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2012 [LaTeX]
Books
Chapters of Books
1 - Response Functions in TDDFT: Concepts
and Implementation
D. A. Strubbe, L. Lehtovaara, A. Rubio, M.A.L. Marques, and S. G. Louie
in "Fundamentals of Time-Dependent Functional Theory", edited by M.A.L. Marques, N. Maitra, F. Nogueira, E.K.U. Gross, and A. Rubio, chapter 7 (Springer-Verlag, Berlin), 139-166 (2012)
2 - The Projector Augmented Wave Method
Lauri Lehtovaara
in "Fundamentals of Time-Dependent Functional Theory", edited by M.A.L. Marques, N. Maitra, F. Nogueira, E.K.U. Gross, and A. Rubio, chapter 20 (Springer-Verlag, Berlin), 391-400 (2012)
3 - The microscopic description of a macroscopic experiment
S. Botti, and M. Gatti
in "Fundamentals of Time-Dependent Functional Theory", edited by M.A.L. Marques, N. Maitra, F.M.S. Nogueira, E.K.U. Gross, and A. Rubio, chapter 3 (Springer-Verlag, Berlin Heidelberg), 29-50 (2012)
Edited
4 - Fundamentals of Time-Dependent Density Functional Theory
M.A.L. Marques, N.T. Maitra, F.M.S. Nogueira, E.K.U. Gross, and A. Rubio (Eds.)
Lecture Notes in Physics, Vol. 837 (Springer, Berlin) (2012)
Papers
International Journals
5 - The crystal structure of cold compressed graphite
M. Amsler, J.A. Flores-Livas, L. Lehtovaara, F. Balima, S.A. Ghasemi, D. Machon, S. Pailhès, A. Willand, D. Caliste, S. Botti, A. San Miguel, S. Goedecker, and M.A.L. Marques
Phys. Rev. Lett. 108, 065501 (2012)
6 - Kirzhnits gradient expansion in two dimensions
A. Putaja, E. Räsänen, R. van Leeuwen, J.G. Vilhena, and M.A.L. Marques
Phys. Rev. B 85, 165101 (2012)
7 - p-doping in expanded phases of ZnO: An ab initio study
D. Hapiuk, M.A.L. Marques, P. Melinon, J.A. Flores-Livas, S. Botti, and B. Masenelli
Phys. Rev. Lett. 108, 115903 (2012)
8 - Raman activity of sp3 carbon allotropes under pressure: A density
functional theory study
J.A. Flores-Livas, L. Lehtovaara, M. Amsler, S. Goedecker, S. Pailhès, S. Botti, A. San Miguel, and M.A.L. Marques
Phys. Rev. B 85, 155428 (2012)
9 - Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation
D. Kammerlander, S. Botti, M.A.L Marques, A. Marini, and C. Attaccalite
Phys. Rev. B 86, 125203 (2012)
10 - Novel structural motifs in low energy phases of LiAlH4
M. Amsler, J.A. Flores-Livas, T.D. Huan. S. Botti, M.A.L. Marques, and S. Goedecker
Phys. Rev. Lett. 108, 205505 (2012)
11 - Feedback mechanism for the stability of the band gap of CuInSe2
L. Gutay, D. Regesch, J.K. Larsen, Y. Aida, V. Depredurand, A. Redinger, S. Caneva, S. Schorr, C. Stephan, J. Vidal, S. Botti, and S. Siebentritt
Phys. Rev. B 86, 045216 (2012)
12 - Violation of a local form of the Lieb-Oxford bound
J.G. Vilhena, E. Räsänen L. Lehtovaara, and M.A.L. Marques
Phys. Rev. A 85, 052514 (2012)
13 - TDDFT in massively parallel computer architectures: the octopus
project
Xavier Andrade, Joseba Alberdi-Rodriguez, David A. Strubbe, Micael J.T. Oliveira, Fernando Nogueira, Alberto Castro, Javier Muguerza, Agustin Arruabarrena, Steven G. Louie, Alán Aspuru-Guzik, Angel Rubio, and M.A.L. Marques
J. Phys.: Condens. Matter 24, 233202 (2012)
14 - Ab initio calculation of the low-lying electronic
states of the ZrN molecule
A. Farhat, M. Korek, M.A.L. Marques, and S.N. Abdul-Al
Can. J. Chem. 90, 631-639 (2012)
15 - Ab initio angle- and energy-resolved photoelectron spectroscopy with
time-dependent density-functional theory
U. De Giovannini, D. Varsano, M.A.L. Marques, H. Appel, E.K.U. Gross, and A. Rubio
Phys. Rev. A 85, 062515 (2012)
16 - Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications
S. Botti, J.A. Flores-Livas, M. Amsler, S. Goedecker, and M.A.L. Marques
Phys. Rev. B (Rapid Comm.) 86, 121204(R) (2012)
17 - Libxc: a library of exchange and correlation functionals for density functional theory
M.A.L. Marques, M.J.T. Oliveira, and T. Burnus
Comput. Phys. Commun. 183, 2272-2281 (2012)
18 - Testing one-body density functionals on a solvable model
C.L. Benavides-Riveros, and J.C. Várilly
Eur. Phys. J. D 66, 274 (2012)
19 - Lowest excited configuration of harmonium
C.L. Benavides-Riveros, J.M. Gracia-Bondía, and J.C. Várilly
Phys. Rev. A 86, 022525 (2012)
20 - High pressure structures of disilane and their superconducting properties
J.A. Flores-Livas, M. Amsler, T.J. Lenosky, L. Lehtovaara, S. Botti, M.A.L. Marques, and S. Goedecker
Phys. Rev. Lett. 108, 117004 (2012)
Communications
Invited
21 - Some thoughts about old and new density functionals
M.A.L. Marques
APS March Meeting 2012, Session Q35: Focus Session: DFT VI: New Functional Developments, 29/02 (2012)
22 - Electronic excitations in materials for photovoltaics
S. Botti
CFCAM Meeting "Numerical methods and mathematical approaches for solar devices", INRIA (Paris), 05/09/2012 (2012)
23 - Theoretical Spectroscopy
S. Botti
5th International School "Time-Dependent Density Functional Theory: prospects and applications", Benasque, Spain, 8/1/2012 (2012)
Oral
24 - State-of-the art ab initio calculations of electronic states and thermoelectric properties
S. Botti
Annual Meeting of the GDR Thermoelectricity, Lyon, France, 06/12/2012 (2012)
25 - Electronic excitations in thin-film absorbers for photovoltaics
S. Botti
17th ETSF-workshop on Electronic Excitations, Coimbra, Portugal, 3/10/2012 (2012)
26 - Electronic excitations in Cu-based materials for thin-film solar cells
S. Botti
2nd TYC Energy Materials Workshop held at King’s College in London, UK, 08/06/2012. (2012)
Seminars
27 - Electronic excitations in materials for thin-film solar cells
S. Botti
Institut Néel, Grenoble, 15/06/2012 (2012)
28 - Electronic excitations in materials for solar cells
S. Botti
Seminar at Laboratory for Photovoltaics, Luxembourg, 6/3/2012 (2012)
29 - Exchange-correlation functionals in DFT
M.A.L. Marques
Second les Houches school in computational physics, les Houches, 20/06/2012 (2012)
30 - Electronic excitations in materials for photovoltaics
S. Botti
Group seminar MPI Halle, Germany, 31/7/2012 (2012)
Thesis
31 - Computational and experimental studies of
sp3-materials at high pressure
José A. Flores Livas
PhD Thesis, Université Claude Bernard - Lyon 1 (2012)
32 - Theoretical calculations with spin orbit effects of the
diatomic molecules YS, YN, ZrS, ZrN
Ayman Farhat
PhD Thesis, Université Claude Bernard - Lyon I (2012)
Other
33 - TDDFT in massively parallel computer architectures: the octopus
project
Xavier Andrade, Joseba Alberdi-Rodriguez, David A. Strubbe, Micael J.T. Oliveira, Fernando Nogueira, Alberto Castro, Javier Muguerza, Agustin Arruabarrena, Steven G. Louie, Alán Aspuru-Guzik, Angel Rubio, and M.A.L. Marques
PsiK newsletter, Scientific Highlight of the Month, April (2012)