相关论文: Benchmarking density functional approximations for…

Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…

There is a lack of scalable quantitative measures of reactivity for functional groups in organic chemistry. Measuring reactivity experimentally is costly and time-consuming and does not scale to the astronomical size of chemical space. In…

Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…

A key to building functional devices on the basis of single molecule magnets in the framework of molecular electronics is the ability to deposit and study these molecules on a surface, because the structural, electronic and magnetic…

A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a superior validation…

We present a theoretical approach to calculate the molecular magnetic anisotropy parameters, $D_M$ and $E_M$ for single molecule magnets in any eigenstate of the exchange Hamiltonian, treating the anisotropy Hamiltonian as a perturbation.…

The physical properties of magnetic nanoparticles have been investigated with focus on the influence of dipolar interparticle interaction. For weakly coupled nanoparticles, thermodynamic perturbation theory is employed to derive analytical…

Discontinuous magnetic multilayers [CoFe/Al2O3] are studied by use of magnetometry, susceptometry and numeric simulations. Soft ferromagnetic Co80Fe20 nanoparticles are embedded in a diamagnetic insulating a-Al2O3 matrix and can be…

The nonlinear dynamical response of Mn$_{12}$ single-molecule magnets is experimentally found to be very large, quite insensitive to the spin-lattice coupling constant, and displaying peaks reversed with respect to classical…

A mean field model is presented for the configuration dependent effective demagnetizing and anisotropy fields in assemblies of exchange decoupled magnetic particles of arbitrary shape which are expressed in terms of the demagnetizing…

We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…

We describe the so-called "Lambda-Zeeman method" to investigate individual hyperfine transitions between Zeeman sublevels of atoms in an external magnetic field of 0.1 mT - 0.25 T. Atoms are confined in a nanocell with thickness L = Lambda,…

Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When…

Mixed solid compounds are employed in a vast array of applications so an accurate determination of their chemical compositions is of crucial importance. All current characterization methods require specially-treated samples so the…

We present a theoretical study on the response properties to an external electric field of strongly correlated one-dimensional metals. Our investigation is based on the recently developed Bethe-Ansatz local density approximation (BALDA) to…

The electron-electron correlations in a many-electron (Ne = 1, 2,..., 5) quantum dot confined by a parabolic potential is investigated in the presence of a single magnetic ion and a perpendicular magnetic field. We obtained the energy…

The last two decades have witnessed various experiments reporting very unusual magnetic properties of ensembles of gold nanoparticles surrounded by organic ligands, including ferromagnetic, paramagnetic, or (large) diamagnetic responses.…

The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…

We show that in a neutral magnetized plasma there exist microscopic oscillatory modes, with wavelengths of the order of magnitude of the mean interparticle distance, which become unstable when the electron density exceeds a limit…