Related papers: A unified variational framework for the inverse Ko…
The inverse Henderson problem refers to the determination of the pair potential which specifies the interactions in an ensemble of classical particles in continuous space, given the density and the equilibrium pair correlation function of…
The inverse potential problem consists in determining the density of the volume potential from measurements outside the sources. Its ill-posedness is due both to the non-uniqueness of the solution and to the instability of the solution with…
A recently developed formalism in which Kohn-Sham calculations are combined with an ``average pair density functional theory'' is reviewed, and some new properties of the effective electron-electron interaction entering in this formalism…
We formulate a set of equations that facilitate an exact numerical solution of the Kohn-Sham potential for a finite Hubbard chain with nearest neighbour hopping and arbitrary site potentials. The approach relies on a mapping of the…
We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing…
Let $M$ be a smooth manifold equipped with a conformal structure, $E[w]$ the space of densities with the the conformal weight $w$ and $D_{w,w+\de}$ the space of differential operators from $E[w]$ to $E[w+\delta]$. Conformal quantization $Q$…
We propose an alternative description of 2 dimensional Conformal Field Theory in terms of Quantum Inverse Scattering. It is based on the generalized KdV systems attached to $A_2^{(2)}$, yielding the classical limit of Virasoro as Poisson…
In this work, we study the inverse problem of analog gravity systems which admit rotation and energy-dependent boundary conditions. By extending two recent results, we provide a recipe that allows one to relate resonant transmission spectra…
The Bayesian approach to inverse problems is widely used in practice to infer unknown parameters from noisy observations. In this framework, the ensemble Kalman inversion has been successfully applied for the quantification of uncertainties…
In this thesis the variational optimisation of the density matrix is discussed as a method in many-body quantum mechanics. This is a relatively unknown technique in which one tries to obtain the two-particle reduced density matrix directly…
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…
We show that using complex, spin-restricted orbitals (cR) in Kohn-Sham density functional theory (KS-DFT) allows one to access a new class of densities that is not accessible by either spin-restricted (RKS) or spin-unrestricted (UKS)…
The Ensemble Kalman methodology in an inverse problems setting can be viewed as an iterative scheme, which is a weakly tamed discretization scheme for a certain stochastic differential equation (SDE). Assuming a suitable approximation…
Using a simplified one-dimensional model of a diatomic molecule, the associated interacting density and corresponding Kohn-Sham potential have been obtained analytically for all fractional molecule occupancies $N$ between 0 and 2. For the…
We study the Kohn-Sham scheme for the calculation of the steady state linear response to a harmonic perturbation that is turned on adiabatically. Although in general the exact time dependent exchange-correlation potential cannot be…
Large-scale latent variable models require expressive continuous distributions that support efficient sampling and low-variance differentiation, achievable through the reparameterization trick. The Kumaraswamy (KS) distribution is both…
We numerically study imbalanced two component Fermi gases with attractive interactions in highly elongated harmonic traps. An accurate parametrization formula for the ground state energy is presented for a spin-polarized attractive…
We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the…
The density functional theory originally developed by Hohenberg, Kohn and Sham provides a rigorous conceptual framework for dealing with inhomogeneous interacting Fermi systems. We extend this approach to deal with inhomogeneous interacting…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…