Related papers: Determination of Wave Function Functionals: The Co…
It is often argued that measurable predictions of Bohmian mechanics cannot be distinguished from those of a theory with arbitrarily modified particle velocities satisfying the same equivariance equation. By considering the wave function of…
Variational wave functions used in the variational Monte Carlo (VMC) method are extensively improved to overcome the biases coming from the assumed variational form of the wave functions. We construct a highly generalized variational form…
We introduce an imaginary-time evolution method to evaluate the pure-state constrained-search functional from density-functional theory formulated on finite lattices. Simultaneously, it yields a potential that produces a prescribed density…
All matter is made up of fermions -- one of the fundamental type of particles in nature. Fermions follow the Pauli exclusion principle, stating that two or more identical fermions cannot occupy the same quantum state. Antisymmetry of the…
The wave function at the origin (WFO) is an important quantity in studying many physical problems concerning heavy quarkonia. However, when one used the variational method with fewer parameters, in general, the deviation of resultant WFO…
The generalized constrained search formalism is used to address the issues concerning density-to-potential mapping for excited states in time-independent density-functional theory. The multiplicity of potentials for any given density and…
We reconsider the density functional theory of nonuniform classical fluids from the point of view of convex analysis. From the observation that the logarithm of the grand-partition function $\log \Xi [\phi]$ is a convex functional of the…
A quantum Monte Carlo method of determining Jastrow-Slater wave functions for which the energy is stationary with respect to variations in the single-particle orbitals is presented. A potential is determined by a least-squares fitting of…
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…
The extension of the classical Bayesian penalized spline method to inference on vector-valued functions is considered, with an emphasis on characterizing the suitability of the method for general application.We show that the standard…
Besides perturbation theory (which clearly requires the knowledge of the exact unperturbed solution), variational techniques represent the main tool for any investigation of the eigenvalue problem of some semibounded operator H in quantum…
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…
PDE-constrained optimization problems are often treated using the reduced formulation where the PDE constraints are eliminated. This approach is known to be more computationally feasible than other alternatives at large scales. However, the…
We study a set of many-body wave-functions of Fermions that are naturally written using momentum space basis and allow for quantum superposition of Fermion occupancy, $\{n_{\bf k}\}$. This {enables} us to capture the fluctuations of the…
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…
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…
We introduce a systematically improvable family of variational wave functions for the simulation of strongly correlated fermionic systems. This family consists of Slater determinants in an augmented Hilbert space involving "hidden"…
Single-particle resonance parameters and wave functions in spherical and deformed nuclei are determined through analytic continuation in the potential strength. In this method, the analyticity of the eigenvalues and eigenfunctions of the…
Coherent wide parameter-space searches for continuous gravitational waves are typically limited in sensitivity by their prohibitive computing cost. Therefore semi-coherent methods (such as StackSlide) can often achieve a better sensitivity.…
A method is suggested to build simple multiconfigurational wave functions specified uniquely by an energy cutoff $\Lambda$. These are constructed from a model space containing determinants with energy relative to that of the most stable…