Related papers: Efficient and Scalable Calculation of Complex Band…
This paper applies a symmetry-adapted method to examine the influence of deformation and defects on the electronic structure and band structure in carbon nanotubes. First, the symmetry-adapted approach is used to develop the analog of Bloch…
Most of the works devoted so far to the electronic band structure of multiwall nanotubes have been restricted to the case where the individual layers have the same helicity. By comparison, much less is known on the electronic properties of…
We use large scale ab-initio calculations to describe electronic structures of graphene, graphene nanoribbons, and carbon nanotubes periodically perforated with nanopores. We disclose common features of these systems and develop a unified…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
Recent electronic structure calculations for the prototypical lowdimensional cuprate compounds CaCuO2 ans SrCuO2 performed by Wu et. al. (J. Phys.: Condens. Matter v. 11 p.4637 (1999))are critically reconsidered, applying high precision…
Ab-initio, self-consistent electronic energy bands of zinc blende CdS are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
We demonstrate in this work the transferability of self-energy(SE) correction(SEC) of Kohn-Sham(KS) single particle states from smaller to larger systems, when mapped through localized orbitals constructed from the KS states. The approach…
To study the ballistic transport of charge carriers in nano-structured quantum devices, a highly efficient numerical technique is developed, which provides continuous transmission spectra for arbitrarily complex potential geometries in two…
We introduce a versatile and scalable framework for constructing effective models of superconducting (SC) nanostructures described by the generalized SC Anderson impurity model with multiple quantum dots and leads. Our Chain Expansion (ChE)…
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…
Small Angle Scattering (SAS) of X-rays or neutrons is an experimental technique that provides valuable structural information for biological macromolecules under physiological conditions and with no limitation on the molecular size. In…
The band structures of the periodic nanotube junctions are investigated by the effective mass theory and the tight binding model. The periodic junctions are constructed by introducing pairs of a pentagonal defect and a heptagonal defect…
We introduce a novel \abinitio many-body method designed to compute the properties of nuclei in the continuum. This approach combines well-established techniques, namely the Complex Scaling (CS) and Similarity Renormalization Group (SRG)…
The band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G0W0-quasiparticle calculations using exact-exchange Kohn-Sham density functional…
For the first time, an approach is suggested for the quantitative description of the electronic structure of single-walled carbon nanotubes and the prediction of active sites for the tube controlled functionalization in view of the tube…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…