Related papers: Designed nonlocal pseudopotentials for enhanced tr…
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
We investigate the properties of norm-conserving pseudopotentials (effective core potentials) generated by inversion of the Hartree-Fock equations. In particular we investigate the asymptotic behaviour as $\mathbf{r} \to \infty$ and find…
We study the properties of the hadron-hadron potentials and quark-antiquark potentials from the viewpoint of the channel coupling. We demonstrate that, for finite quark masses, the coupling to the two-hadron continuum induces the imaginary…
In the supersymmetric quantum mechanics formalism, the shape invariance condition provides a sufficient constraint to make a quantum mechanical problem solvable; i.e., we can determine its eigenvalues and eigenfunctions algebraically. Since…
In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linearly through the pseudopotential. We discuss the accuracy and…
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…
A local hidden variable model with pseudo-functional density function restricted to a binary probability event space is demonstrated to be able to reproduce the quantum correlation in an Einstein Podolsky Rosen Bohm and Aharonov type of…
We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to Z=83 (Bi) (excluding Lanthanides). We introduce a quality…
A general method for extending a non-dissipative nonlinear Schr\"odinger and Liouville-von Neumann 1-particle dynamics to an arbitrary number of particles is described. It is shown at a general level that the dynamics so obtained is…
We focus on a recently developed generalized pseudospectral method for accurate, efficient treatment of certain central potentials of interest in various branches in quantum mechanics, usually having singularity. Essentially this allows…
In the Kirchhoff model of a biopolymer, conformation dynamics can be described in terms of solitary waves, for certain special cross-section asymmetries. Applying this to the problem of electron transport, we show that the quantum effective…
We extend the Becke-Johnson approximation [J. Chem. Phys. 124, 221101 (2006)] of the exchange potential to two dimensions. We prove and demonstrate that a direct extension of the underlying formalism may lead to divergent behavior of the…
We consider a quantum system subject to superselection rules, for which certain restrictions apply to the quantum operations that can be implemented. It is shown how the notion of quantum-nonlocality has to be redefined in the presence of…
The optimal conversion of a continuous inter-particle potential to a discrete equivalent is considered here. Existing and novel algorithms are evaluated to determine the best technique for creating accurate discrete forms using the minimum…
We present fully local versions of the minimally non-local nucleon-nucleon potentials constructed in a previous paper [M.\ Piarulli {\it et al.}, Phys.\ Rev.\ C {\bf 91}, 024003 (2015)], and use them in hypersperical-harmonics and quantum…
The method of transfer functions is developed as a tool for studying Bell inequalities, alternative quantum theories and the associated physical properties of quantum systems. Non-negative probabilities for transfer functions result in…
Analytic and approximate solutions for the energy eigenvalues generated by a confined softcore Coulomb potentials of the form a/(r+\beta) in d>1 dimensions are constructed. The confinement is effected by linear and harmonic-oscillator…
We present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) using the Goedecker, Teter, and Hutter (GTH) protocol across a range of pure GGA, meta-GGA and hybrid functionals, and…
A theory for the ab initio calculation of all-electron NMR chemical shifts in insulators using pseudopotentials is presented. It is formulated for both finite and infinitely periodic systems and is based on an extension to the Projector…
A modified perturbation theory in the strength of the nonlinear term is used to solve the Nonlinear Schroedinger Equation with a random potential. It is demonstrated that in some cases it is more efficient than other methods. Moreover we…