Related papers: A Reciprocal-Space Formulation of Surface Hopping
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…
We show how the weakly trapped Harper-Hofstadter model can be mapped onto a Harper-Hofstadter model in momentum space. In this momentum-space model, the band dispersion plays the role of the periodic potential, the Berry curvature plays the…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
A recursive extension of the hybrid tetrahedron method for Brillouin-zone integration is proposed, allowing iterative tetrahedron refinement and significantly reducing the error from the linear tetrahedron method. The Brillouin-zone…
Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal…
The properties of space-time modulated media operating in the sub-sonic regime are discussed based on rigorous Bloch-Floquet theory. A geometrical description in the frequency-wavenumber plane is developed to provide insight into the…
The Brownian motion of a test particle interacting with a quantum scalar field in the presence of a perfectly reflecting boundary is studied in (1 + 1)-dimensional flat spacetime. Particularly, the expressions for dispersions in velocity…
For a system without spin-orbit coupling, the (i) nuclear plus electronic linear momentum and (ii) nuclear plus orbital electronic angular momentum are good quantum numbers. Thus, when a molecular system undergoes a nonadiabatic transition,…
In the recent article Phys. Rev. D 100, no. 4, 043533 (2019) a compact phase space generalization of the flat de Sitter cosmology has been proposed. The main advantages of the compactification is that physical quantities are bounded, and…
A general multi-orbital Hubbard model, which includes on-site inter-orbital electron hoppings, is introduced and studied. It is shown that the on-site inter-orbital single electron hopping is one of the most basic interactions. Two electron…
Previously reported formulation for electrons on curved periodic surfaces is used to analyze the band structure of an electron bound on the gyroid surface (the only triply-periodic minimal surface that has screw axes). We find that an…
Trajectory surface hopping (TSH) is one of the most widely used quantum-classical algorithms for nonadiabatic molecular dynamics. Despite its empirical effectiveness and popularity, a rigorous derivation of TSH as the classical limit of a…
Coarse-grained (CG) conformational surface hopping (SH) adapts the concept of multisurface dynamics, initially developed to describe electronic transitions in chemical reactions, to accurately describe classical molecular dynamics at a…
Recently, two-dimensional band insulators with a topologically nontrivial (almost) flat band has been studied extensively, which can realize integer and fractional quantum Hall effect in a system without an orbital magnetic field. Realizing…
Noncentrosymmetric superconductors can support flat bands of zero-energy surface states in part of their surface Brillouin zone. This requires that they obey time-reversal symmetry and have a sufficiently strong triplet-to-singlet-pairing…
We describe a novel fluctuating-surface current formulation of radiative heat transfer between bodies of arbitrary shape that exploits efficient and sophisticated techniques from the surface-integral-equation formulation of classical…
In recent years, non-Hermitian phases in classical and quantum systems have garnered significant attention. In particular, their intriguing band geometry offers a platform for exploring unique topological states and unconventional quantum…
Brownian motion near soft surfaces is a situation widely encountered in nanoscale and biological physics. However, a complete theoretical description is lacking to date. Here, we theoretically investigate the dynamics of a two-dimensional…
A simple formula is derived for the maximum squeezing rate which occurs at the initial stages of the squeezing process: the rate only depends on the second partial derivatives of a classical Hamiltonian. Rules for optimum rotation of the…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…