Related papers: Surface Passivation in Empirical Tight Binding
Passive states of quantum systems are states from which no system energy can be extracted by any cyclic (unitary) process. Gibbs states of all temperatures are passive. Strong local (SL) passive states are defined to allow any general…
Machine learning (ML) is shaping our exploration of topological matter, whose existence is inherently tied to the geometry of quantum states or energy spectra. In non-Hermitian systems, distinctive spectral geometry can lead to topological…
We study thermalization in open quantum systems using the Lindblad formalism. A method that both thermalizes and couples to Lindblad operators only at edges of the system is introduced. Our method leads to a Gibbs state of the system,…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
The tight binding model is a minimal electronic structure model for molecular modelling and simulation. We show that the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
Current contradictory understanding of passivation comes from overly-complex passive models, defective characterization and misplaced theoretical approaches. From brand-new experimentation, we find that a Ti passive membrane has…
The low-energy states of quantum many body systems, such as spin chains, are entangled. Using tensor network computations, we demonstrate a protocol that distills Bell pairs out of the ground state of the prototypical transverse-field Ising…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…
Modified group projector technique for induced representations is a powerful tool for calculation and symmetry quantum numbers assignation of a tight binding Hamiltonian energy bands of crystals. Namely, the induced type structure of such a…
In this paper we propose an explicit two-level conservative scheme based on a TE/TM like splitting of the field components in time. Its dispersion properties are adjusted to accelerator problems. It is simpler and faster than the implicit…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Analog quantum simulation is expected to be a significant application of near-term quantum devices. Verification of these devices without comparison to known simulation results will be an important task as the system size grows beyond the…
We extend Expanded Wang-Landau (EWL) simulations beyond classical systems and develop the EWL method for systems modeled with a tight-binding Hamiltonian. We then apply the method to determine the partition function and thus all…
In 2D topological insulators (TIs) based on semiconductor quantum wells such as HgTe/CdTe or InAs/GaSb/AlSb, spin polarized edge states have been predicted with a massless Dirac like dispersion. In a hard wall treatment based on the 4 x 4…
The applicability of the density functional based tight binding (DFTB) method to the description of hydrogen bond dynamics and infrared spectroscopy is addressed for the exemplary protic ionic liquid triethylammonium nitrate. Potential…
We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomic and…
Quantum entanglement has been identified as a crucial concept underlying many intriguing phenomena in condensed matter systems, such as topological phases or many-body localization. Recently, instead of considering mere quantifiers of…
Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to…
We study the chemical nature of the bonding of an oxide layer to the parent metal. In order to disentangle chemical effects from strain/misfit, Ti(10$\bar{1}$0)/TiO$_{2}$(100) interface has been chosen. We use the density functional…