computer simulations; electronic structure; global optimization; algorithms; wavelets; geometry optimization; Pseudopotentials
Ghasemi SA, Goedecker S (2011), An enhanced splined saddle method, in JOURNAL OF CHEMICAL PHYSICS
, 135(1), 0-1.
De S, Willand A, Amsler M, Pochet P, Genovese L, Goedecker S (2011), Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon, in PHYSICAL REVIEW LETTERS
, 106(22), 0-1.
Pochet P, Genovese L, De S, Goedecker S, Caliste D, Ghasemi SA, Bao K, Deutsch T (2011), Low-energy boron fullerenes: Role of disorder and potential synthesis pathways, in PHYSICAL REVIEW B
, 83(8), 0-1.
De S, Ghasemi SA, Willand A, Genovese L, Kanhere D, Goedecker S (2011), The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters, in JOURNAL OF CHEMICAL PHYSICS
, 134(12), 0-1.
Ghasemi SA, Amsler M, Hennig RG, Roy S, Goedecker S, Lenosky TJ, Umrigar CJ, Genovese L, Morishita T, Nishio K (2010), Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods, in PHYSICAL REVIEW B
, 81(21), 0-1.
Willand A, Gramzow M, Ghasemi SA, Genovese L, Deutsch T, Reuter K, Goedecker S (2010), Structural metastability of endohedral silicon fullerenes, in PHYSICAL REVIEW B
, 81(20), 0-1.
This is the proposal for the continuation of the project "Atomistic Simulations and Electronic Structure". The proposal will focuson algorithmic developments and improvements of the Abinit/BigDFT electronicstructure code and on the exploration of the energy landscape of nano-systems.With improved density functional methods and atomistic simulation algorithmsit will be possible to study more and more complex systems at the densityfunctional level. This will significantly boost the predictive power of simulations methods for condensed matter systems. Improved atomistic simulation methods will allow to explore the energy landscape in a more systematic way and to deduce new physical properties from the features of this landscape.