相关论文: The constrained-search--variational method: applic…
The description of the electron wavefunctions in atoms is generalized to the fractional Fourier series. This method introduces a continuous and infinite number of chirp basis sets with linear variation of the frequency to expand the…
We define the concept of energy-variational solutions for the Ericksen--Leslie equations in three spatial dimensions. This solution concept is finer than dissipative solutions and satisfies the weak-strong uniqueness property. For a certain…
Quantum search has emerged as one of the most promising fields in quantum computing. State-of-the-art quantum search algorithms enable the search for specific elements in a distribution by monotonically increasing the density of these…
This article deals with the stationary Gross-Pitaevskii non-linear eigenvalue problem in the presence of a rotating magnetic field that is used to model macroscopic quantum effects such as Bose-Einstein condensates (BECs). In this regime,…
Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…
Variational calculations using Gaussian wave functionals combined with an approximate projection on gauge invariant states are presented. We find that the energy exhibits a minimum for a wave functional centered around a non vanishing…
We study three wave function optimization methods based on energy minimization in a variational Monte Carlo framework: the Newton, linear and perturbative methods. In the Newton method, the parameter variations are calculated from the…
We study the hydrogen atom confined to a spherical box with impenetrable walls but, unlike earlier pedagogical articles on the subject, we assume that the nucleus also moves. We obtain the ground-state energy approximately by means of…
A quantum Monte Carlo method is presented for determining multi-determinantal Jastrow-Slater wave functions for which the energy is stationary with respect to the simultaneous optimization of orbitals and configuration interaction…
We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…
Highly precise variational calculations of non-relativistic energies of the (2p^2)^3P^e state of Helium atom are presented.We get an upper bound energy E=-0.71050015565678 a.u.,the lowest yet obtained.
Extensive variational computations are reported for the ground state energy of the non-relativistic two-electron atom. Several different sets of basis functions were systematically explored, starting with the original scheme of Hylleraas.…
Covariant density functional theory, which has so far been applied only within the framework of static and time dependent mean field theory is extended to include Particle-Vibration Coupling (PVC) in a consistent way. Starting from a…
The general formulation of a technically advantageous method to find the ground state solution of the Schrodinger equation in configuration space for systems with a number of particles A greater than 4 is presented. The wave function is…
Variational methods are employed in situations where exact Bayesian inference becomes intractable due to the difficulty in performing certain integrals. Typically, variational methods postulate a tractable posterior and formulate a lower…
To describe highly heterogeneous systems using the Cahn-Hilliard equation, the standard form of the thermodynamic potential with a constant coefficient in the gradient term and a polynomial of the fourth degree may not be sufficient. The…
The macroscopic quantum states of a condensed neutral Bose gas in one-dimensional power-law traps are obtained by solving the Gross-Pitaevskii equation numerically. A suitable candidate for a trial wave function for the variational…
It was recently pointed out (and demonstrated experimentally) by Lundeen et al. that the wave function of a particle (more precisely, the wave function possessed by each member of an ensemble of identically-prepared particles) can be…
The practical usefulness of Relativistic Schr\"odinger Theory (RST) is tested by calculating approximately the energy difference between the excited singlet state $1s2s {}^1S_0$ and the ground state $1s^2 {}^1S_0$ of the helium-like ions…
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…