Understanding the fate of an electronically excited molecule constitutes an important task for
theoretical chemistry, and practical implications range from the interpretation of atto‐and …

Abstract The Car–Parrinello (CP) method made molecular dynamics simulation with on‐the‐
fly computation of interaction potentials from electronic structure theory computationally …

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …

ABINIT [http://www. abinit. org] allows one to study, from first-principles, systems made of
electrons and nuclei (eg periodic solids, molecules, nanostructures, etc.), on the basis of …

We develop a practical first-principles methodology to determine nonradiative carrier
capture coefficients at defects in semiconductors. We consider transitions that occur via …

Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …

A path-integral Car-Parrinello molecular dynamics simulation of liquid water and ice is
performed. It is found that the inclusion of nuclear quantum effects systematically improves …

Hybrid density functional calculations applied to defect charge transition levels are explored
in the attempt to overcome the band‐gap problem of semilocal density functionals. Charge …

Band offsets at semiconductor-oxide interfaces are determined through a scheme based on
hybrid density functionals, which incorporate a fraction α of Hartree-Fock exchange. For …

Calculations of formation energies and charge transition levels of defects routinely rely on
density functional theory (DFT) for describing the electronic structure. Since bulk band gaps …