Weyl asymptotics for magnetic Schr\"odinger operators and de Gennes' boundary condition

This paper is concerned with the discrete spectrum of the self-adjoint realization of the semi-classical Schr\"odinger operator with constant magnetic field and associated with the de Gennes (Fourier/Robin) boundary condition. We derive an asymptotic expansion of the number of eigenvalues below the essential spectrum (Weyl-type asymptotics). The methods of proof relies on results concerning the asymptotic behavior of the first eigenvalue obtained in a previous work [A. Kachmar, J. Math. Phys. Vol. 47 (7) 072106 (2006)].Comment: 28 pages (revised version). to appear in Rev Math Phy

On the energy of bound states for magnetic Schr\"odinger operators

We provide a leading order semiclassical asymptotics of the energy of bound states for magnetic Neumann Schr\"odinger operators in two dimensional (exterior) domains with smooth boundaries. The asymptotics is valid all the way up to the bottom of the essential spectrum. When the spectral parameter is varied near the value where bound states become allowed in the interior of the domain, we show that the energy has a boundary and a bulk component. The estimates rely on coherent states, in particular on the construction of `boundary coherent states', and magnetic Lieb-Thirring estimates.Comment: 26 page

Nucleation of bulk superconductivity close to critical magnetic field

We consider the two-dimensional Ginzburg-Landau functional with constant applied magnetic field. For applied magnetic fields close to the second critical field $H_{C_2}$ and large Ginzburg-Landau parameter, we provide leading order estimates on the energy of minimizing configurations. We obtain a fine threshold value of the applied magnetic field for which bulk superconductivity contributes to the leading order of the energy. Furthermore, the energy of the bulk is related to that of the Abrikosov problem in a periodic lattice. A key ingredient of the proof is a novel $L^\infty$-bound which is of independent interest

Thermal effects on CH3_3NH3_3PbI3_3 perovskite from ab-initio molecular dynamics simulations

We present a molecular dynamics simulation study of CH$_3$NH$_3$PbI$_3$ based on forces calculated from density functional theory. The simulation were performed on model systems having 8 and 27 unit cells, and for a total simulation time of 40 ps in each case. Analysis of the finite size effects, in particular the mobility of the organic component, suggests that the smaller system is over correlated through the long range electrostatic interaction. In the larger system this finite size artifact is relaxed producing a more reliable description of the anisotropic rotational behavior of the methyl ammonium molecules. The thermal effects on the optical properties of the system were also analyzed. The HOMO-LUMO energy gap fluctuates around its central value with a standard deviation of approximately 0.1 eV. The projected density of states consistently place the Fermi level on the $p$ orbitals of the I atoms, and the lowest virtual state on $p$ orbitals of the Pb atoms throughout the whole simulation trajectory.Comment: 16 pages, 11 figure

Quantum tunneling in deep potential wells and strong magnetic field revisited

Inspired by a recent paper$^*$ by C. Fefferman, J. Shapiro and M. Weinstein, we investigate quantum tunneling for a Hamiltonian with a symmetric double well and a uniform magnetic field. In the simultaneous limit of strong magnetic field and deep potential wells with disjoint supports, tunneling occurs and we derive accurate estimates of its magnitude. $^*\,$[Lower bound on quantum tunneling for strong magnetic fields. SIAM J. Math. Anal. 54(1), 1105-1130 (2022).]Comment: Added Proposition 6.5 which improves the estimate in Theorem 1.4; Appendix B contains the reduction to an interaction matrix; typos correcte