Related papers: Models and corrections: range separation for elect…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
We introduce a class of variational wavefunctions that capture the long-range interaction between neutral systems (atoms and molecules) without changing the diagonal of the density matrix of each monomer. The corresponding energy…
Determining the range of validity of Migdal's approximation for electron-phonon ($e$-ph) coupled systems is a long-standing problem. Many attempts to answer this question employ the Holstein Hamiltonian, where the electron density couples…
Particle-particle correlation functions in ionic systems control many of their macroscopic properties. In this work, we use stochastic density functional theory to compute these correlations, and then we analyze their long-range behavior.…
We consider a system of two-dimensional electrons strongly localized by disorder. Interactions create a gap in the average tunneling density of states $\nu(E)$ at energies, E, close to the Fermi level. We derive a system of self-consistent…
We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is…
We re-examine the effect of long-range Coulomb interactions on the collective amplitude and phase modes in the incommensurate charge-density-wave ground state of quasi-one-dimensional conductors. Using an effective action approach we show…
We have derived the interaction between Jahn-Teller centers due to optical and acoustic phonons. Without Coulomb repulsion the model leads to a global phase separation at low temperature. At long distances Coulomb repulsion always dominates…
Model Hamiltonians are regularly derived from first-principles data to describe correlated matter. However, the standard methods for this contain a number of largely unexplored approximations. For a strongly correlated impurity model…
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…
Coulomb drag experiments in which the inter-layer resistivity is measured are important as they provide information on the Coulomb interactions in bilayer systems. When the layer densities are low correlation effects become significant to…
Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…
We investigate the extended Hubbard model as an approximation to the local and spatial entanglement of a one-dimensional chain of nanostructures where the particles interact via a long range interaction represented by a `soft' Coulomb…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
We discuss the dynamics and thermodynamics of systems with long-range interactions. We contrast the microcanonical description of an isolated Hamiltonian system to the canonical description of a stochastically forced Brownian system. We…
The two-band Hubbard model is used to analyze a possibility of a non-uniform charge distribution in a strongly correlated electron system with two types of charge carriers. It is demonstrated that in the limit of strong on-site Coulomb…
The non-linear response of a beam splitter to the coincident arrival of interacting particles enables numerous applications in quantum engineering and metrology yet poses considerable challenge to achieve focused interactions on the…
The effective independent-particle (mean-field) approximation of the Hubbard Hamiltonian is described in a many-body basis to develop a formal comparison with the exact diagonalization of the full Hubbard model, using small atomic chain as…
Quantum entropies and state distances are analyzed in polaronic systems with short range (Holstein model) and long range (Fr$\ddot{o}$hlich model) electron-phonon coupling. These quantities are extracted by a variational wave function which…
Motivated by recent suggestions --to split the electron-electron interaction into a short-range part, to be treated within the density functional theory, and a long-range part, to be handled by other techniques-- we compute, with a…