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The performance of several common approximations for the exchange-correlation kernel within time-dependent density-functional theory is tested for elementary excitations in the homogeneous electron gas. Although the adiabatic local-density…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
The chemical potential and the work function of an aluminum film, which (1) is in vacuum and (2) is located on a dielectric substrate is calculated within the model of non-interacting electrons located in an asymmetric rectangular potential…
Theoretically, the presence of a metallic nanoparticle enhances the intermolecular energy transfer. We calculate this enhancement factor with a modal approach pertaining analytical results in the case of a nanosphere. We calculate the…
We present a simple model of electrical transport through a metal-molecule-metal nanojunction that includes charging effects as well as aspects of the electronic structure of the molecule. The interplay of a large charging energy and an…
Recent thermodynamic measurements on two-dimensional (2D) electron systems have found diverging behavior in the magnetic susceptibility and appearance of ferromagnetism with decreasing electron density. The critical densities for these…
Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations limits the scope of the results that one will obtain, because…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
A theory of electrical transport through molecular wires is used to estimate the electronic factor in the intramolecular electron transfer (ET) in porphyrin-nitrobenzene supermolecules, and to analyze its structure. The chosen molecules…
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
The measurement of the electronic structure of metal alloys is hampered by the in-applicability of conventional quantum oscillation measurements owing to electron scattering by thermal or alloy disorder. Recent advancements in the study of…
In this communication we analyze the stability, reactivity and possible aromatic behavior of two recently reported clusters (Reveles J. U.; Khanna S. N.; Roach P. J.; Castleman A. W. jr. Proc. Natl. Acad. Sci, 2006, 103, 18405), viz., Al7C-…
Effects of relative orientation of the molecules on electron transport in molecular devices are studied by non-equilibrium Green's function method based on density functional theory. In particular, two molecular devices, with the planer…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
We have investigated the electronic properties of a C_60 molecule in between carbon nanotube leads. This problem has been tackled within a quantum chemical treatment utilizing a density functional theory-based LCAO approach combined with…
In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it…
Electronic charge transfer at the atomic scale can reveal fundamental information about chemical bonding, but is far more challenging to directly image than the atomic structure. The charge density is dominated by the atomic nuclei, with…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…