Related papers: The Delicate Balance of Static and Dynamic Electro…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
We introduce an approach to improve single-reference coupled cluster theory in settings where the Aufbau determinant is absent from or plays only a small role in the true wave function. Using a de-excitation operator that can be efficiently…
We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the G\"{o}rling-Levy perturbation theory on the ensemble density-functional theory (EDFT). Its performance is checked by calculating…
Condensates of active particles such as cells form almost-crystalline lattices which play a central role in many biological systems. Typically, their properties have been determined merely by analogy to the rather trivial one-dimensional…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…
A novel approach to electronic correlations in magnetic crystals which takes into account a dynamical many-body effects is present. In order to to find a frequency dependence of the electron self energy, an effective quantum-impurity…
Understanding the electrical double layer (EDL), i.e, the distribution of electrolyte at an electrified interface, in concentrated electrolytes is important for various technologies, such as supercapacitors, batteries and electrocatalysis.…
We numerically examine divergences of the total energy in metallic systems of approximate many-body theories using Hartree--Fock as a reference, including perturbative (M\oller-Plesset, MP), coupled cluster (CC) and configuration…
We demonstrate the importance of electron correlation effects in the hyperfine structure constants of many low-lying states in $^{210}$Fr and $^{212}$Fr. This is achieved by calculating the magnetic dipole and electric quadrupole hyperfine…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-flip approach which is well known for capturing static…
In principle, many-electron correlation energy can be precisely computed from a reduced Wigner distribution function ($\mathcal{W}$) thanks to a universal functional transformation ($\mathcal{F}$), whose formal existence is akin to that of…
Classical theory of the electric double layer is based on the fundamental assumption of a dilute solution of point ions. There are a number of situations such as high applied voltages, high concentration of electrolytes, systems with…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…
Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…