Methods exhibiting linear scaling with respect to the size of the system, the so-called O (N)
methods, are an essential tool for the calculation of the electronic structure of large systems …

Extensions of traditional molecular dynamics to excited electronic states and non-Born–
Oppenheimer dynamics are reviewed focusing on applicability to chemical reactions of large …

Grand canonical ensemble (GCE) modeling of electrochemical interfaces, in which the
electrochemical potential is converged to a preset constant, is essential for understanding …

We present ab initio quantum-mechanical molecular-dynamics calculations based on the
calculation of the electronic ground state and of the Hellmann-Feynman forces in the local …

We present an efficient scheme for calculating the Kohn-Sham ground state of metallic
systems using pseudopotentials and a plane-wave basis set. In the first part the application …

We present a detailed description and comparison of algorithms for performing ab-initio
quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We …

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-
metal–amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite …

We show that quantum-mechanical molecular-dynamics simulations in a finite-temperature
local-density approximation based on the calculation of the electronic ground state and of …

Recent developments in density functional theory (DFT) methods applicable to studies of
large periodic systems are outlined. During the past three decades, DFT has become an …

The changes in density, wave functions, and self-consistent potentials of solids, in response
to small atomic displacements or infinitesimal homogeneous electric fields, are considered …