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2011 [LaTeX]

Papers

International Journals

1 - Density functional theory beyond the linear regime: Validating adiabatic LDA
N. Helbig, J.I. Fuks, M. Casula, M.J. Verstraete, M.A.L. Marques, I. V. Tokatly, and A. Rubio
Phys. Rev. A 83, 032503 (2011)

2 - First-principles study of the band structure and optical absorption of CuGaS₂
I. Aguilera, J. Vidal, P. Wahnón, L. Reining, and S. Botti
Phys. Rev. B 84, 085145 (2011)

3 - Density-based mixing parameter for hybrid functionals
M.A.L. Marques, J. Vidal, M.J.T. Oliveira, L. Reining, and S. Botti
Phys. Rev. B 83, 035119 (2011)

4 - Accurate Color Tuning of Firefly Chromophore by Modulation of Local Polarization Electrostatic Fields
Duanjun Cai, M.A.L. Marques, and Fernando Nogueira
J. Phys. Chem. B 115, 329-332 (2011)

5 - Superconductivity in Layered Binary Silicides: A density functional theory study
J.A. Flores-Livas, R. Debord, S. Botti, A. San Miguel, S. Pailhès, and M.A.L. Marques
Phys. Rev. B 84, 184503 (2011)

6 - Band structures of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ from many-body methods
S. Botti, D. Kammerlander, and M.A.L. Marques
Appl. Phys. Lett. 98, 241915 (2011)

7 - Simple preconditioning for time-dependent density functional perturbation theory
L. Lehtovaara, and M.A.L. Marques
J. Chem. Phys. 135, 014103 (2011)

8 - Optimal control of the electronic current density: Application to one- and two-dimensional one-electron systems
D. Kammerlander, A. Castro, and M.A.L. Marques
Phys. Rev. A 83, 043413 (2011)

9 - Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations
M.J.T. Oliveira, S. Botti, and M.A.L. Marques
Phys. Chem. Chem. Phys. 13, 15055-15061 (2011)

10 - Ab initio and atomistic study of ferroelectricity in copper-doped potassium niobate
S. Körbel, and C. Elsässer
Phys. Rev. B 84, 014109 (2011)

11 - Enhancing the superconducting transition temperature of BaSi₂ by structural tuning
J.A. Flores-Livas, R. Debord, S. Botti, A. San Miguel, M.A.L. Marques, and S. Pailhès
Phys. Rev. Lett. 106, 087002 (2011)

Communications

Invited

12 - Electronic excitations in thin-film materials for solar cells: beyond standard density functional theory
S. Botti
Theory and computation of electronic structure: new frontiers Symposium @ DPG Spring Meeting, Dresden, Germany, 17/3/2011 (2011)

Thesis

13 - First principles study of nano-scale materials: quantum dots and nanowires.
J.G. Vilhena
PhD thesis, Université Claude Bernard - Lyon 1 (2011)