相关论文: Parameterized optimized effective potential for at…

The performance of any algorithm will largely depend on the setting of its algorithm-dependent parameters. The optimal setting should allow the algorithm to achieve the best performance for solving a range of optimization problems. However,…

Several different approximations and techniques have been developed for the calculation of atomic structure, ionization, and excitation of atoms and ions. These techniques have been used to compute large amounts of spectroscopic data of…

We analyze Bohm's potential effects both in the realms of Quantum Mechanics and Optics, as well as in the study of other physical phenomena described in terms of classical and quantum wave equations. We approach this subject by using…

An analytical expression for the relativistic corrections to the energy spectra of particles completely confined in an one-dimensional limited length in real space is given, based upon the wave property of particles, the relativistic…

The finite basis optimized effective potential (OEP) method within density functional theory is examined as an ill-posed problem. It is shown that the generation of nonphysical potentials is a controllable manifestation of the use of…

In this paper, the parametrization of the nuclear structure function which is directly constrained by the dynamics of QCD in its high-energy limit is considered. This simple parameterization of the nuclear structure function is obtained…

We have optimized the zero frequency first hyperpolarizability \beta of a one-dimensional piecewise linear potential well containing a single electron by adjusting the shape of that potential. With increasing numbers of parameters in the…

Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…

Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…

Energy minimization methods are a classical tool in a multitude of computer vision applications. While they are interpretable and well-studied, their regularity assumptions are difficult to design by hand. Deep learning techniques on the…

We present a simple, robust and efficient method for varying the parameters in a many-body wave function to optimize the expectation value of the energy. The effectiveness of the method is demonstrated by optimizing the parameters in…

We consider a parameter dependent family of damped hyperbolic equations with interesting limit behavior: the system approaches steady states exponentially fast and for parameter to zero the solutions converge to that of a parabolic limit…

A necessary and sufficient condition for a parameter transformation that leaves invariant the energy of a one dimensional autonomous system is obtained. Using a parameter transformation the Hamilton-Jacobi equation is solved by a…

The individual optimization of quantum circuit parameters is currently one of the main practical bottlenecks in variational quantum eigensolvers for electronic systems. To this end, several machine learning approaches have been proposed to…

The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…

We prove the ionization conjecture within the Hartree-Fock theory of atoms. More precisely, we prove that, if the nuclear charge is allowed to tend to infinity, the maximal negative ionization charge and the ionization energy of atoms…

A many-body wave function is approximated by a product of two functions: the wave function $\phi$ depending on the particle coordinates and the function $\chi$ depending only on the value of interparticle interaction potential. For the…

The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…

The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…

Parametric optimization solves a family of optimization problems as a function of parameters. It is a critical component in situations where optimal decision making is repeatedly performed for updated parameter values, but computation…