相关论文: Parameterized optimized effective potential for at…
A scheme for addressing individual atoms in one- or two-dimensional optical lattices loaded with one atom per site is proposed. The scheme is based on position-dependent atomic population transfer induced by several standing-wave driving…
The problems of optimally estimating a phase, a direction, and the orientation of a Cartesian frame (or trihedron) with general pure states are addressed. Special emphasis is put on estimation schemes that allow for inconclusive answers or…
We present a new method for solving parametrized linear systems. Under certain assumptions on the parametrization, solutions to the linear systems for all parameters can be accurately approximated by linear combinations of solutions to…
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO$_2$. We use a dipole-polarizable potential (DIPPIM) and optimize its parameters by fitting them to a series of DFT…
Time Optimal Path Parametrization is the problem of minimizing the time interval during which an actuation constrained agent can traverse a given path. Recently, an efficient linear-time algorithm for solving this problem was proposed.…
The asymptotic behavior of the molecular continuum wave function has been analyzed within a model of non-overlapping atomic potentials. It is been shown that the representation of the wave function far from a molecule as a plane wave and…
The current capacity of computers makes it possible to perform simulations of small systems with portable, explicit-solvent potentials achieving high degree of accuracy. However, simplified models must be employed to exploit the behaviour…
We propose a methodology to design optimal pulses for achieving quantum optimal control on molecular systems. Our approach constrains pulse shapes to linear combinations of a fixed number of experimentally relevant pulse functions. Quantum…
Motivated by recent progress in quantum technologies and in particular quantum software, research and industrial communities have been trying to discover new applications of quantum algorithms such as quantum optimization and machine…
A new formulation of potential scattering in quantum mechanics is developed using a close structural analogy between partial waves and the classical dynamics of many non-interacting fields. Using a canonical formalism we find non-linear…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
One of the few exact results for the description of the time-evolution of an inhomogeneous, interacting many-particle system is given by the Harmonic Potential Theorem (HPT). The relevance of this theorem is that it sets a tight constraint…
Double--folded optical $\alpha$--nucleus potentials can be used to calculate elastic scattering cross sections in a wide mass-- and energy region. Because of the systematic behavior of the potential parameters we are able to obtain reliable…
The lack of reliable atomic data can be a severe limitation in astrophysical modelling, in particular of events such as kilonovae that require information on all neutron-capture elements across a wide range of ionization stages. Notably,…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
We consider the system of two interacting atoms confined in axially symmetric harmonic trap. Within the pseudopotential approximation, we solve the Schroedinger equation exactly, discussing the limits of quasi-one and quasi-two-dimensional…
The most common approaches for solving multistage stochastic programming problems in the research literature have been to either use value functions ("dynamic programming") or scenario trees ("stochastic programming") to approximate the…
We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge Z and the fine structure constant…
This work presents exchange potentials for specific orbitals calculated by inverting Hartree-Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies upon the substitution of…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…