Related papers: Models and corrections: range separation for elect…
A range-separated double-hybrid (RSDH) scheme which generalizes the usual range-separated hybrids and double hybrids is developed. This scheme consistently uses a two-parameter Coulomb-attenuating-method (CAM)-like decomposition of the…
Strong short ranged positional correlations involving counterions can induce a net attractive force between negatively charged strands of DNA, and lead to the formation of ion pairs in dilute ionic solutions. But the long range of the…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
How does charge density constrain many-body wavefunctions in nature? The Hohenberg-Kohn theorem for non-relativistic, interacting many-body Schr\"odinger systems is well-known and was proved using \emph{reductio-ad-absurdum}; however, the…
The theory of first order density-driven phase transitions with frustration due to the long range Coulomb (LRC) interaction develop on paper I of this series is applied to the following physical systems: i) the low density electron gas ii)…
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
We use the chain of simple heuristic expedients to obtain perturbative and exactly solvable relativistic spectra for a family of two-fermionic bound systems with Coulomb-like interaction. In the case of electromagnetic interaction the…
We study theoretically layered spin systems where long-range dipolar interactions play a relevant role. By choosing a specific sample shape, we are able to reduce the complex Hamiltonian of the system to that of a much simpler coupled…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
We study the charge-density dynamics within the two-dimensional extended Hubbard model in the presence of long-range Coulomb interaction across the metal-insulator transition point. To take into account strong correlations we start from…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
The discretization approximation method commonly used to simulate the dynamics of quantum system coupled to the environment in continuum often suffers from the periodically partial recovery of initial state because of the effect of finite…
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of a…
It is shown that in adiabatic approximation for nuclei the many-component Coulomb system cannot be described on the basis of the grand canonical ensemble. Using the variational Bogolyubov's procedure for the free energy, the Hohenberg-Kohn…
In this work, we consider a fundamental task in quantum many-body physics - finding and learning ground states of quantum Hamiltonians and their properties. Recent works have studied the task of predicting the ground state expectation value…
We analyzed the Hartree-Fock approximation for an electron system. The interaction between particles is modeled by a non-Coulombian potential. We analyzed both the three-dimensional and two-dimensional systems. We obtained accurate…
For a system of n interacting electrons moving in the background of a "homogeneous" potential, we show that, if the single electron Hamiltonian admits a density of states, so does the interacting Hamiltonian. Moreover this integrated…
Symmetry-adapted perturbation theory (SAPT) is a popular and versatile tool to compute and decompose noncovalent interaction energies between molecules. The intramolecular SAPT (ISAPT) variant provides a similar energy decomposition between…
A model of strongly disordered lattice system with long-range Coulomb interactions between localized charge carriers has been considered. The total electronic energy is characterized by the presence of multiple metastable minima (including…