
Mix-cumulants of conserved charge distributions are sensitive observables for probing properties of the QCD medium and phase transition in heavy-ion collisions. To perform precise measurements, efficiency correction is one of the most…
We employ a top-quark mass measurement technique in the dilepton channel with {\it in situ} jet energy scale calibration. Three variables having different jet energy scale dependences are used simultaneously to extract not only the…
Observations of Jupiter's gravity field by Juno have revealed surprisingly small values for the high order gravitational moments, considering the abundances of heavy elements measured by Galileo 20 years ago. The derivation of recent…