相关论文: Tight-binding molecular dynamic study of silver cl…
We show that 1D electron states confined at twin-grain-boundaries in MoSe$_{2}$ can be modeled by a three-orbital tight binding model including a minimum set of phenomenological hopping terms. The confined states are robust to the details…
The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
We have developed a transferable nonorthogonal tight-binding total energy model for germanium and use it to study small clusters. The cohesive energy, bulk modulus, elastic constants of bulk germanium can be described by this model to…
Close to a magical angle, twisted bilayer graphene (TBLG) systems exhibit isolated flat electronic bands and, accordingly, strong electron localization. TBLGs have hence been ideal platforms to explore superconductivity, correlated…
Density functional molecular dynamics simulations have been carried out to understand the finite temperature behavior of Au$_{19}$ and Au$_{20}$ clusters. Au$_{20}$ has been reported to be a unique molecule having tetrahedral geometry, a…
We recently proposed a new variational theory of "tensor-optimized antisymmetrized molecular dynamics" (TOAMD), which treats the strong interaction explicitly for finite nuclei [T. Myo et al., Prog. Theor. Exp. Phys. 2015, 073D02 (2015)].…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
We report strong electron-phonon coupling in magic-angle twisted bilayer graphene (MA-TBG) obtained from atomistic description of the system including more than 10000 atoms in the moire supercell. Electronic structure, phonon spectrum, and…
We investigate the structures of $^{9,10}$Be and $^{10}$B with the tensor-optimized shell model (TOSM) using the effective interaction based on the bare nucleon-nucleon interaction AV8$^\prime$. The tensor correlation is treated in TOSM…
We investigate electron correlation effects in stoichiometric Titanium Nitride (TiN) using a combination of electronic structure and many-body calculations. In a first step, the Nth-order muffin tin orbital technique is used to obtain…
In this work we present a comparison of multiband k.p-models, the effective bond-orbital approach, and an empirical tight-binding model to calculate the electronic structure for the example of a truncated pyramidal GaN/AlN self-assembled…
Transition metal complexes present significant challenges for electronic structure theory due to strong electron correlation arising from partially filled $d$-orbitals. We compare our recently developed Tensor Product Selected Configuration…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
The lack of inversion symmetry in semiconducting transition metal dichalcogenide monolayers (TMDMs) enables a considerable molecular-level intrinsic piezoelectricity, which opens prospects for atomically-thin piezotronics and…
A remarkable orbital quadrupole magnetic resonance, so-called twist mode, is predicted in alkali metal clusters where it is represented by $I^{\pi}=2^-$ low-energy excitations of valence electrons with strong M2 transitions to the ground…
Strongly interacting electrons in solid-state systems often display tendency towards multiple broken symmetries in the ground state. The complex interplay between different order parameters can give rise to a rich phase diagram. Here, we…
Silver (Ag) is an established additive for improving the mechanical properties of single grain, (RE)BCO bulk superconductors (where RE = Sm, Gd and Y). The presence of Ag in the (RE)BCO bulk composition, however, typically reduces the…
In disordered lattices, itinerant electrons typically undergo Anderson localization due to random phase interference, which suppresses their motion. By contrast, in flat-band systems where electrons are intrinsically localized owing to…
A crystalline form of LiBC is known which has been predicted to be superconducting, with a Tc comparable to that of MgB_2. In both compounds, superconductivity is enhanced by the presence of two electronic bands, one of which is close to a…