A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study.
Bernardino TirriGloria MazzoneAlistar OttochianJérôme GomarUmberto RaucciCarlo AdamoIlaria CiofiniPublished in: J. Comput. Chem. (2021)
Keyphrases
- monte carlo
- monte carlo simulation
- simulation study
- importance sampling
- adaptive sampling
- monte carlo methods
- point processes
- markov chain
- stochastic approximation
- variance reduction
- monte carlo tree search
- monte carlo method
- markovian decision
- frequency domain
- discrete fourier transform
- temporal difference
- optimal strategy
- particle filter
- learning algorithm
- quasi monte carlo
- genetic algorithm