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
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
Simulating the vibrational quantum dynamics of molecules using photonics
Sign Up to like & getrecommendations! Published in 2018 at "Nature"
DOI: 10.1038/s41586-018-0152-9
Abstract: Advances in control techniques for vibrational quantum states in molecules present new challenges for modelling such systems, which could be amenable to quantum simulation methods. Here, by exploiting a natural mapping between vibrations in molecules… read more here.
Keywords: quantum; vibrational quantum; simulating vibrational; quantum dynamics ... See more keywords
Entangled Quantum Dynamics of Many-Body Systems using Bohmian Trajectories
Sign Up to like & getrecommendations! Published in 2018 at "Scientific Reports"
DOI: 10.1038/s41598-018-30730-0
Abstract: Bohmian mechanics is an interpretation of quantum mechanics that describes the motion of quantum particles with an ensemble of deterministic trajectories. Several attempts have been made to utilize Bohmian trajectories as a computational tool to… read more here.
Keywords: entangled quantum; many body; bohmian trajectories; quantum dynamics ... See more keywords
Exact quantum dynamics developments for floppy molecular systems and complexes.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical communications"
DOI: 10.1039/d2cc05123k
Abstract: Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over surfaces are important types of molecular motions. Their fundamentally correct and… read more here.
Keywords: quantum dynamics; developments floppy; methodology; dynamics developments ... See more keywords