Electronic-structure methods for materials design
The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …
design the properties of materials has driven a new paradigm in research. Simulations can …
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 …
[HTML][HTML] Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Over the last few years, extraordinary advances in experimental and theoretical tools have
allowed us to monitor and control matter at short time and atomic scales with a high degree …
allowed us to monitor and control matter at short time and atomic scales with a high degree …
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
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 directly in real …
the main advantages of the approach is the flexibility and simplicity of working directly in real …
Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system
C Andrea Rozzi, S Maria Falke, N Spallanzani… - Nature …, 2013 - nature.com
The efficient conversion of light into electricity or chemical fuels is a fundamental challenge.
In artificial photosynthetic and photovoltaic devices, this conversion is generally thought to …
In artificial photosynthetic and photovoltaic devices, this conversion is generally thought to …
Time-dependent density-functional theory in massively parallel computer architectures: the octopus project
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 …
Cavity-correlated electron-nuclear dynamics from first principles
The rapidly develo** and converging fields of polaritonic chemistry and quantum optics
necessitate a unified approach to predict strongly correlated light-matter interactions with …
necessitate a unified approach to predict strongly correlated light-matter interactions with …
Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hop**
The implementation of fewest-switches surface-hop** (FSSH) within time-dependent
Kohn–Sham (TDKS) theory [Phys. Rev. Lett. 95, 163001 (2005)] has allowed us to study …
Kohn–Sham (TDKS) theory [Phys. Rev. Lett. 95, 163001 (2005)] has allowed us to study …
Second generation Car–Parrinello molecular dynamics
TD Kühne - Wiley Interdisciplinary Reviews: Computational …, 2014 - Wiley Online Library
Computer simulation methods, such as Monte Carlo or molecular dynamics, are very
powerful theoretical techniques to provide detailed and essentially exact informations on …
powerful theoretical techniques to provide detailed and essentially exact informations on …
Quantum mode selectivity of plasmon-induced water splitting on gold nanoparticles
L Yan, F Wang, S Meng - ACS nano, 2016 - ACS Publications
Plasmon induced water splitting is a promising research area with the potential for efficient
conversion of solar to chemical energy, yet its atomic mechanism is not well understood …
conversion of solar to chemical energy, yet its atomic mechanism is not well understood …