相关论文: Nonlocal pseudopotentials and magnetic fields
Nonlocal Hamiltonians are used widely in first-principles quantum calculations; the nonlocality stems from eliminating undesired degrees of freedom, e.g. core electrons. To date, attempts to couple nonlocal systems to external…
A simple formula is obtained for coupling electrons in a complex system to the electromagnetic field. It includes the effect of intra-atomic excitations and nuclear motion, and can be applied in. e.g., first-principles-based simulations of…
We introduce a finite-range pseudopotential built as an expansion in derivatives up to next-to-next-to-next-to-leading order (N$^3$LO) and we calculate the corresponding nonlocal energy density functional (EDF). The coupling constants of…
The energy spectrum of an electron confined to an arbitrary surface of revolution in an external magnetic field, parallel to the symmetry axis, is studied analitycally and numerically. The problem is reduced via conformal mapping to one on…
A strength function method is adopted to describe a coupling between electric and magnetic modes of different multipolarity. The collective vibrations are analysed for a separable residual interaction in the framework of the random-phase…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
Electron-electron correlation forms the basis of difficulties encountered in multi-electron systems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In…
A multi-band effective-mass Hamiltonian is derived for lattice-matched semiconductor nanostructures in a slowly varying external magnetic field. The theory is derived from the first-principles magnetic-field coupling Hamiltonian of Pickard…
We present a methodology for probing the details of electronic susceptibility through minimally-invasive nuclear magnetic resonance techniques. Specifically, we classify electron-mediated long-range interactions in an ensemble of nuclear…
The Schrodinger equation for an electron near an azimuthally symmetric curved surface $\Sigma$ in the presence of an arbitrary uniform magnetic field $\mathbf B$ is developed. A thin layer quantization procedure is implemented to bring the…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
We investigate the conformal and superconformal properties of a non-relativistic spinning particle propagating in a curved background coupled to a magnetic field and with a scalar potential. We derive the conditions on the couplings for a…
A dynamical generalisation of the nonlocal coherent-potential approximation is derived based upon the functional integral approach to the interacting electron problem. The free energy is proven to be variational with respect to the…
We present a new pseudospectral algorithm for the calculation of the structure of atoms in strong magnetic fields. We have verified this technique for one, two and three-electron atoms in zero magnetic fields against laboratory results and…
We present a theory of single-electron tunneling transport through a ferromagnetic nanoparticle in which particle-hole excitations are coupled to spin collective modes. The model employed to describe the interaction between quasiparticles…
A cardinal obstacle to understanding and predicting quantitatively the properties of solids and large molecules is that, for these systems, it is very challenging to describe beyond the mean-field level the quantum-mechanical interactions…
While the dynamics for three-dimensional axially symmetric two-electron quantum dots with parabolic confinement potentials is in general non-separable we have found an exact separability with three quantum numbers for specific values of the…
It has recently been proven that certain effective wavefunctions in fractional quantum mechanics and condensed matter do not have a locally conserved current; as a consequence, their coupling to the electromagnetic field leads to extended…
Magnetic form factors corresponding to elastic electron scattering from odd-A nuclei are presented. The calculations are carried out in plane-wave Born approximation. The one-body properties are obtained in a deformed self-consistent…
We examine the spatial distribution of electrons generated by a fixed energy point source in uniform, parallel electric and magnetic fields. This problem is simple enough to permit analytic quantum and semiclassical solution, and it harbors…