A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …

Electronic structure calculations have become an indispensable tool in many areas of
materials science and quantum chemistry. Even though the Kohn–Sham formulation of the …

We present an efficient implementation of the van der Waals density functional of Dion et
al.[Phys. Rev. Lett. 92, 246401 (2004)] PRLTAO 0031-9007 10.1103/PhysRevLett …

We present a systematic study for numerical atomic basis orbitals ranging from H to Kr,
which could be used in large scale O (N) electronic structure calculations based on density …

Recent developments in and around the SIESTA method of first-principles simulation of
condensed matter are described and reviewed, with emphasis on (i) the applicability of the …

During the formation of metal–organic frameworks (MOFs), metal centres can coordinate
with the intended organic linkers, but also with solvent molecules. In this case, subsequent …

The equations of quantum mechanics govern the correlated motions of electrons and nuclei
and are thus essential in any theoretical description of the chemical or physical properties of …

Ab initio computational methods for electronic transport in nanoscaled systems are an
invaluable tool for the design of quantum devices. We have developed a flexible and …

The incorporation of Mg in hydroxyapatite (HA) was investigated using multinuclear solid
state NMR, X-ray absorption spectroscopy (XAS) and computational modeling. High …

We present a systematic study of the electronic properties and the geometric structure of
noble metal clusters X n ν (X= Cu, Ag, Au; ν=− 1, 0,+ 1; n⩽ 13 and n= 20), obtained from first …