A comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals

2009 ◽  
Vol 130 (18) ◽  
pp. 184105 ◽  
Author(s):  
Alejandro Pérez ◽  
Mark E. Tuckerman ◽  
Martin H. Müser
Keyword(s):  
Molecular Dynamics ◽  
Comparative Study ◽  
Correlation Functions ◽  
Path Integrals ◽  
Time Correlation ◽  
Time Correlation Functions ◽  
Quantum Time ◽  
Molecular Dynamics Methods ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

Machine learning-assisted approximation of symmetrized quantum time correlation functions

2021 ◽  
Author(s):  
Arif Ullah
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Real Time ◽  
Path Integral ◽  
Correlation Functions ◽  
Time Correlation ◽  
Time Correlation Functions ◽  
Imaginary Time ◽  
Quantum Time ◽  
Sampling Approach

Open-chain imaginary-time path-integral sampling approach known with the acronym OPSCF (J. Chem. Phys. 148, 102340 (2018)) is an approach to the calculation of approximate symmetrized quantum time correlation functions. In OPSCF approach, the real time t is treated as a parameter, and therefore for each real time t, a separate simulation on the imaginary time axis is needed to be run, which makes the OPSCF approach quite expensive and as a result, the approach loses the advantage of being a standard path-integral sampling approach. In this study, I propose that the use of OPSCF approach in combination with machine learning can reduce the computational cost by 75% to 90% (depending on the problem at hand). Combining OPSCF approach with ML is very straight forward which gives an upper hand to OPSCF approach over the trajectory-based methods such as the centroid molecular dynamics (CMD) and the ring-polymer molecular dynamics (RPMD).

scholarly journals Bootstrapping time correlation functions of molecular dynamics

2021 ◽  
Vol 104 (5) ◽  
Author(s):  
Nicolas Desbiens ◽  
Philippe Arnault ◽  
William Weens ◽  
Vincent Dubois ◽  
Guillaume Perrin
Keyword(s):  
Molecular Dynamics ◽  
Correlation Functions ◽  
Time Correlation ◽  
Time Correlation Functions
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