Related papers: Linear and Angular Momentum Conservation in Surfac…
Accurate simulation the many-electronic nonadiabatic dynamics process at metal surfaces remains as a significant task. In this work, we present an orbital surface hopping (OSH) algorithm rigorously derived from the orbital quantum classical…
Understanding possible mechanisms, which can lead to suppression of helical edge transport in Quantum Spin Hall (QSH) systems, attracted huge attention right after the first experiments revealing the fragility of the ballistic conductance.…
We develop a complete relativistic theory to describe the dynamics of electronic angular momentum including both spin (S) and orbital (L) contributions in magnetic systems. We start with the relativistic Dirac-Kohn-Sham Hamiltonian under…
Fewest-switches surface hopping (FSSH) has emerged as one of the leading methods for modeling the quantum dynamics of molecular systems. While its original formulation was limited to adiabatic populations, the growing interest in the…
Electrons bound to the surface of liquid helium are an emerging quantum computing platform, offering the potential for highly mobile spin qubits that can be manipulated using CMOS-fabricated devices. Here, as a step toward realizing this…
We show empirically that a phase-space non-Born-Oppenheimer electronic Hamiltonian approach to quantum chemistry (where the electronic Hamiltonian is parameterized by both nuclear position and momentum, (H(R,P)) is both a practical and…
A theoretical justification of the empirical surface hopping method for the laser-driven molecular dynamics is given utilizing the formalism of the exact factorization of the molecular wavefunction [Abedi et al., PRL $\textbf{105}$, 123002…
We present a phase-space electronic Hamiltonian $\hat{H}_{PS}$ (parameterized by both nuclear position $\mathbf{X}$ and momentum $\mathbf{P}$) that boosts each electron into the moving frame of the nuclei that are closest in real space --…
Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It is capable of modelling the…
Ring Polymer Surface-Hopping (RPSH) has been recently introduced as a well-tailored method for incorporating nuclear quantum effects (NQEs), such as zero-point energy and tunneling, into non-adiabatic molecular dynamics simulations. The…
In this work, we describe various improved implementations of the mapping approach to surface hopping (MASH) for simulating nonadiabatic dynamics. These include time-reversible and piecewise-continuous integrators, which is only formally…
Hybrid quantum systems exhibiting coupled optical, spin, and mechanical degrees of freedom can serve as a platform for sensing, or as a bus to mediate interactions between qubits with disparate energy scales. These systems are also creating…
Non-interacting spinless electrons in one-dimensional quasicrystals, described by the Aubry-Andr\'{e}-Harper (AAH) Hamiltonian with nearest neighbour hopping, undergoes metal to insulator transition (MIT) at a critical strength of the…
Fewest-switches surface hopping is studied in the context of quantum-classical Liouville dynamics. Both approaches are mixed quantum-classical theories that provide a way to describe and simulate the nonadiabatic quantum dynamics of…
We introduce the concept of \emph{orbital altermagnetism}, a symmetry-protected magnetic order of pure orbital degrees of freedom. It is characterized with ordered anti-parallel orbital magnetic moments in real space but momentum-dependent…
We derive the kinetic equations for the hopping transport that take into account electron spin and the possibility of double occupation. In the Ohmic regime the equations are reduced to the generalized Miller-Abrahams resistor network. We…
Fewest-switches surface hopping (FSSH) is the most popular method for simulating photochemical processes of molecular systems. Recently, we have constructed long short-term memory (LSTM) networks as a propagator for electronic subsystems in…
In this work, we employ trajectory-based simulations to predict the electronic coherences created by nonadiabatic dynamics near conical intersections. The mapping approach to surface hopping (MASH) is compared with standard fewest-switches…
We re-express the Rashba and Dresselhaus interactions as non-Abelian spin-orbit gauges and provide a new perspective in understanding the persistent spin helix [Phys. Rev. Lett. 97, 236601 (2006)]. A spin-orbit interacting system can be…
Surface hopping algorithms, as an important class of quantum dynamics simulation algorithms for non-adiabatic dynamics, are typically performed in the adiabatic representation, which can break down in the presence of ill-defined adiabatic…