Related papers: Embedding for bulk systems using localized atomic …
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
We present a systematic study of the electronic structure of several prototypical correlated transition-metal oxides: VO2, V2O3, Ti2O3, LaTiO3, and YTiO3. In all these materials, in the low-temperature insulating phases the local and…
We measure electron localization in different materials by means of a ``localization tensor'', based on Berry phases and related quantities. We analyze its properties, and we actually compute such tensor from first principles for several…
We study a quantum impurity possessing both translational and internal rotational degrees of freedom interacting with a bosonic bath. Such a system corresponds to a `rotating polaron', which can be used to model, e.g., a rotating molecule…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
We study two classes of radial integrals involving a product of bound and continuum one-electron states. Using a representation of the continuum part with an expansion on complex Gaussian Type Orbitals, such integrals can be performed…
We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to the experiments, we systematically study the dependence of…
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…
The precise positioning of dopant atoms within bulk crystal lattices could enable novel applications in areas including solid-state sensing and quantum computation. Established scanning probe techniques are capable tools for the…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
A multiband empirical tight-binding model for group-III-nitride semiconductors with a wurtzite structure has been developed and applied to both bulk systems and embedded quantum dots. As a minimal basis set we assume one s-orbital and three…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
We study theoretically the spin-orbit interaction of electrons confined in a tubular semiconductor nanowire, between an inner semiconductor core and an outer metallic extra shell. A band off-offset potential is present at the inner…
We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization. The proposed method treats both metallic and insulating materials in a single…
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…
We present an atomic orbital based approximate scheme for self-interaction correction (SIC) to the local density approximation of density functional theory. The method, based on the idea of Filippetti and Spaldin [Phys. Rev. B 67, 125109…
Binary embedding is the problem of mapping points from a high-dimensional space to a Hamming cube in lower dimension while preserving pairwise distances. An efficient way to accomplish this is to make use of fast embedding techniques…