In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

The electrolyte is the heart of any fuel cell. Ideally, this component effectively separates the
anode and cathode gases and/or liquids and mediates the electrochemical reaction …

The unpolarized absorption and circular dichroism spectra of the fundamental vibrational
transitions of the chiral molecule 4-methyl-2-oxetanone are calculated ab initio. Harmonic …

We present an analysis of the performances of a parameter free density functional model
(PBE0) obtained combining the so called PBE generalized gradient functional with a …

We construct a generalized gradient approximation (GGA) for the density n xc (r, r+u) at
position r+u of the exchange-correlation hole surrounding an electron at r, or more precisely …

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has
become the most popular electronic structure method in computational physics and …

Scaling factors for obtaining fundamental vibrational frequencies, low-frequency vibrations,
zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy …

Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based
on the electron density distribution n (r), instead of the many-electron wave function Ψ (r 1, r …

Starting from an analysis of the low-density and large gradient regions which dominate van
der Waals interactions, we propose a modification of the exchange functional introduced by …

We describe a complete set of algorithms for ab initio molecular simulations based on
numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular …