Related papers: Nonadiabatic Wave-Packet Dynamics: Nonadiabatic Me…
We reveal a fundamental geometric structure of momentum space arising from the nonadiabatic evolution of Bloch electrons. By extending semiclassical wave packet theory to incorporate nonadiabatic effects, we introduce a momentum-space…
Motivated by a recent proposal on the possibility of observing a monopole in the band structure, and by an increasing interest on the role of Berry phase in spintronics, we studied the adiabatic motion of a wave packet of Bloch functions,…
The time evolution of wavepackets in crystals in the presence of a homogeneous electric field is formulated in k-space in a numerically tractable form. The dynamics is governed by separate equations for the motion of the waveform in k-space…
We generalise the celebrated semiclassical wavepacket approach from the adiabatic to the non-adiabatic regime. A unified description covering both of these regimes is particularly desired for systems with spatially varying band structures…
We consider the nonadiabatic energy fluctuations of a many-body system in a time-dependent harmonic trap. In the presence of scale-invariance, the dynamics becomes self-similar and the nondiabatic energy fluctuations can be found in terms…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
We investigate transport phenomena and dynamical effects in flat bands where the band dispersion plays no role. We show that wavepackets in geometrically non-trivial flat bands can display dynamics when inhomogeneous electric fields are…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
The equations of motion for the position and gauge invariant crystal momentum are considered for multiband wave packets of Bloch electrons. For a localized packet in a subset of bands well-separated from the rest of the band structure of…
The nonadiabatic quantum kinetic equations and Dirac-Heisenberg-Wigner formalism for Schwinger pair production in a spatially uniform and time-varying electric field with multiple components are derived and proven to be equivalent. The…
We consider a model of an electron in a crystal moving under the influence of an external electric field: Schr\"{o}dinger's equation with a potential which is the sum of a periodic function and a general smooth function. We identify two…
Periodic driving can create topological phases of matter absent in static systems. In terms of the displacement of the position expectation value of a time-evolving wavepacket in a closed system, a type of adiabatic dynamics in periodically…
Geometric analogs of Bloch oscillations studied so far have relied on Berry curvature. We show that a weakly inhomogeneous electric field adds a distinct quantum-metric term to semiclassical wavepacket dynamics, generating an oscillatory…
We study the dynamics of electrons in crystalline solids in the presence of inhomogeneous external electric and magnetic fields. We present a manifestly gauge-invariant operator-based approach without relying on a semiclassical wavepacket…
We present a unified theory for wave-packet dynamics of electrons in crystals subject to perturbations varying slowly in space and time. We derive the wave-packet energy up to the first order gradient correction and obtain all kinds of…
We study numerically the dynamics of a one-electron wave packet in a two-dimensional random lattice with long-range correlated diagonal disorder in the presence of a uniform electric field. The time-dependent Schr\"{o}dinger equation is…
We study the dynamics of one electron wave packet in a chain with a non-adiabatic electron-phonon interaction. The electron-phonon coupling is taken into account in the time-dependent Schr\"odinger equation by a delayed cubic nonlinearity.…
Nonadiabatic corrections in molecules composed of a few atoms are considered. It is demonstrated that a systematic perturbative expansion around the adiabatic solution is possible, with the expansion parameter being the electron-nucleus…
Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required.…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…