Related papers: Choosing a density functional for static molecular…
Fullerene like cages and naonotubes of carbon and other inorganic materials are currently under intense study due to their possible technological applications. First principle simulations of these materials are computationally challenging…
A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
Efficiently and accurately computing molecular Auger electron spectra for larger systems is limited by the increasing complexity of the scaling in the number of doubly ionized final states with respect to the system size. In this work, we…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
Calculations of the static electric-dipole scalar and tensor polarizabilities are presented for two alkali atoms, Rb and Cs, for the $nS$, $nP_{1/2, 3/2}$, and $nD_{3/2, 5/2}$ states with large principal quantum numbers up to $n = 50$. The…
The screening properties of fullerene molecules are described by means of a continuum model which uses the electronic wavefunctions of planar graphite as a starting point. The long distance behavior of the system gives rise to a…
Fluid molecular ferroelectrics are a new class of organic materials where ferroelectricity is found in conjunction with 3D fluidity whilst still retaining spontaneous polarization values comparable to their traditional solid state…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
Organic charge transfer salts show a variety of complex phases ranging from antiferromagnetic long-range order, spin liquid, bad metal or even superconductivity. A powerful method to investigate magnetism is spin-polarized inelastic neutron…
Fluorite ferroelectrics are exciting candidates for next-generation non-volatile memory devices because their unique ferroelectric mechanism, which arises from unconventional oxygen displacements, permits ferroelectricity with minimal…
The possibility to combine and finetune properties of functional molecular materials by chemical design is particularly relevant for organic ferroelectrics. In this work, we investigate a class of organic molecular materials that show…
We demonstrate behaviors of correlation effects in the calculations of atomic properties through two commonly employed many-body methods; namely multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic coupled-cluster (RCC) methods.…
Polarimeric maps have been used on the characterization of the magnetic field in molecular clouds. However, it is difficult to determine the 3-dimensional properties of these regions from the projected maps. In that case, numerical…
Point polarizable molecules at fixed spatial positions have solvable electrostatic properties in classical approximation, the most familiar being the Clausius-Mossotti (CM) formula. This paper generalizes the model and imagines various…
Using a tight-binding Hamiltonian for phosphorene, we have calculated the real part of the polarizability and the corresponding dielectric function, Re$[\epsilon(\textbf{q},\omega)]$, at zero temperature (T = 0) with free carrier density…