Structure-preserving discretization of the chemical master equation
Sign Up to like & getrecommendations! Published in 2017 at "BIT Numerical Mathematics"
DOI: 10.1007/s10543-017-0651-3
Abstract: The chemical master equation is a differential equation to model stochastic reaction systems. Its solutions are nonnegative and $$\ell ^1$$ℓ1-contractive which is inherently related to their interpretation as probability densities. In this note, numerical discretizations… read more here.
Keywords: equation; master equation; chemical master; discretization ... See more keywords
Derivation of the Keldysh Path Integral from the Master Equation of a Harmonic Oscillator in a Thermal Bath Via Supercoherent States
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Russian Laser Research"
DOI: 10.1007/s10946-018-9742-0
Abstract: We consider a harmonic oscillator coupled to a Markovian environment, i.e. a thermal reservoir. We derive the Keldysh path integral and the corresponding lesser, greater, time-ordered, antitime-ordered, retarded, advanced, and Keldysh Green’s functions for this… read more here.
Keywords: harmonic oscillator; path integral; supercoherent states; keldysh path ... See more keywords
Kinetics of hydrogen abstraction from CH3SH by OH radicals: An ab initio RRKM-based master equation study
Sign Up to like & getrecommendations! Published in 2020 at "Atmospheric Environment"
DOI: 10.1016/j.atmosenv.2020.117833
Abstract: Abstract This work presents the mechanism and chemical kinetics for the CH3SH + OH reaction in a broad condition range (200–2000 K & 0.76–760,000 Torr) using the CCSD(T)/aug-cc-pV(T,Q)Z//M06-2X/aug-cc-pV(T+d)Z and Rice–Ramsperger–Kassel–Marcus based master equation (RRKM-ME) calculations. The treatments of… read more here.
Keywords: master equation; rate constants; based master;
Atmospheric chemistry of the reaction between propylene carbonate and OH radical: An ab initio RRKM-based master equation study
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.137020
Abstract: Abstract The kinetics of the reaction between propylene carbonate (PC) and OH radical is intensively studied using the master equation/Rice–Ramsperger–Kassel–Marcus (ME/RRKM) rate model, which includes hindered internal rotation and tunneling corrections, on the potential energy… read more here.
Keywords: chemistry; reaction propylene; propylene carbonate; carbonate radical ... See more keywords
A master equation for spin systems far from equilibrium.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of magnetic resonance"
DOI: 10.1016/j.jmr.2019.106645
Abstract: The quantum dynamics of spin systems is often treated by a differential equation known as the master equation, which describes the trajectories of spin observables such as magnetization components, spin state populations, and coherences between… read more here.
Keywords: equation; master equation; spin systems; thermal equilibrium ... See more keywords
A space–time tradeoff for implementing a function with master equation dynamics
Sign Up to like & getrecommendations! Published in 2019 at "Nature Communications"
DOI: 10.1038/s41467-019-09542-x
Abstract: Master equations are commonly used to model the dynamics of physical systems, including systems that implement single-valued functions like a computer’s update step. However, many such functions cannot be implemented by any master equation, even… read more here.
Keywords: time; function; equation; master equation ... See more keywords
Accurate Lindblad-form master equation for weakly damped quantum systems across all regimes
Sign Up to like & getrecommendations! Published in 2020 at "npj Quantum Information"
DOI: 10.1038/s41534-020-00299-6
Abstract: Realistic models of quantum systems must include dissipative interactions with a thermal environment. For weakly-damped systems, while the Lindblad-form Markovian master equation is invaluable for this task, it applies only when the frequencies of any… read more here.
Keywords: lindblad form; weakly damped; master equation; equation ... See more keywords
Thermoelectric performance of quantum dots embedded in an Aharonov-Bohm ring: a Pauli master equation approach
Sign Up to like & getrecommendations! Published in 2025 at "Scientific Reports"
DOI: 10.1038/s41598-025-97337-0
Abstract: Within linear response theory using the Pauli master equation approach, we have investigated the thermoelectric properties of quantum dots (QDs) embedded in an Aharonov-Bohm (AB) ring weakly coupled to two metallic electrodes. This study explores… read more here.
Keywords: pauli master; thermoelectric performance; master equation; usepackage ... See more keywords
Master equation modelling of non-equilibrium chemistry in stellar outflows.
Sign Up to like & getrecommendations! Published in 2022 at "Faraday discussions"
DOI: 10.1039/d2fd00025c
Abstract: A current challenge in astrochemistry is to explain the formation of Fe-Mg silicate dust around evolved stars. The dust is observed to form within 2 to 3 stellar radii of oxygen-rich AGB stars, where the… read more here.
Keywords: chemistry; equation modelling; non equilibrium; master equation ... See more keywords
Master equation modeling of water dissociation in small ionic water clusters: Ag+(H2O)n, n = 4–6
Sign Up to like & getrecommendations! Published in 2024 at "RSC Advances"
DOI: 10.1039/d4ra03518f
Abstract: We model temperature-dependent blackbody infrared radiative dissociation (BIRD) rate coefficients of Ag+(H2O)n, n = 4–6, a system with loosely bound water molecules. We employ a master equation modeling (MEM) approach with consideration of absorption and… read more here.
Keywords: water; multiple well; dissociation; master equation ... See more keywords
Optimal Control of the Keilson-Storer Master Equation in a Monte Carlo Framework
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational and Theoretical Transport"
DOI: 10.1080/23324309.2021.1896552
Abstract: Abstract This paper is devoted to the formulation and numerical solution by Monte Carlo (MC) methods of an optimal control problem governed by the linear space-homogeneous Keilson-Storer (KS) master equation. The KS master equation is… read more here.
Keywords: control; monte carlo; optimal control; master equation ... See more keywords