Related papers: Determination of a Wave Function Functional
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 reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
Selection of physically meaningful solutions of the Wheeler-DeWitt equation for the wavefunction in quantum cosmology, can be attained by a reduction of the theory to the sector of true physical degrees of freedom and their canonical…
A variational approach is developed for bound state calculations in three- and four-electron atomic systems. This approach can be applied to determine, in principle, an arbitrary bound state in three- and four-electron ions and atoms. Our…
We investigate functionals defined on manifolds through parameterizations. If they are to be meaningful, from a geometrical viewpoint, they ought to be invariant under reparameterizations. Standard, local, integral functionals with this…
When the universe is treated as a quantum system, it is described by a wave function. This wave function is a function not only of the matter fields, but also of spacetime. The no-boundary proposal is the idea that the wave function should…
We define a wave-function for string theory cosmological backgrounds. We give a prescription for computing its norm following an earlier analysis within general relativity. Under Euclidean continuation, the cosmologies we discuss in this…
We develop a dynamical theory, based on a system of ordinary differential equations describing the motion of particles which reproduces the results of quantum mechanics. The system generalizes the Hamilton equations of classical mechanics…
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…
A rigorous characterization of the information content of any highest-spin three-fermion wave function is presented. It is based upon a formal decomposition of the wave function into a finite set of fixed invariants, called shapes, whose…
We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
We present a calculation of the spectral properties of a single charge doped at a Cu($3d$) site of the Cu-F plane in KCuF$_{3}$. The problem is treated by generating the equations of motion for the Green's function by means of subsequent…
The natural occupation numbers of fermionic systems are subject to non-trivial constraints, which include and extend the original Pauli principle. A recent mathematical breakthrough has clarified their mathematical structure and has opened…
The Hartle-Hawking wave function is known to be the Fourier dual of the Chern-Simons or Kodama state reduced to mini-superspace, using an integration contour covering the whole real line. But since the Chern-Simons state is a general…
Gutzwiller functions are popular variational wavefunctions for correlated electrons in Hubbard models. Following the variational principle, we are interested in the Gutzwiller parameters that minimize e.g. the expectation value of the…
A principle is proposed according to which the dynamics of a quantum particle in a one-dimensional configuration space (OCS) is determined by a variational problem for two functionals: one is based on the mean value of the Hamilton…
We present an improved version of Berry's ansatz able to incorporate exactly the existence of boundaries and the correct normalization of the eigenfunction into an ensemble of random waves. We then reformulate the Random Wave conjecture…
The field-theoretic wavefunction has received renewed attention with the goal of better understanding observables at the boundary of de Sitter spacetime and studying the interior of Minkowski or general FLRW spacetime. Understanding the…