Energy-Limited Quantum Dynamics
Sign Up to like & getrecommendations! Published in 2024 at "Communications in Mathematical Physics"
DOI: 10.1007/s00220-025-05282-w
Abstract: We consider quantum systems with energy constraints relative to a reference Hamiltonian. In general, quantum channels and continuous-time dynamics need not satisfy energy conservation. Physically meaningful channels, however, only introduce a finite amount of energy… read more here.
Keywords: energy; time; limited quantum; dynamics energy ... See more keywords
Two-time measurement of entropy transfer in Markovian quantum dynamics
Sign Up to like & getrecommendations! Published in 2024 at "Letters in Mathematical Physics"
DOI: 10.1007/s11005-024-01880-2
Abstract: We consider a protocol for the two-time measurement of entropic observables in quantum open systems driven out of thermal equilibrium by coupling to several heat baths. We concentrate on the Markovian approximation of the time-evolution… read more here.
Keywords: time measurement; time; two time; quantum dynamics ... See more keywords
Quantum dynamics modeled by interacting trajectories
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2018.01.016
Abstract: Abstract We present quantum dynamical simulations based on the propagation of interacting trajectories where the effect of the quantum potential is mimicked by effective pseudo-particle interactions. The method is applied to several quantum systems, both… read more here.
Keywords: dynamics modeled; interacting trajectories; modeled interacting; quantum dynamics ... See more keywords
Quantum dynamics of multi-dimensional rhodopsin photoisomerization models: Approximate versus accurate treatment of the secondary modes
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2018.07.052
Abstract: Abstract We numerically investigate the quantum dynamics of the high-dimensional rhodopsin photoisomerization models of Hahn and Stock using the multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) method. The original two-state two-mode model is augmented with additional Raman-active… read more here.
Keywords: rhodopsin photoisomerization; dimensional rhodopsin; photoisomerization; photoisomerization models ... See more keywords
Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2018.08.030
Abstract: Abstract Quantum dynamics simulations, with the Multiconfigurational Time Dependent Hartree method, are used to assign the very broad absorption spectrum of Cytosine in gas phase and study the relation between spectral features and the ultrafast… read more here.
Keywords: absorption; ultrafast internal; absorption spectrum; cytosine gas ... See more keywords
Molecular Quantum Dynamics: A Quantum Computing Perspective.
Sign Up to like & getrecommendations! Published in 2021 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.1c00514
Abstract: ConspectusSimulating molecular dynamics (MD) within a comprehensive quantum framework has been a long-standing challenge in computational chemistry. An exponential scaling of computational cost renders solving the time dependent Schrödinger equation (TDSE) of a molecular Hamiltonian,… read more here.
Keywords: quantum; evolution; time; molecular quantum ... See more keywords
Functional Tensor-Train Chebyshev Method for Multidimensional Quantum Dynamics Simulations.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00941
Abstract: Methods for efficient simulations of multidimensional quantum dynamics are essential for theoretical studies of chemical systems where quantum effects are important, such as those involving rearrangements of protons or electronic configurations. Here, we introduce the… read more here.
Keywords: quantum; quantum dynamics; multidimensional quantum; tensor train ... See more keywords
Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00744
Abstract: We present a quantum dynamics method based on the propagation of interacting quantum trajectories to describe both adiabatic and nonadiabatic processes within the same formalism. The idea originates from the work of Poirier [Chem. Phys.2010,370,… read more here.
Keywords: quantum dynamics; quantum; adiabatic nonadiabatic; quantum trajectories ... See more keywords
Semiclassical Multistate Quantum Dynamics Using Thermalized Gaussian Wavepacket.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c01001
Abstract: Electronic dynamics in condensed-phase systems are predominantly influenced by thermal effects and decoherence arising from the quantum bath coupled to the system. A system-bath Hamiltonian, where the ″system″ interacts with a ″bath″ of many harmonic… read more here.
Keywords: quantum dynamics; thermalized gaussian; time; gaussian wavepacket ... See more keywords
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
Sensing Mechanism of H2O, NH3, and O2 on the Stability-Improved Cs2Pb(SCN)2Br2 Surface: A Quantum Dynamics Investigation
Sign Up to like & getrecommendations! Published in 2021 at "ACS Omega"
DOI: 10.1021/acsomega.1c03952
Abstract: Although the perovskite sensing materials have shown high sensitivity and ideal selectivity toward neutral, oxidative, or reductive gases, their structural instability hampers the practical application. To exploit perovskite-based gas-sensing materials with improved stability and decent… read more here.
Keywords: cs2pb scn; 2br2 surface; h2o nh3; quantum dynamics ... See more keywords