Publication
Electronic Structure of Water from Koopmans-Compliant Functionals
Related publications (41)
Charge-carrier Dynamics in Metal Oxides and Hybrid Lead Perovskites investigated by Time-Resolved UV and X-ray Spectroscopy
In modern ultrafast optoelectronic technologies based on wide band gap insulators, the non-equilibrium dynamics of photogenerated charges plays a major role. Unravelling the mechanisms of interaction between these charge carriers and their environment is c ...
EPFL2018Indium selenide: an insight into electronic band structure and surface excitations
We have investigated the electronic response of single crystals of indium selenide by means of angle-resolved photoemission spectroscopy, electron energy loss spectroscopy and density functional theory. The loss spectrum of indium selenide shows the direct ...
Nature Publishing Group2017Hallmarks of Hunds coupling in the Mott insulator Ca2RuO4
Henrik Moodysson Rønnow, Marco Grioni, Johan Juul Chang, Simon Karl Moser, Gianmarco Gatti, Claudia Giuseppina Fatuzzo
A paradigmatic case of multi-band Mott physics including spin-orbit and Hund's coupling is realized in Ca2RuO4. Progress in understanding the nature of this Mott insulating phase has been impeded by the lack of knowledge about the low-energy electronic str ...
2017Determination of Conduction and Valence Band Electronic Structure of LaTiOxNy Thin Film
Nicola Marzari, Ivano Eligio Castelli, Alexander Wokaun
The nitrogen substitution into the oxygen sites of several oxide materials leads to a reduction of the band gap to the visible-light energy range, which makes these oxynitride semiconductors potential photocatalysts for efficient solar water splitting. Oxy ...
Wiley-V C H Verlag Gmbh2017Comprehensive modeling of the band gap and absorption spectrum of BiVO4
Alfredo Pasquarello, Francesco Ambrosio, Julia Anna Wiktor, Igor Reshetnyak
We present first-principles calculations of the electronic structure of BiVO4 at various levels of theory. In the calculations, we take into account a series of effects that affect the band gap, i.e., spin-orbit coupling, electron-hole interaction, nuclear ...
2017Electronic Phase Separation and Dramatic Inverse Band Renormalization in the Mixed-Valence Cuprate LiCu2O2
Marco Grioni, Arnaud Magrez, Helmuth Berger, Philippe Bugnon, Luca Moreschini, Simon Karl Moser, Gianmarco Gatti
We measured, by angle-resolved photoemission spectroscopy, the electronic structure of LiCu2O2, a mixed-valence cuprate where planes of Cu(I) (3d(10)) ions are sandwiched between layers containing one-dimensional edge-sharing Cu(II) (3d(9)) chains. We find ...
Amer Physical Soc2017Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches
Ursula Röthlisberger, Jiri Vanicek, Swarnendu Bhattacharyya, Sergey Antipov
Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quant ...
2017Valence Level Character in a Mixed Perovskite Material and Determination of the Valence Band Maximum from Photoelectron Spectroscopy: Variation with Photon Energy
Ulf Anders Hagfeldt, Juan-Pablo Correa-Baena, Tor Jesper Jacobsson
A better understanding of the electronic structure of perovskite materials used in photovoltaic devices is essential for their development and optimization. In this investigation, synchrotron-based photoelectron spectroscopy (PES) was used to experimentall ...
American Chemical Society2017Ab initio Electronic Structure of Liquid Water
Alfredo Pasquarello, Wei Chen, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio
Self-consistent GW calculations with efficient vertex corrections are employed to determine the electronic structure of liquid water. Nuclear quantum effects are taken into account through ab initio path-integral molecular dynamics simulations. We reveal a ...
American Physical Society2016Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods
Michele Ceriotti, Venkat Kapil
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious approximations. Even th ...
American Institute of Physics2016