Pickaback integrator for quantum-classical dynamics

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

discrete-time formula, formula

MaRDI QIDQ6775622FDOCommunityMathModDB

Formula(s) and Quantities

$\begin{array}{ccc}q(t+\frac{\Delta t}{2})& =& q(t)+\frac{\Delta t}{2}\frac{p(t)}{M}\\ \psi (t+\frac{\Delta t}{2})& =& \exp (-\frac{\mathrm{i}}{\hslash }\frac{\Delta t}{2}\hat{t})\psi (t)\\ p(t+\Delta t)& =& p(t)+\Delta tF(t+\frac{\Delta t}{2})\\ \psi (t+\Delta t)& =& \exp (-\frac{\mathrm{i}}{\hslash }\frac{\Delta t}{2}\hat{t})\exp (-\frac{\mathrm{i}}{\hslash }\Delta tV(t+\frac{\Delta t}{2}))\psi (t+\frac{\Delta t}{2})\\ q(t+\Delta t)& =& q(t+\frac{\Delta t}{2})+\frac{\Delta t}{2}\frac{p(t+\Delta t)}{M}\end{array}$

$q$ represents heavy particle position

$\hat{t}$ represents time

$\psi$ represents light particle state vector

$\hat{t}$ represents light particle Hamiltonian

$p$ represents heavy particle momentum

$\mathrm{\Delta }t$ represents time step

$\mathrm{i}$ represents imaginary unit

$\hslash$ represents reduced Planck constant

$F$ represents heavy particle mean force

$V$ represents quantum-classical potential

References

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

Further links

Item	Property
mean-field Ehrenfest with pickaback	contains

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