Related papers: Envelope function method for electrons in slowly-v…
An analysis of the analytical solution of the Schr\"{o}dinger equation (which is a second order differential equation) for $H_2^+$ shows that the second linear independent solution of this equation is a square integrable function and…
We calculate the electronic wave-function for a phosphorus donor in silicon by numerical diagonalisation of the donor Hamiltonian in the basis of the pure crystal Bloch functions. The Hamiltonian is calculated at discrete points localised…
The wavefunction for the multiparticle Schr\"odinger equation is a function of many variables and satisfies an antisymmetry condition, so it is natural to approximate it as a sum of Slater determinants. Many current methods do so, but they…
A revised iterative method based on Green function defined by quadratures along a single trajectory is proposed to solve the low-lying quantum wave function for Schroedinger equation. Specially a new expression of the perturbed energy is…
This paper presents a new method to obtain the deformation distribution on the main reflector of an antenna only by measuring the electric intensity on a spherical surface with the focal point as the center of the sphere, regardless of…
We study numerically the dynamics of a one-electron wave packet in a two-dimensional random lattice with long-range correlated diagonal disorder in the presence of a uniform electric field. The time-dependent Schr\"{o}dinger equation is…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
We consider a model of an electron in a crystal moving under the influence of an external electric field: Schroedinger's equation in one spatial dimension with a potential which is the sum of a periodic function $V$ and a smooth function…
The direct solution of the many-particle Schr\"odinger equation is computationally inaccessible for more than very few electrons. In order to surpass this limitation, one of the authors [X. Oriols, Phys. Rev. Lett. 2007, 98 (066803)] has…
A weakly conducting liquid droplet immersed in another leaky dielectric liquid can exhibit rich dynamical behaviors under the effect of an applied electric field. Depending on material properties and field strength, the nonlinear coupling…
We extend the conforming virtual element method to the numerical resolution of eigenvalue problems with potential terms on a polytopal mesh. An important application is that of the Schrodinger equation with a pseudopotential term. This…
Quantum mechanical calculations require the repeated solution of a Schr\"odinger equation for the wavefunctions of the system. Recent work has shown that enriched finite element methods significantly reduce the degrees of freedom required…
A partial-wave method is developed to deal with small molecules dominated by a central atom as an extension of earlier single-center methods. In particular, a model potential for the water molecule is expanded over a basis of spherical…
An embedding method for solving the time-dependent Schr\"odinger equation is developed using the Dirac-Frenkel variational principle. Embedding allows the time-evolution of the wavefunction to be calculated explicitly in a limited region of…
A spatially localized initial condition for an energy-conserving wave equation with periodic coefficients disperses (spatially spreads) and decays in amplitude as time advances. This dispersion is associated with the continuous spectrum of…
Deep neural networks have become a highly accurate and powerful wavefunction ansatz in combination with variational Monte Carlo methods for solving the electronic Schr\"odinger equation. However, despite their success and favorable scaling,…
In systems undergoing localization-delocalization quantum phase transitions due to disorder or monitoring, there is a crucial need for robust methods capable of distinguishing phases and uncovering their intrinsic properties. In this work,…
A solution of the scattering problem is obtained for the Schr\"odinger equation with the potential of induced dipole interaction, which decreases as the inverse square of the distance. Such a potential arises in the collision of an incident…
The envelope theory is a reliable and easy to implement method to solve time independent Schr\"odinger-like equations (eigenvalues and eigenvectors). It is particularly useful to solve many-body systems since the computational cost is…
A standard task in solid state physics and quantum chemistry is the computation of localized molecular orbitals known as Wannier functions. In this manuscript, we propose a new procedure for computing Wannier functions in one-dimensional…