536 citations · 1.3k across the 10 of their papers we have counts for
10 papers
First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters
Diogo A. F. Almeida, Micael J. T. Oliveira, Bruce F. Milne
Vibrational and electronic absorption spectra calculated at the (time-dependent) density functional theory level for the bismuth carbide clusters BiC ($3 \le n \le…
Long-range dispersion forces between molecules subject to ultra-short optical pulses from ab initio calculations
Micael J. T. Oliveira, Ksenia Komarova, Francoise Remacle +1
London-van der Waals dispersion forces are a fundamental component of condensed matter systems, biological processes, and self-assembly. In this letter we propose a method to calcu…
Self-consistent DFT+U method for real-space time-dependent density functional theory calculations
Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Angel Rubio
We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parall…
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
Xavier Andrade, David A. Strubbe, Umberto De Giovannini +13
Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working direct…
Time-Dependent Density-Functional Theory of Strong-Field Ionization of Atoms under Soft X-Rays
Alison Crawford-Uranga, Umberto De Giovannini, Esa Räsänen +8
We demonstrate the capabilities of time-dependent density functional theory (TDDFT) for strong-field, short wavelength (soft X-ray) physics, as compared to a formalism based on rat…
Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations
Lianhua He, Fang Liu, Geoffroy Hautier +6
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framewo…