Extracting molecular Hamiltonian structure from time-dependent fluorescence intensity data
Constantin Brif, Herschel Rabitz
Abstract
We propose a formalism for extracting molecular Hamiltonian structure from inversion of time-dependent fluorescence intensity data. The proposed method requires a minimum of a priori knowledge about the system and allows for extracting a complete set of information about the Hamiltonian for a pair of molecular electronic surfaces.
Create a lesson
Related papers
Molecular Geometry Understanding Has Unintendedly Emerged in Frontier Large Language Models
Gregorii A. Semakin, Timofey V. Losev, Ilya V. Prolomov et al.
Truncated automatic sparse differentiation for machine learning interatomic potentials
Marcel F. Langer, Adrian Hill, Michele Ceriotti
Collective Ion Dynamics from Finite-Volume Fluctuations in Model Explicit-Solvent Electrolytes
Jeongmin Kim
FOSY: Segmental Backbone Assignment in Intrinsically Disordered Proteins
Dmitry M. Lesovoy, Tatiana Agback, Panagiota S. Georgoulia et al.
Efficient tensorized evaluation of permutation invariant polynomials for representing potential energy surfaces
Junhong Li, Kaisheng Song, Hua Guo et al.
DFT GGA based datasets for H2O potential energy surfaces, permanent moment and polarizability tensors
Anoop Ajaya Kumar Nair, Elvar Örn Jónsson