Related papers: Variational occupation numbers to a M\"uller-type …
Using the exact Bethe Ansatz solution, we investigate methods for calculating the ground-state energy for the $p + ip$-pairing Hamiltonian. We first consider the Hamiltonian isolated from its environment (closed model) through two forms of…
The degeneracy of two-phase disordered microstructures consistent with a specified correlation function is analyzed by mapping it to a ground-state degeneracy. We determine for the first time the associated density of states via a Monte…
We consider a spinless, non-relativistic particle bound by an external potential and linearly coupled to a quantized radiation field. The energy $\mathcal{E}(u,f)$ of product states of the form $u\otimes \Psi_f$, where $u$ is a normalized…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
An ensemble Green's function formalism, based on the von Neumann density matrix approach, to calculate one-electron excitation spectra of a many-electron system with degenerate ground states is proposed. A set of iterative equations for the…
We formulate an adiabatic connection for the exchange-correlation energy in terms of pairing matrix fluctuation. This connection opens new channels for density functional approximations based on pairing interactions. Even the simplest…
We adapt the Coupled Cluster Method to solid state strongly correlated lattice Hamiltonians extending the Coupled Cluster linear response method to the calculation of electronic spectra and obtaining the space-time Fourier transforms of…
We consider discrete Schr\"odinger operators of the form $H=-\Delta +V$ on $\ell^2(\Z^d)$, where $\Delta$ is the discrete Laplacian and $V$ is a bounded potential. Given $\Gamma \subset \Z^d$, the $\Gamma$-trimming of $H$ is the restriction…
We study the quantum self-organization of a few interacting particles with strong short-range interactions. The physical system is modeled via a 2D Hubbard square lattice model, with a nearest-neighbor interaction term of strength U and a…
A density-matrix formalism is developed based on the one-particle density-matrix of a single-determinantal reference-state. The v-representable problem does not appear in the proposed method, nor the need to introduce functionals defined by…
We present a scheme to perform an iterative variational optimization with infinite projected entangled-pair states (iPEPS), a tensor network ansatz for a two-dimensional wave function in the thermodynamic limit, to compute the ground state…
Microscopic models of electronic subsystems with orbital degeneracy of energy states and non-diagonal matrix elements of electron interactions (correlated hopping) are considered within the configuration-operator approach. Equations for…
The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…
The ground state energy of a system of electrons and nuclei is proven to be a variational functional of the conditional electronic density $n_R(\mathbf{r})$, the nuclear wavefunction $\chi(R)$ and an induced vector potential $A_{\mu}(R)$…
The isoelectronic series of Be, Ne and Si are investigated using a variational determination of the second-order density matrix. A semidefinite program was developed that exploits all rotational and spin symmetries in the atomic system. We…
We propose an algorithm, that scales with the fifth power of the system size, for computing the second-order dispersion energy for monomers described with multiconfigurational wave functions. This scaling can be achieved when the number of…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are…
An investigation on the properties of electronic states of a tight-binding Hamiltonian on the Apollonian network is presented. This structure, which is defined based on the Apollonian packing problem, has been explored both as a complex…
The one body density matrix, momentum distribution, natural orbits and quasi hole states of 16O and 40Ca are analyzed in the framework of the correlated basis function theory using state dependent correlations with central and tensor…