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- Xavier Gonze, Bernard Amadon, +30 authors Joe W. Zwanziger
- Computer Physics Communications
- 2009

Article history: Received 27 May 2009 Accepted 16 July 2009 Available online 22 July 2009 PACS: 70 71.15.Mb 78

- Carina Faber, Paul Boulanger, +4 authors Xavier Blase
- 2017

- Stephan Mohr, Laura E. Ratcliff, +4 authors Thierry Deutsch
- Physical chemistry chemical physics : PCCP
- 2015

Density functional theory calculations are computationally extremely expensive for systems containing many atoms due to their intrinsic cubic scaling. This fact has led to the development ofâ€¦ (More)

- Stephan Mohr, Laura E. Ratcliff, +4 authors Stefan Goedecker
- The Journal of chemical physics
- 2014

We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized adaptively contracted basis functions in which the Kohn-Sham orbitals can be represented with anâ€¦ (More)

- Thomas Brabec, Michel G. CÃ´tÃ©, Paul Boulanger, Lora Ramunno
- Physical review letters
- 2005

A quasianalytical theory of tunnel ionization is developed that is applicable to general complex systems, such as large molecules. Our analysis reveals strong deviations from conventional tunnelâ€¦ (More)

- Paul Boulanger, Maxime MoriniÃ¨re, Luigi Genovese, Pascal Pochet
- The Journal of chemical physics
- 2013

So far, no boron fullerenes were synthesized: more compact sp(3)-bonded clusters are energetically preferred. To circumvent this, metallic clusters have been suggested by Pochet et al. [Phys. Rev. Bâ€¦ (More)

- Paul Boulanger, Siwar Chibani, Boris Le Guennic, Ivan Duchemin, Xavier Blase, Denis Jacquemin
- Journal of chemical theory and computation
- 2014

We propose to use a blend of methodologies to tackle a challenging case for quantum approaches: the simulation of the optical properties of asymmetric fluoroborate derivatives. Indeed, these dyes,â€¦ (More)

- Xavier Blase, Paul Boulanger, Fabien Bruneval, Marivi FernÃ¡ndez-Serra, Ivan Duchemin
- The Journal of chemical physics
- 2016

- Sabine KÃ¶rbel, Paul Boulanger, Ivan Duchemin, Xavier Blase, Miguel A. L. Marques, Silvana Botti
- Journal of chemical theory and computation
- 2014

We study the electronic and optical properties of 39 small molecules containing transition metal atoms and 7 others related to quantum-dots for photovoltaics. We explore in particular the merits ofâ€¦ (More)

- Paul Boulanger, Denis Jacquemin, Ivan Duchemin, Xavier Blase
- Journal of chemical theory and computation
- 2014

The accurate prediction of the optical signatures of cyanine derivatives remains an important challenge in theoretical chemistry. Indeed, up to now, only the most expensive quantum chemical methodsâ€¦ (More)