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Perturbative spin-orbit couplings for the simulation of extended framework ma...
A comprehensive description of photo-chemical processes in materials, comprising spin-forbidden processes such as intersystem crossing and phosphorescence, implies to take into... -
Data publication: Electrical conductivity of warm dense hydrogen from ohm's l...
Understanding the electrical conductivity of warm dense hydrogen is critical for both fundamental physics and applications in planetary science and inertial confinement fusion.... -
Excited-state forces with the Gaussian and augmented plane wave method for th...
Augmented plane wave methods enable an efficient description of atom-centered or localized features of the electronic density, circumventing high energy cutoffs and thus... -
Interpretations of ground-state symmetry breaking and strong correlation in w...
Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total... -
Interpretations of ground-state symmetry breaking and strong correlation in w...
Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total... -
Interpretations of ground-state symmetry breaking and strong correlation in w...
Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total...
