Density-functional thermochemistry. III. The role of exact exchange
Despite the remarkable thermochemical accuracy of Kohn–Sham density-functional theories with gradient corrections for exchange-correlation [see, for example, A. D. Becke, J. Che...
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Projector augmented-wave method
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 wa...
From ultrasoft pseudopotentials to the projector augmented-wave method
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energ...
Electric Field Effect in Atomically Thin Carbon Films
We describe monocrystalline graphitic films, which are a few atoms thick but are nonetheless stable under ambient conditions, metallic, and of remarkably high quality. The films...
<i>Ab initio</i>molecular dynamics for liquid metals
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-d...
The CLUSTAL_X windows interface: flexible strategies for multiple sequence alignment aided by quality analysis tools
CLUSTAL X is a new windows interface for the widely-used progressive multiple sequence alignment program CLUSTAL W. The new system is easy to use, providing an integrated system...
The Protein Data Bank
The Protein Data Bank (PDB; http://www.rcsb.org/pdb/ ) is the single worldwide archive of structural data of biological macromolecules. This paper describes the goals of the PDB...
Molecular dynamics with coupling to an external bath
In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for stu...
<i>OLEX2</i>: a complete structure solution, refinement and analysis program
New software, OLEX2 , has been developed for the determination, visualization and analysis of molecular crystal structures. The software has a portable mouse-driven workflow-ori...
Initial sequencing and analysis of the human genome
The human genome holds an extraordinary trove of information about human development, physiology, medicine and evolution. Here we report the results of an international collabor...
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff ra...