change from real space to momentum space representation. This scheme allows for
the description of a wide range of processes and time resolved pump–probe
spectroscopies.
Acknowledgments We acknowledge financial support from the European Research Council
Advanced Grant DYNamo (ERC-2010-AdG-267374), Ministerio de Economı ´a y Competitividad
or MINECO, Spanish Grant (FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del
Gobierno Vasco (IT578-13), European Commission FP7 project CRONOS (Grant number
280879-2), COST Actions CM1204 (XLIC), and MP1306 (EUSpec).
References
1. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864–B871.
doi:10.1103/PhysRev.136.B864, http://link.aps.org/doi/10.1103/PhysRev.136.B864
2. Runge E, Gross EKU (1984) Density-functional theory for time-dependent systems.
Phys Rev Lett 52(12):997–1000
3. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation
effects. Phys Rev 140:A1133–A1138. doi:10.1103/PhysRev.140.A1133, http://link.aps.org/
doi/10.1103/PhysRev.140.A1133
4. Burke K, Car R, Gebauer R (2005) Density functional theory of the electrical conductivity of
molecular devices. Phys Rev Lett 94(14):146803
5. Tempel DG, Aspuru-Guzik A (2011) Relaxation and dephasing in open quantum systems
time-dependent density functional theory: properties of exact functionals from an exactlysolvable model system. Chem Phys 391(1):130–142
6. Tempel DG, Watson MA, Olivares-Amaya R, Aspuru-Guzik A (2011) Time-dependent
density functional theory of open quantum systems in the linear-response regime. J Chem
Phys 134(7):074116
7. Yuen-Zhou J, Rodrı ´guez-Rosario C, Aspuru-Guzik A (2009) Time-dependent current-density functional theory for generalized open quantum systems. Phys Chem Chem Phys 11(22):
4509–4522
8. Yuen-Zhou J, Tempel DG, Rodrı ´guez-Rosario CA, Aspuru-Guzik A (2010) Time-dependent
density functional theory for open quantum systems with unitary propagation. Phys Rev Lett
104(4):043001
9. Marques MAL, Maitra NT, Nogueira F, Gross EKU, Rubio A (2011) Fundamentals of timedependent density functional theory. Springer, Berlin
10. Fano U (1961) Effects of configuration interaction on intensities and phase shifts. Phys Rev
124(6):1866–1878
11. Brandbyge M, Mozos JL, Ordej on P, Taylor J, Stokbro K (2002) Density-functional method
for nonequilibrium electron transport. Phys Rev B 65:165401. doi:10.1103/PhysRevB.65.
165401
12. Chen J, Thygesen KS, Jacobsen KW (2012) Ab initio. Phys Rev B 85:155140. doi:10.1103/
PhysRevB.85.155140, http://link.aps.org/doi/10.1103/PhysRevB.85.155140
13. Larsen AH, Vanin M, Mortensen JJ, Thygesen KS, Jacobsen KW (2009) Localized atomic
basis set in the projector augmented wave method. Phys Rev B 80:195112. doi:10.1103/
PhysRevB.80.195112, http://link.aps.org/doi/10.1103/PhysRevB.80.195112
14. Soler JM, Artacho E, Gale JD, Garcı ´a A, Junquera J, Ordej on P, Sa ´nchez-Portal D (2002) The
SIESTA method for ab initio order-N materials simulation. J Phys Condens Matter
14:2745–2779. doi:10.1088/0953-8984/14/11/302, http://iopscience.iop.org/0953-8984/14/
11/302
266
A.H. Larsen et al.
the description of a wide range of processes and time resolved pump–probe
spectroscopies.
Acknowledgments We acknowledge financial support from the European Research Council
Advanced Grant DYNamo (ERC-2010-AdG-267374), Ministerio de Economı ´a y Competitividad
or MINECO, Spanish Grant (FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del
Gobierno Vasco (IT578-13), European Commission FP7 project CRONOS (Grant number
280879-2), COST Actions CM1204 (XLIC), and MP1306 (EUSpec).
References
1. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864–B871.
doi:10.1103/PhysRev.136.B864, http://link.aps.org/doi/10.1103/PhysRev.136.B864
2. Runge E, Gross EKU (1984) Density-functional theory for time-dependent systems.
Phys Rev Lett 52(12):997–1000
3. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation
effects. Phys Rev 140:A1133–A1138. doi:10.1103/PhysRev.140.A1133, http://link.aps.org/
doi/10.1103/PhysRev.140.A1133
4. Burke K, Car R, Gebauer R (2005) Density functional theory of the electrical conductivity of
molecular devices. Phys Rev Lett 94(14):146803
5. Tempel DG, Aspuru-Guzik A (2011) Relaxation and dephasing in open quantum systems
time-dependent density functional theory: properties of exact functionals from an exactlysolvable model system. Chem Phys 391(1):130–142
6. Tempel DG, Watson MA, Olivares-Amaya R, Aspuru-Guzik A (2011) Time-dependent
density functional theory of open quantum systems in the linear-response regime. J Chem
Phys 134(7):074116
7. Yuen-Zhou J, Rodrı ´guez-Rosario C, Aspuru-Guzik A (2009) Time-dependent current-density functional theory for generalized open quantum systems. Phys Chem Chem Phys 11(22):
4509–4522
8. Yuen-Zhou J, Tempel DG, Rodrı ´guez-Rosario CA, Aspuru-Guzik A (2010) Time-dependent
density functional theory for open quantum systems with unitary propagation. Phys Rev Lett
104(4):043001
9. Marques MAL, Maitra NT, Nogueira F, Gross EKU, Rubio A (2011) Fundamentals of timedependent density functional theory. Springer, Berlin
10. Fano U (1961) Effects of configuration interaction on intensities and phase shifts. Phys Rev
124(6):1866–1878
11. Brandbyge M, Mozos JL, Ordej on P, Taylor J, Stokbro K (2002) Density-functional method
for nonequilibrium electron transport. Phys Rev B 65:165401. doi:10.1103/PhysRevB.65.
165401
12. Chen J, Thygesen KS, Jacobsen KW (2012) Ab initio. Phys Rev B 85:155140. doi:10.1103/
PhysRevB.85.155140, http://link.aps.org/doi/10.1103/PhysRevB.85.155140
13. Larsen AH, Vanin M, Mortensen JJ, Thygesen KS, Jacobsen KW (2009) Localized atomic
basis set in the projector augmented wave method. Phys Rev B 80:195112. doi:10.1103/
PhysRevB.80.195112, http://link.aps.org/doi/10.1103/PhysRevB.80.195112
14. Soler JM, Artacho E, Gale JD, Garcı ´a A, Junquera J, Ordej on P, Sa ´nchez-Portal D (2002) The
SIESTA method for ab initio order-N materials simulation. J Phys Condens Matter
14:2745–2779. doi:10.1088/0953-8984/14/11/302, http://iopscience.iop.org/0953-8984/14/
11/302
266
A.H. Larsen et al.