developments of ab initio [396, 397] and many-body perturbation theory [398–401]
follow this route. The density matrix renormalization group (DMRG) method
should allow one to calculate core or doubly excited state properties with large
active spaces [402]. In addition, high-level methods for handling correlation-driven
hole delocalization dynamics are still restricted to small systems [403]. Ehrenfest
dynamics simulations for most of the systems, which can include nuclear motion,
are still formidably expensive [404]. Highly efficient real-time propagation algorithms for large systems are needed to meet the demands of upcoming nonlinear
X-ray spectroscopy measurements.
Acknowledgements This work was supported by the U.S. Department of Energy, Office of
Science, Basic Energy Sciences under Award #DE-FG02-04ER15571. Yu Zhang and Weijie
Hua acknowledge a postdoctoral fellowship by the Department of Energy grant. We also gratefully
acknowledge the support of the National Science Foundation (Grant CHE-1361516), and the
National Institutes of Health (Grant GM-59230). Helpful comments from Dr. Sergei Tretiak,
Dr. Niri Govind and Prof. Kieron Burke are greatly appreciated.
References
1. Mukamel S (1995) Principles of nonlinear optical spectroscopy. Oxford University Press,
New York
2. Zewail AH (2000) J Phys Chem A 104(24):5660
3. Krausz F, Ivanov M (2009) Rev Mod Phys 81(1):163
4. Cho M (2008) Chem Rev 108(4):1331
5. Kim H, Cho M (2013) Chem Rev 113(8):5817
6. Mukamel S, Healion D, Zhang Y, Biggs JD (2013) Annu Rev Phys Chem 64:101
7. Beye M, Schreck S, Sorgenfrei F, Trabant C, Pontius N, Schu ¨ßler-Langeheine C, Wurth W,
F€ ohlisch A (2013) Nature 501:191
8. Lutman A, Coffee R, Ding Y, Huang Z, Krzywinski J, Maxwell T, Messerschmidt M,
Nuhn HD (2013) Phys Rev Lett 110(13):134801
9. Weninger C, Purvis M, Ryan D, London RA, Bozek JD, Bostedt C, Graf A, Brown G,
Rocca JJ, Rohringer N (2013) Phys Rev Lett 111(23):233902
10. Marcus G, Penn G, Zholents A (2014) Phys Rev Lett 113(2):024801
11. Bennett K, Biggs JD, Zhang Y, Dorfman KE, Mukamel S (2014) J Chem Phys 140(20):
204311
12. Biggs JD, Bennett K, Zhang Y, Mukamel S (2014) J Phys B At Mol Opt Phys 47(12):124037
13. Carravetta V, Ågren H (2011) In: Barone V (ed) Computational strategies for spectroscopy:
from small molecules to nano systems. Wiley, Hoboken, pp 137–205
14. Besley NA, Asmuruf FA (2010) Phys Chem Chem Phys 12:12024
15. Milne C, Penfold T, Chergui M (2014) Coord Chem Rev 277–278:44
16. Salam A (2010) Molecular quantum electrodynamics: long-range intermolecular interactions. Wiley, Hoboken, NJ
17. Dorfman KE, Mukamel S (2012) Phys Rev A 86(1):013810
18. Dorfman KE, Bennett K, Zhang Y, Mukamel S (2013) Phys Rev A 87(5):053826
19. St€ ohr J (1992) NEXAFS spectroscopy. Springer, Berlin Heidelberg New York
20. De Groot F, Kotani A (2008) Core level spectroscopy of solids. CRC, Boca Raton
21. Bressler C, Chergui M (2004) Chem Rev 104(4):1781
336
Y. Zhang et al.
follow this route. The density matrix renormalization group (DMRG) method
should allow one to calculate core or doubly excited state properties with large
active spaces [402]. In addition, high-level methods for handling correlation-driven
hole delocalization dynamics are still restricted to small systems [403]. Ehrenfest
dynamics simulations for most of the systems, which can include nuclear motion,
are still formidably expensive [404]. Highly efficient real-time propagation algorithms for large systems are needed to meet the demands of upcoming nonlinear
X-ray spectroscopy measurements.
Acknowledgements This work was supported by the U.S. Department of Energy, Office of
Science, Basic Energy Sciences under Award #DE-FG02-04ER15571. Yu Zhang and Weijie
Hua acknowledge a postdoctoral fellowship by the Department of Energy grant. We also gratefully
acknowledge the support of the National Science Foundation (Grant CHE-1361516), and the
National Institutes of Health (Grant GM-59230). Helpful comments from Dr. Sergei Tretiak,
Dr. Niri Govind and Prof. Kieron Burke are greatly appreciated.
References
1. Mukamel S (1995) Principles of nonlinear optical spectroscopy. Oxford University Press,
New York
2. Zewail AH (2000) J Phys Chem A 104(24):5660
3. Krausz F, Ivanov M (2009) Rev Mod Phys 81(1):163
4. Cho M (2008) Chem Rev 108(4):1331
5. Kim H, Cho M (2013) Chem Rev 113(8):5817
6. Mukamel S, Healion D, Zhang Y, Biggs JD (2013) Annu Rev Phys Chem 64:101
7. Beye M, Schreck S, Sorgenfrei F, Trabant C, Pontius N, Schu ¨ßler-Langeheine C, Wurth W,
F€ ohlisch A (2013) Nature 501:191
8. Lutman A, Coffee R, Ding Y, Huang Z, Krzywinski J, Maxwell T, Messerschmidt M,
Nuhn HD (2013) Phys Rev Lett 110(13):134801
9. Weninger C, Purvis M, Ryan D, London RA, Bozek JD, Bostedt C, Graf A, Brown G,
Rocca JJ, Rohringer N (2013) Phys Rev Lett 111(23):233902
10. Marcus G, Penn G, Zholents A (2014) Phys Rev Lett 113(2):024801
11. Bennett K, Biggs JD, Zhang Y, Dorfman KE, Mukamel S (2014) J Chem Phys 140(20):
204311
12. Biggs JD, Bennett K, Zhang Y, Mukamel S (2014) J Phys B At Mol Opt Phys 47(12):124037
13. Carravetta V, Ågren H (2011) In: Barone V (ed) Computational strategies for spectroscopy:
from small molecules to nano systems. Wiley, Hoboken, pp 137–205
14. Besley NA, Asmuruf FA (2010) Phys Chem Chem Phys 12:12024
15. Milne C, Penfold T, Chergui M (2014) Coord Chem Rev 277–278:44
16. Salam A (2010) Molecular quantum electrodynamics: long-range intermolecular interactions. Wiley, Hoboken, NJ
17. Dorfman KE, Mukamel S (2012) Phys Rev A 86(1):013810
18. Dorfman KE, Bennett K, Zhang Y, Mukamel S (2013) Phys Rev A 87(5):053826
19. St€ ohr J (1992) NEXAFS spectroscopy. Springer, Berlin Heidelberg New York
20. De Groot F, Kotani A (2008) Core level spectroscopy of solids. CRC, Boca Raton
21. Bressler C, Chergui M (2004) Chem Rev 104(4):1781
336
Y. Zhang et al.