Related papers: Computational Materials: III-V Semiconductor Clust…
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…
The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…
This paper presents a new clustering algorithm for symmetric positive semi-definite (SPSD) matrices, called K-Tensors. The method identifies structured subsets of the SPSD cone characterized by common principal component (CPC)…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
Spectroscopy infers the internal structure of physical systems by measuring their response to perturbations. We apply this principle to neural networks: perturbing the data distribution by upweighting a token $y$ in context $x$, we measure…
The structural, electronic, dielectric and vibrational properties of zinc-blende (ZB) InAs were studied within the framework of density functional theory (DFT) by employing local density approximation and norm-conserving pseudopotentials.…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
These informal lecture notes describe the progress in semiconductor spintronics in a historic perspective as well as in a comparison to achievements of spintronics of ferromagnetic metals. After outlining motivations behind spintronic…
Using empirical scheme, atomic structure of a new exotic class of silicon nanoclusters was elaborated upon the central icosahedral core (Si-IC) and pentagonal petals (Si-PP) growing from Si-IC vertexes. It was shown that Si-IC/Si-PP…
Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of…
We review recent experimental and theoretical progress in understanding the microscopic details of clustering in light nuclei. We discuss recent experimental results on $\alpha$-conjugate systems, molecular structures in neutron-rich…
The electronic structure of the Fe-based superconductors is discussed, mainly from the point of view of first principles calculations in relation to experimental data. Comparisons and contrasts with cuprates are made. The problem of…
We establish basic properties of cluster algebras associated with oriented bordered surfaces with marked points. In particular, we show that the underlying cluster complex of such a cluster algebra does not depend on the choice of…
The local electronic structures of La2CuO4, three members of the Yttrium-family (YBa2Cu3O6, YBa2Cu3O7, and YBa2Cu4O8), and to some extent of Nd2CuO4 have been determined using all-electron ab-initio cluster calculations for clusters…
We initiate the study of how to extend the correspondence between dimer models and (0+1)-dimensional cluster integrable systems to (1+1) and (2+1)-dimensional continuous integrable field theories, addressing various points that are…
Scanning SQUID imaging of CaSb$_2$ reveals dense vortex clusters with enhanced boundary susceptibility and suppressed internal vortex motion, which features inconsistent with both isolated vortex and flux tube behaviors. These measurements…
Density functional calculations were performed to systematically study a series of finite and infinite cluster-assembled silicon nanotubes (SiNTs). One-dimensional SiNTs can be prepared by proper assembly of hydrogenated cage-like silicon…
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…
The microscopic knowledge of the structural, energetic, and electronic properties of scandium fluoride is still incomplete, despite the relevance of this material as an intermediate for the manufacturing of Al-Sc alloys. In a work based on…
We discuss the construction of optimized electronic filters using inverse scattering methods. We study a wide range of densities and temperatures, room temperature included. Discretization methods of the potential (including the…