1.3k citations · 25.3k across the 269 of their papers we have counts for
12 papers · 1 filter
Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores
Miquel Huix-Rotllant, Andrei Ipatov, Angel Rubio +1
Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a frequency-independent exchange-c…
Electronic properties of molecular solids: the peculiar case of solid Picene
Friedrich Roth, Matteo Gatti, Pierluigi Cudazzo +5
Recently, a new organic superconductor, K-intercalated Picene with high transition temperatures (up to 18\,K) has been discovered. We have investigated the electronic propert…
Anisotropic excitonic effects in the energy loss function of hexagonal boron nitride
S. Galambosi, L. Wirtz, J. A. Soininen +7
We demonstrate that the valence energy-loss function of hexagonal boron nitride (hBN) displays a strong anisotropy in shape, excitation energy and dispersion for momentum transfer…
Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes
D. J. Mowbray, J. M. Garcia-Lastra, K. S. Thygesen +2
We demonstrate a "bottom up" approach to the computational design of a multifunctional chemical sensor. General techniques are employed for describing the adsorption coverage and r…
Self-Energy and Excitonic Effects in the Electronic and Optical Properties of TiO2 Crystalline Phases
Letizia Chiodo, Juan Maria Garcia-Lastra, Amilcare Iacomino +4
We present a unified ab-initio study of electronic and optical properties of TiO2 rutile and anatase phases, with a combination of Density Functional Theory and Many Body Perturbat…
Basis set effects on the hyperpolarizability of CHCl_3: Gaussian-type orbitals, numerical basis sets and real-space grids
Fernando Vila, David Strubbe, Yoshinari Takimoto +4
Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence i…