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 …
A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations
We present an analysis of different methods to calculate the classical electrostatic Hartree
potential created by charge distributions. Our goal is to provide the reader with an estimation …
potential created by charge distributions. Our goal is to provide the reader with an estimation …
Optimisation of the first principle code Octopus for massive parallel architectures: application to light harvesting complexes
J Alberdi-Rodriguez - 2015 - digital.csic.es
[EN]: Computer simulation has become a powerful technique for assisting scientists in
develo** novel insights into the basic phenomena underlying a wide variety of complex …
develo** novel insights into the basic phenomena underlying a wide variety of complex …
[PDF][PDF] TDDFT in massively parallel computer architectures: the octopus project
X Andrade, J Alberdi-Rodriguez, DA Strubbe… - Citeseer
Octopus is a general-purpose density-functional theory (DFT) code, with a particular
emphasis on the time-dependent version of DFT (TDDFT). In this article we present the …
emphasis on the time-dependent version of DFT (TDDFT). In this article we present the …
[PDF][PDF] Ψ k Newsletter
AB INITIO - Conference on” Plutonium Futures-The Science, 2006 - psi-k.net
Molecular dynamics is a well-established computational method for studying the dynamical
properties of materials [1]. The central idea is to allow a collection of atoms to move under …
properties of materials [1]. The central idea is to allow a collection of atoms to move under …