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Fixed node diffusion Monte Carlo energies for over one thousand small organic...
In the past decade, quantum diffusion Monte Carlo (DMC) has been demonstrated to successfully predict the energetics and properties of a wide range of molecules and solids by... -
Automated prediction of ground state spin for transition metal complexes
Predicting the ground state spin of transition metal complexes is a challenging task. Previous attempts have been focused on specific regions of chemical space, whereas a more... -
Fixed node diffusion Monte Carlo energies for over one thousand small organic...
In the past decade, quantum diffusion Monte Carlo (DMC) has been demonstrated to successfully predict the energetics and properties of a wide range of molecules and solids by... -
Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the ce...
The phase of the quantum-mechanical wave function can encode a topological structure with wide-ranging physical consequences, such as anomalous transport effects and the... -
koopmans: an open-source package for accurately and efficiently predicting sp...
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional... -
Automated mixing of maximally localized Wannier functions into target manifolds
Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials.... -
Projectability disentanglement for accurate and automated electronic-structur...
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric... -
Ternary oxides of s- and p-block metals for photocatalytic solar-to-hydrogen ...
Oxides containing metals or semimetals from the p-block of the periodic table, e.g., indium oxide or antimony oxide, are of interest as transparent conductors and light... -
Nonlinear quantum magnetophononics in SrCu2(BO3)2
Harnessing the most advanced capabilities of quantum technologies will require the ability to control macroscopic quantum states of matter. Quantum magnetic materials provide a... -
Charge fluctuations in the intermediate-valence ground state of SmCoIn₅
The microscopic mechanism of heavy band formation, relevant for unconventional superconductivity in CeCoIn₅ and other Ce-based heavy fermion materials, depends strongly on the... -
Hybridization driving distortions and multiferroicity in rare-earth nickelates
For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth... -
Atomic-level description of thermal fluctuations in inorganic lead halide per...
The potential of lead-halide perovskites for realistic applications is currently hindered by their limited long-term stability under functional activation. While the role of... -
Projectability disentanglement for accurate and automated electronic-structur...
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric... -
The rule of four: anomalous stoichiometries of inorganic compounds
Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle,... -
The rule of four: anomalous stoichiometries of inorganic compounds
Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle,... -
First-principles study of the gap in the spin excitation spectrum of the CrI₃...
The nature of the gap observed at the zone border in the spin excitation spectrum of CrI₃ quasi-two-dimensional single crystals is still controversial. We perform... -
Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wav...
Recent neutron-diffraction experiments in honeycomb CrI₃ quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence... -
Long-range electrostatic contribution to the electron-phonon couplings and mo...
Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, including field effect transistors, solar cells, and transparent... -
Towards high-throughput many-body perturbation theory: efficient algorithms a...
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with... -
Conversion of La₂Ti₂O₇ to LaTiO₂N via ammonolysis: An ab-initio investigation
Perovskite oxynitrides are, due to their reduced band gap compared to oxides, promising materials for photocatalytic applications. They are most commonly synthesized from {110}...