Charge transport in molecular materials: An assessment of computational methods
The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …
on electronic properties of organic molecular solids. In particular, with respect to a …
Tuned range-separated hybrids in density functional theory
We review density functional theory (DFT) within the Kohn-Sham (KS) and the generalized
KS (GKS) frameworks from a theoretical perspective for both time-independent and time …
KS (GKS) frameworks from a theoretical perspective for both time-independent and time …
[HTML][HTML] Charge migration and charge transfer in molecular systems
The transfer of charge at the molecular level plays a fundamental role in many areas of
chemistry, physics, biology and materials science. Today, more than 60 years after the …
chemistry, physics, biology and materials science. Today, more than 60 years after the …
Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
octopus: a tool for the application of time‐dependent density functional theory
We report on the background, current status, and current lines of development of the octopus
project. This program materializes the main equations of density‐functional theory in the …
project. This program materializes the main equations of density‐functional theory in the …
Time-dependent density functional theory for strong electromagnetic fields in crystalline solids
We apply the coupled dynamics of time-dependent density functional theory and Maxwell
equations to the interaction of intense laser pulses with crystalline silicon. As a function of …
equations to the interaction of intense laser pulses with crystalline silicon. As a function of …
Time-dependent density-functional theory in massively parallel computer architectures: the octopus project
X Andrade, J Alberdi-Rodriguez… - Journal of Physics …, 2012 - iopscience.iop.org
Octopus is a general-purpose density-functional theory (DFT) code, with a particular
emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the …
emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the …
Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations
We present a method suitable for large-scale accurate simulations of excited state dynamics
within the framework of time-dependent density functional theory (DFT). This is achieved by …
within the framework of time-dependent density functional theory (DFT). This is achieved by …
Natural Dyes Adsorbed on TiO2 Nanowire for Photovoltaic Applications: Enhanced Light Absorption and Ultrafast Electron Injection
We investigate the electronic coupling between a TiO2 nanowire and a natural dye
sensitizer, using state-of-the-art time-dependent first-principles calculations. The model dye …
sensitizer, using state-of-the-art time-dependent first-principles calculations. The model dye …
Calculating electronic stopping power in materials from first principles
AA Correa - Computational Materials Science, 2018 - Elsevier
From the early models of electronic stopping power to the current first principles simulations,
the techniques evolved to increase the range of validity and to reduce empiricism. Thanks to …
the techniques evolved to increase the range of validity and to reduce empiricism. Thanks to …