Related papers: Range-separated double-hybrid density-functional t…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
We discuss two recent topics on heavy-ion quasi-elastic scattering at energies around the Coulomb barrier. The first topic is an application of quasi-elastic scattering at deep-subbarrier energies to extracting the surface diffuseness…
The use of effective local Coulomb interactions that are dynamical, that is, frequency-dependent, is an efficient tool to describe the effect of long-range Coulomb interactions and screening thereof in solids. The dynamical character 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…
Localized charged states and phase segregation are described in the framework of the phenomenological Ginzburg-Landau theory of phase transitions. The Coulomb interactions determines the charge distribution and the characteristic length of…
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…
Computational modelling of metal-electrolyte reactions is central to the understanding and prediction of a wide range of physical phenomena, yet this is often challenging owing to the presence of numerical oscillations that arise due to…
We present the first applications of the second random-phase-approximation model with the finite-range Gogny interaction. We discuss the advantages of using such an interaction in this type of calculations where 2 particle-2 hole…
In correlated electron materials, the application of many-body techniques for the study of interaction effects or unconventional superconductivity often requires the formulation of an effective low-energy model that contains only the…
We estimate the role of noise in the formation of entanglement and in the appearance of single- and two-electron interference in systems of coupled one-dimensional channels semiconductors. Two cases are considered: a single-particle…
Colloid-polymer mixtures may undergo either fluid-fluid phase separation or gelation. This depends on the depth of the quench (polymer concentration) and polymer-colloid size ratio. We present a real-space study of dynamics in phase…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
Within the infinite series of ring (or bubble) diagram approximation for the electronic self-energy as appropriate for the long-range Coulomb interaction, we calculate the density-dependent T=0 Fermi liquid quasiparticle effective mass…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
Quantum decoherence is the disappearance of simple phase relations within a discrete quantum system as a result of interactions with an environment. For many applications, the question is not necessarily how to avoid (inevitable)…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression…
We propose a device for studying the Fermi-Hubbard model with long-range Coulomb interactions using an array of quantum dots defined in a semiconductor two-dimensional electron gas system. Bands with energies above the lowest energy band…
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…
We propose a simplified version of local molecular field (LMF) theory to treat Coulomb interactions in simulations of ionic fluids. LMF theory relies on splitting the Coulomb potential into a short-ranged part that combines with other…