PMID- 27775345
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20180130
LR  - 20180130
IS  - 1948-7185 (Electronic)
IS  - 1948-7185 (Linking)
VI  - 7
IP  - 22
DP  - 2016 Nov 17
TI  - Non-Perturbative Calculation of Two-Dimensional Spectra Using the Stochastic 
      Hierarchy of Pure States.
PG  - 4488-4494
AB  - Two-dimensional electronic spectroscopy has become an important experimental 
      technique to obtain information on, for example, electronic coherences in large 
      molecular complexes or vibronic couplings. For the correct interpretation of 
      two-dimensional spectra, however, detailed theoretical calculations are required. 
      Reliable theoretical calculations are impeded by large system sizes and large 
      numbers of vibrational degrees of freedom that need to be explicitly taken into 
      account. Here, we demonstrate that a numerical approach based on a stochastic 
      hierarchy of pure states (HOPS) does allow the calculation of two-dimensional 
      spectra, notwithstanding the stochasticity of the method. The number of coupled 
      equations as well as the hierarchy depth shows a superior scaling with system 
      size as compared to the previously developed hierarchical equations of motion 
      (HEOM). Large systems thus become accessible for numerical calculation of 
      two-dimensional spectra.
FAU - Zhang, Pan-Pan
AU  - Zhang PP
AD  - Max Planck Institute for the Physics of Complex Systems, Nothnitzer Strasse 38, 
      D-01187 Dresden, Germany.
FAU - Eisfeld, Alexander
AU  - Eisfeld A
AD  - Max Planck Institute for the Physics of Complex Systems, Nothnitzer Strasse 38, 
      D-01187 Dresden, Germany.
LA  - eng
PT  - Journal Article
DEP - 20161028
PL  - United States
TA  - J Phys Chem Lett
JT  - The journal of physical chemistry letters
JID - 101526034
EDAT- 2016/10/30 06:00
MHDA- 2016/10/30 06:01
CRDT- 2016/10/30 06:00
PHST- 2016/10/30 06:00 [pubmed]
PHST- 2016/10/30 06:01 [medline]
PHST- 2016/10/30 06:00 [entrez]
AID - 10.1021/acs.jpclett.6b02111 [doi]
PST - ppublish
SO  - J Phys Chem Lett. 2016 Nov 17;7(22):4488-4494. doi: 10.1021/acs.jpclett.6b02111. 
      Epub 2016 Oct 28.