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Attachment of chemical substituents (such as polar moieties) constitutes an efficient and convenient way to modify physical and chemical properties of conjugated polymers and oligomers. Associated modifications in the molecular electronic…
Electron-correlation effects on cohesive energy, lattice constant and bulk compressibility of rutile are calculated using an ab-initio scheme. A competition between the two groups of partially covalent Ti-O bonds is the reason that the…
In this work, we analyze anomalous effects observed in the operation of two different technological devices: a magnetic core and a parallel plate (symmetrical or asymmetrical) capacitor. From experimental measurements on both devices, we…
We overview recent developments of electronic orderings and associated cross correlations in condensed matter physics based on a complete set of multipole representations (electric, magnetic, electric toroidal, and magnetic toroidal…
The behavior of polyelectrolytes between charged surfaces immersed in semi-dilute solutions is investigated theoretically. A continuum mean field approach is used for calculating numerically concentration profiles between two electrodes…
Many types of mammalian cells exert active contractile forces and mechanically deform their elastic substrate, to accomplish biological functions such as cell migration. These substrate deformations provide a mechanism by which cells can…
We present a review of the electronic compressibility of monolayer and bilayer graphene. We focus on describing theoretical calculations of the effects of electron--electron interactions and various types of disorder, and also give a…
The magnetic and electronic properties of metal phthalocyanines (MPc) and fluorinated metal phthalocyanines (F$_{16}$MPc) are studied by means of spin density functional theory (SDFT). Several metals (M) such as Ca, all first d-row…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
Electron-electron interactions play a critical role in many condensed matter phenomena, and it is tempting to find a way to control them by changing the interactions' strength. One possible approach is to place a studied system in proximity…
Electron correlation effects are particularly strong in the high temperature superconducting materials. Devising an accurate description of these materials has long been a challenge, with these strong correlation effects historically being…
The superconductivity of quasi-one-dimensional electrons in the magnetic field is studied. The system is described as the one-dimensional electrons with no frustration due to the magnetic field. The interaction is assumed to be attractive…
Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
This article reviews the theoretical and experimental work related to the electronic properties of bilayer graphene systems. Three types of bilayer stackings are discussed: the AA, AB, and twisted bilayer graphene. This review covers…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
By applying the projection technique to the computation of excitation energies, we study the correlation effects on the band gap of conducting polymers. In the presence of an additional electron or hole, the correlation induces a…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…
An approximate analytic solution for the ground electron state are found to the Schroedinger equation for a combination of a uniform magnetic field and single attractive delta-potential. Effect of the magnetic field on this bound localized…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…