相关论文: Benchmarking density functional approximations for…
We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $\mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal…
We discuss the description of quantum magnetization in the super paramagnetic compound Fe$_8$ using a generalization of the Lipkin-Meshkov-Glick Hamiltonian. We study the variation of the energy spectra and of the wave-functions as…
We have studied the structure and dipole charge density response of nanorings as a function of the magnetic field using local-spin density functional theory. Two small rings consisting of 12 and 22 electrons confined by a positively charged…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…
Molecular nanomagnets are compounds characterized by a high-spin magnetic core that is protected by organic ligands. They have recently gained attention as potential quantum information carriers in solid-state quantum computing platforms,…
We report tests of various density functionals for ferromagnetic, Fe, Co and Ni with a focus on characterizing the behavior of the so-called strongly constrained and appropriately normed (SCAN) functional. It is found that SCAN is closer in…
Recent Atomic Force Microscope (AFM) nanoindentation experiments measuring mechanical response of the protein shells of viruses have provided a quantitative description of their strength and elasticity. To better understand and interpret…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
We use density functional theory to describe the phase behaviors of rigid molecules. The construction of kernel function G(x, P, x, P) is discussed. Excluded-volume potential is calculated for two types of molecules with C_{2v} symmetry.…
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.…
Recent photoabsorption measurements have revealed a rich fine structure in the collective charge-density excitation spectrum of few-electron quantum dots in the presence of magnetic fields. We have performed systematic computational studies…
The organometallic ring molecules Fe_6 and Fe_10 are leading examples of a class of nanoscopic molecular magnets, which have been of intense recent interest both for their intrinsic magnetic properties and as candidates for the observation…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…
Dynamic magnetic response in a trilayered structure with non-equivalent layers (ABA type) has been studied with Monte Carlo simulation using Metropolis algorithm. In each layer, ferromagnetic (FM) nearest neighbour Ising interactions are…
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…
We have studied the magnetic properties of three phenalenyl based organic neutral radicals. The first one is a Heisenberg chain antiferromagnet with one unpaired spin per molecule; second one is a diamagnetic, exhibiting a diamagnetic to…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…