pickaback integrator for quantum-classical dynamics (Q6775622)

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Pickaback integrator for quantum-classical dynamics

symplectic time integration scheme for mean-field or Ehrenfest approach to quantum-classical dynamics

Language	Label	Description	Also known as
default for all languages	No label defined
English	pickaback integrator for quantum-classical dynamics	symplectic time integration scheme for mean-field or Ehrenfest approach to quantum-classical dynamics

Statements

community

MathModDB

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MaRDI profile type

MaRDI formula profile

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instance of

discrete-time formula

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formula

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defining formula

\begin{matrix} q (t + \frac{Δ t}{2}) & = & q (t) + \frac{Δ t}{2} \frac{p (t)}{M} \\ ψ (t + \frac{Δ t}{2}) & = & \exp (- \frac{i}{ℏ} \frac{Δ t}{2} \hat{t}) ψ (t) \\ p (t + Δ t) & = & p (t) + Δ t F (t + \frac{Δ t}{2}) \\ ψ (t + Δ t) & = & \exp (- \frac{i}{ℏ} \frac{Δ t}{2} \hat{t}) \exp (- \frac{i}{ℏ} Δ t V (t + \frac{Δ t}{2})) ψ (t + \frac{Δ t}{2}) \\ q (t + Δ t) & = & q (t + \frac{Δ t}{2}) + \frac{Δ t}{2} \frac{p (t + Δ t)}{M} \end{matrix}

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described by source

Quantum-classical molecular dynamics as an approximation to full quantum dynamics

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in defining formula

q

symbol represents

heavy particle position

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\hat{t}

symbol represents

time

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ψ

symbol represents

light particle state vector

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\hat{t}

symbol represents

light particle Hamiltonian

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p

symbol represents

heavy particle momentum

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Δ t

symbol represents

time step

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i

symbol represents

imaginary unit

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ℏ

symbol represents

reduced Planck constant

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F

symbol represents

heavy particle mean force

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V

symbol represents

quantum-classical potential

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Sitelinks

Mathematics(1 entry)

mardi Pickaback integrator for quantum-classical dynamics