A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00126
Abstract: We compare several established approaches for propagating wave functions and calculating hopping probabilities within the fewest switches surface hopping (FSSH) algorithm for difficult cases with many electronic states and many trivial crossings. If only a… read more here.
Keywords: time; surface hopping; time steps; hopping probabilities ... See more keywords
Ray-Based Exploration of Large Time-Varying Volume Data Using Per-Ray Proxy Distributions
Sign Up to like & getrecommendations! Published in 2020 at "IEEE Transactions on Visualization and Computer Graphics"
DOI: 10.1109/tvcg.2019.2920130
Abstract: The analysis and visualization of data created from simulations on modern supercomputers is a daunting challenge because the incredible compute power of modern supercomputers allow scientists to generate datasets with very high spatial and temporal… read more here.
Keywords: time; volume data; time steps; ray based ... See more keywords