Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The ππ*/nπ* Decay of Thymine in Water as a Test Case.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b01015
Abstract: We present a novel mixed quantum classical dynamical method to include solvent effects on internal conversion (IC) processes. All the solute degrees of freedom are represented by a wavepacket moving according to nonadiabatic quantum dynamics,… read more here.
Keywords: water; method; quantum classical; nonadiabatic quantum ... See more keywords
Direct Nonadiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application to trans-Penta-2,4-dieniminium Cation.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00217
Abstract: In this work, a direct mixed quantum-classical dynamics approach is presented, which combines two new computational methodologies. The nuclear dynamics is solved by the decoherence-induced surface hopping based on the exact factorization (DISH-XF) method, which… read more here.
Keywords: density functional; theory; ensemble density; quantum classical ... See more keywords
Comparing metrics for mixed quantum states: Sjöqvist and Bures
Sign Up to like & getrecommendations! Published in 2023 at "Physical Review A"
DOI: 10.1103/physreva.107.052411
Abstract: It is known that there are infinitely many distinguishability metrics for mixed quantum states. This freedom, in turn, leads to metric-dependent interpretations of physically meaningful geometric quantities such as complexity and volume of quantum states.… read more here.
Keywords: two metrics; metrics mixed; mixed quantum; comparing metrics ... See more keywords
Geometric phases of mixed quantum states: A comparative study of interferometric and Uhlmann phases
Sign Up to like & getrecommendations! Published in 2023 at "Physical Review B"
DOI: 10.1103/physrevb.107.165415
Abstract: Two geometric phases of mixed quantum states, known as the interferometric phase and Uhlmann phase, are generalizations of the Berry phase of pure states. After reviewing the two geometric phases and examining their parallel-transport conditions,… read more here.
Keywords: mixed quantum; geometric phases; quantum states; phase ... See more keywords