Related papers: Linear and Angular Momentum Conservation in Surfac…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
We develop a multi-state generalisation of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the original MASH method to be able to treat…
We consider an implementation of the adiabatic spin dynamics approach in a tight-binding description of the electronic structure. The adiabatic approximation for spin-degrees of freedom assumes that the faster electronic degrees of freedom…
We study the edges of fractional quantum spin Hall insulators (FQSH) with half-integer spin Hall conductance. These states can be viewed as symmetric combinations of a spin-up and spin-down half-integer fractional quantum Hall state (FQH)…
This paper studies the nonlinear evolution of magnetic field turbulence in proximity of steady ideal MHD configurations characterized by a small electric current, a small plasma flow, and approximate flux surfaces, a physical setting that…
Doubly dipolar molecules exhibit complex internal spin-dynamics when electric and magnetic fields are both applied. Near magnetic trap minima, these spin-dynamics lead to enhancements in Majorana spin-flip transitions by many orders of…
We develop a phase-space electronic structure theory of molecules in magnetic fields. For a system of electrons in a magnetic field with vector potential $\bf{A}(\hat{\bf{r}})$, the usual Born-Oppenheimer Hamiltonian is the sum of the…
A two dimensional hopping system with Rashba spin-orbit interaction is considered. Our main interest is concerned with the evolution of the spin degree of freedom of the electrons. We derive the rate equations governing the evolution of the…
Modern electronic structure theory is built around the Born-Oppenheimer approximation and the construction of an electronic Hamiltonian H_{el}(X) that depends on the nuclear position X (and not the nuclear momentum P). In this article,…
Highly spin selective transport of electrons through a helically shaped electrostatic potential is demonstrated in the frame of a minimal model approach. The effect is significant even in the case of weak spin-orbit coupling. Two main…
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to standard fewest-switches surface hopping, this…
In nonrelativistic quantum mechanics, the total (i.e. orbital plus spin) angular momentum of a charged particle with spin that moves in a Coulomb plus spin-orbit-coupling potential is conserved. In a classical nonrelativistic treatment of…
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…
Using an ensemble of atoms in an optical cavity, we engineer a family of nonlocal Heisenberg Hamiltonians with continuously tunable anisotropy of the spin-spin couplings. We thus gain access to a rich phase diagram, including a…
We revisit a recent proposal to model nonadiabatic problems with a complex-valued Hamiltonian through a phase-space surface hopping (PSSH) algorithm employing a pseudo-diabatic basis. Here, we show that such a pseudo-diabatic PSSH (PD-PSSH)…
We develop a non-perturbative numerical method to study tunneling of a single electron through an Aharonov-Bohm ring where several strongly interacting electrons are bound. Inelastic processes and spin-flip scattering are taken into…
A method is presented that can find the global minimum of very complex condensed matter systems. It is based on the simple principle of exploring the configurational space as fast as possible and of avoiding revisiting known parts of this…
We show that standard Ehrenfest dynamics does not conserve linear and angular momentum when using a basis of truncated adiabatic states. However, we also show that previously proposed effective Ehrenfest equations of…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
Surface hopping has seen great success in describing molecular phenomena where electronic excitations tend to be localized, but its application to materials with band-like electronic properties has remained limited. Here, we derive a…