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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 - 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)

9 - 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)

10 - 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)

11 - 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)

12 - 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)

13 - 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)

14 - 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)

15 - 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)

16 - Testing one-body density functionals on a solvable model
C.L. Benavides-Riveros, and J.C. Várilly
Eur. Phys. J. D 66, 274 (2012)

17 - Lowest excited configuration of harmonium
C.L. Benavides-Riveros, J.M. Gracia-Bondía, and J.C. Várilly
Phys. Rev. A 86, 022525 (2012)

18 - 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)

19 - 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)

20 - 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)

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 - Theoretical Spectroscopy
S. Botti
5th International School "Time-Dependent Density Functional Theory: prospects and applications", Benasque, Spain, 8/1/2012 (2012)

23 - Electronic excitations in materials for photovoltaics
S. Botti
CFCAM Meeting "Numerical methods and mathematical approaches for solar devices", INRIA (Paris), 05/09/2012 (2012)

Oral

24 - Electronic excitations in thin-film absorbers for photovoltaics
S. Botti
17th ETSF-workshop on Electronic Excitations, Coimbra, Portugal, 3/10/2012 (2012)

25 - 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)

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)

Other

31 - 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)