Multiphase semiclassical approximation of an electron in a one-dimensional crystalline lattice. III: From ab initio models to WKB for Schrödinger-Poisson (Q2572802)

The article under review is the third part of a numerical study of 1D electrons in a short scale periodic potential by a semiclassical approximation. Starting form the exact Hamiltonian incorporating all interactions the authors motivate eventually a self-consistent one-particle equation making several approximations. Taking into account the ratio between the microscopic and macroscopic scale one obtains a scaled problem \[ i\varepsilon\partial_{t} \psi + {\varepsilon^2 \over 2}\partial_{xx} \psi = V_{ion}({x\over \varepsilon})\psi + V_{p}\psi(x) + V_{ext}(x),\;V_{ion}(x+2\pi) = V_{ion}(x) \] where \(1/\varepsilon\) denotes the order of spacial spreading and \(V_{P}\) satisfies the Poisson equation \(-\Delta V_{P}= | \psi| ^2\). This equation is dealt with by a modified WKB-ansatz \(A(t,x,x/\varepsilon)\exp(i\varphi(t,x))\). A Bloch spectral decomposition leads eventually to a weakly nonlinear WKB system for each band. K-branch solutions, so far only used in the linear context, are adapted to the weakly nonlinear case. In the numerical experiments the authors consider the cases of constant ionic and exterior potential, the case with \(V_{ion}(x) = \cos(x)\) and constant exterior potential and finally the situation with \(V_{ion}(x) = \cos(x)\) and \(V_{ext}(x) = -\cos(1/2(\pi -x)^2)\), the latter taken since the Coulomb potential couldn't be dealt with. For Parts I, II, cf. ibid. 197, No. 2, 387--417 (2004; Zbl 1079.81026) and 201, No. 1, 344--375 (2004; Zbl 1080.81010).