TY - JOUR
T1 - Parsing the Influence Functional
T2 - Harmonic Bath Mapping and Anharmonic Small Matrix Path Integral
AU - Makri, Nancy
N1 - Publisher Copyright:
© 2024 American Chemical Society.
PY - 2024/5/2
Y1 - 2024/5/2
N2 - The influence functional (IF) encodes all of the information required for calculating the dynamical properties of a system in contact with its environment. A direct and simple procedure is introduced for extracting from a few numerical evaluations of the IF, without computing time correlation functions or evaluating integrals, the parameters required for path integral calculations, either within or beyond the harmonic mapping, and for assessing the accuracy of the harmonic bath approximation. In addition, the small matrix decomposition of the path integral (SMatPI) is extended to anharmonic environments and the required matrices are constructed directly from the IF.
AB - The influence functional (IF) encodes all of the information required for calculating the dynamical properties of a system in contact with its environment. A direct and simple procedure is introduced for extracting from a few numerical evaluations of the IF, without computing time correlation functions or evaluating integrals, the parameters required for path integral calculations, either within or beyond the harmonic mapping, and for assessing the accuracy of the harmonic bath approximation. In addition, the small matrix decomposition of the path integral (SMatPI) is extended to anharmonic environments and the required matrices are constructed directly from the IF.
UR - http://www.scopus.com/inward/record.url?scp=85191190774&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85191190774&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.4c00908
DO - 10.1021/acs.jpclett.4c00908
M3 - Article
C2 - 38640483
AN - SCOPUS:85191190774
SN - 1948-7185
VL - 15
SP - 4616
EP - 4622
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 17
ER -