相关论文: Determination of a Wave Function Functional
We investigate the properties of single-particle resonances in a non-spherical potential by solving the coupled-channels equations for the radial wave functions. We first generalize the box discretization method for positive energy states…
We present a new method for computing the wave function in the presence of constraints. As an explicit example we compute the wave function for the many electrons problem in coupled metallic rings in the presence of external magnetic…
An differential equation for wave functions is proposed, which is equivalent to Schr\"{o}dinger's wave equation and can be used to determine energy-level gaps of quantum systems. Contrary to Schr\"{o}dinger's wave equation, this equation is…
Explicit expressions for restricted partition function $W(s,{\bf d}^m)$ and its quasiperiodic components $W_j(s,{\bf d}^m)$ (called {\em Sylvester waves}) for a set of positive integers ${\bf d}^m = \{d_1, d_2, ..., d_m\}$ are derived. The…
Karamata's integral representation for slowly varying functions is extended to a broader class of the so-called $\psi$-locally constant functions, i.e. functions $f(x)>0$ having the property that, for a given non-decreasing function $\psi…
The nodal structure of bound-state wave functions for one-dimensional quantum systems with quartic energy-momentum dispersion and polynomial potentials is analysed by using the semiclassical approximation and variational approach. For…
The efficiency of the variational perturbation theory [Phys. Rev. C {\bf 62}, 045503 (2000)] formulated recently for many-particle systems is examined by calculating the ground state correlation energy of the 3D electron gas with the…
This paper develops an enhanced finite element method for approximating a class of variational problems which exhibit the \textit{Lavrentiev gap phenomenon} in the sense that the minimum values of the energy functional have a nontrivial gap…
An appropriate iterative scheme for the minimization of the energy, based on the variational Monte Carlo (VMC) technique, is introduced and compared with existing stochastic schemes. We test the various methods for the 1D Heisenberg ring…
High accuracy helium wave functions based on exponentials with random coefficients are transformed into momentum space. The utility of the wave functions is demonstrated through calculation of the expectation value of various operators…
A systematic strategy for the calculation of density functionals (DFs) consists in coding informations about the density and the energy into polynomials of the degrees of freedom of wave functions. DFs and Kohn-Sham potentials (KSPs) are…
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…
We find approximate analytical presentation of the solutions $\Psi(r_1, r_2, r_{12})$ of Schr\"odinger equation for two-electron system bound by the nucleus, in the space region $r_{1,2}=0$ and $r_{12}=0$ that are of great importance for a…
Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…
The energy variance optimization algorithm over a fixed ensemble of configurations in variational Monte Carlo is formally identical to a problem of fitting data: we reexamine it from a statistical maximum-likelihood point of view. We detect…
We derive an explicit formula for a restricted partition function P_n^m(s) with constraints making use of known expression for a restricted partition function W_m(s) without constraints
We prove the bijectivity of the constraints of normalization and of the Fermi-Coulomb hole charge sum rule at each electron position for approximate wave functions. This bijectivity is surprising in light of the fact that normalization…
Classical optimization is a cornerstone of the success of variational quantum algorithms, which often require determining the derivatives of the cost function relative to variational parameters. The computation of the cost function and its…
It has been shown that the traditional matching of wavefunctions between regions of different effective mass (matching {\psi} and (1/m*)\partial{\psi}/\partialx) is not correct, but that one should match (1/\surdm*){\psi} and…
The dispersions, weights, and widths of the peaks of the single-particle spectral function in the presence of pair correlations, for a Fermi gas with either attractive or repulsive short-range inter-particle interaction, are determined in…