相关论文: Electronic Energy Singularities of Weakly H-bonded…
Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate…
We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of time-dependent density functional theory. A numerical study is…
Relativistic, quantum electrodynamics, as well as non-adiabatic corrections and couplings, are computed for the b $^3\Pi_\mathrm{g}$ and c $^3\Sigma_\mathrm{g}^+$ electronic states of the helium dimer. The underlying Born-Oppenheimer…
The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…
The properties of the electronic ground state of the polar and paramagnetic chromium--closed-shell-atom molecules have been investigated. State-of-the-art \textit{ab initio} techniques have been applied to compute the potential energy…
The anomalous strange metal phase found in high-$T_c$ cuprates does not follow the conventional condensed-matter principles enshrined in the Fermi liquid and presents a great challenge for theory. Highly precise experimental determination…
By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for…
We report a biased QM/MM molecular dynamics study of the dissociation process of cytidine-cytidine complexes mediated by Ag+ or H+ ions. We performed calculations under real solvent conditions and obtained the free energy profiles (FEP) by…
This is the first of three papers on the short-distance properties of the energy-momentum tensor in field theory. We study the energy-momentum tensor for renormalized field theory in curved space. We postulate an exact Ward identity of the…
Simulations of decaying magnetohydrodynamic (MHD) turbulence are performed with a fluid and a kinetic code. The initial condition is an ensemble of long-wavelength, counter-propagating, shear-Alfv\'{e}n waves, which interact and rapidly…
Electronic open-shell ground-state properties of selected alkali-metal (AM) - alkaline-earth-metal (AEM) polar molecules are investigated. We determine potential energy curves of the 2{\Sigma}+ ground state at the coupled-cluster singles…
The tight binding model is a minimal electronic structure model for molecular modelling and simulation. We show that the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site…
The properties of the electronic ground state of the polar and paramagnetic europium-$S$-state-atom molecules have been investigated. Ab initio techniques have been applied to compute the potential energy curves for the…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…
We report computer based simulations of energetics, spectroscopy and electron-phonon interaction of americium using a novel spectral density functional method. This approach gives rise to a new concept of a many-body electronic structure…
Many experimental techniques such as tagging photodissociation and helium nanodroplet isolation spectroscopy operate at very low temperatures in order to investigate hydrogen bonding. To elucidate the differences between such ultra-cold and…
The semiclassical Lifshitz-Kosevich-type description is given for the angular dependence of quantum oscillations with combination frequencies in a multiband quasi-two-dimensional Fermi liquid with a constant number of electrons. The…
We address the task of estimating the ground-state energy of Hamiltonians coming from chemistry. We study numerically the behavior of a digital-analog variational quantum eigensolver for the H2, LiH and BeH2 molecules, and we observe that…
Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the nuclei, forming so-called dipole-bound anions. Because long-range correlation effects…
Within the effective-mass approximation, we theoretically investigated the electronic and transport properties of 2D semiconductor quantum wires (QWs) with anisotropic effective masses and different orientations with respect to the…