This article describes recent technical developments that have made the total-energy
pseudopotential the most powerful ab initio quantum-mechanical modeling method …

The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …

Understanding the direct transformation from graphite to diamond has been a long-standing
challenge with great scientific and practical importance. Previously proposed transformation …

The relationships among the macroscopic compositional parameters of a Cu-exchanged
SSZ-13 zeolite catalyst, the types and numbers of Cu active sites, and activity for the …

Currently, methane is transformed into methanol through the two-step syngas process,
which requires high temperatures and centralized production. While the slightly exothermic …

The electrochemical reduction (electroreduction) of CO2 to formic acid (HCOOH) and its
competing reactions, that is, the electroreduction of CO2 to CO and the hydrogen evolution …

An approach for electronic structure calculations is described that generalizes both the
pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural …

The first edition of this book, published in 1994, provided an exposition of the LAPW method
and its relationship with other electronic structure approaches, especially Car-Parrinello …

The purpose of the present work is to obtain a better atomic pseudopotential with respect to
convergence and computational efficiency while retaining reasonable transferability in the …

We show how the ultrasoft pseudopotentials which have recently been proposed by
Vanderbilt can be implemented efficiently in the context of Car-Parrinello molecular …