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Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
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…
The dynamics of a quantum phase transition is inextricably woven with the formation of excitations, as a result of the critical slowing down in the neighborhood of the critical point. We design a transitionless quantum driving through a…
Physics arising from two-dimensional~(2D) Dirac cones has been a topic of great theoretical and experimental interest to studies of gapless topological phases and to simulations of relativistic systems. Such $2$D Dirac cones are often…
We study the many-body dynamics of stimulated Raman adiabatic passage in the presence of on-site interactions. In the classical mean-field limit, explored in Phys. Rev. Lett. {\bf 121}, 250405 (2018), interaction-induced chaos leads to the…
Diabatization of the molecular Hamiltonian is a standard approach to removing the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the…
It is well known that the dynamics of a quantum system is always non-adiabatic in passage through a quantum critical point and the defect density in the final state following a quench shows a power-law scaling with the rate of quenching.…
Geometric phases play a crucial role in diverse fields. In chemistry they appear when a reaction path encircles an intersection between adiabatic potential energy surfaces and the molecular wavefunction experiences quantum-mechanical…
The development of advanced quantum technologies and the quest for a deeper understanding of many-particle quantum mechanics requires control over the quantum state of interacting particles to a high degree of fidelity. However, the quickly…
It was recently shown that, for solving NP-complete problems, adiabatic paths always exist without finite-order perturbative crossings between local and global minima, which could lead to anticrossings with exponentially small energy gaps…
Superionic phase transitions have attracted extensive interest for decades due to their promising applications and rich underlying physics. In particular, complicated many-body effects and nonadiabatic dynamics are believed to play…
In this paper, the asymptotic behaviors of the transition probability for two-level avoided crossings are studied under the limit where two parameters (adiabatic parameter and energy gap parameter) tend to zero. This is a continuation of…
In these lecture notes, partly based on a course taught at the Karpacz Winter School in March 2014, we explore the close connections between non-adiabatic response of a system with respect to macroscopic parameters and the geometry of…
We develop and implement an exact conical intersection nonadiabatic wave packet dynamics method that combines the local diabatic representation, Strang splitting for the total molecular propagator, and discrete variable representation with…
Motivated by the physics of spin-orbital liquids, we study a model of interacting Dirac fermions on a bilayer honeycomb lattice at half filling, featuring an explicit global SO(3)$\times$U(1) symmetry. Using large-scale auxiliary-field…
Conical intersections between electronic potential energy surfaces are paradigmatic for the study of non-adiabatic processes in the excited states of large molecules. However, since the corresponding dynamics occurs on a femtosecond…
Adiabatic gauge potential is the origin of nonadiabatic transitions. In counterdiabatic driving, which is a method of shortcuts to adiabaticity, adiabatic gauge potential can be used to realize identical dynamics to adiabatic time evolution…
We theoretically investigate internal conversion processes of a photoexcited molecule in a condensed phase. The molecular system is described by two-dimensional adiabatic ground and excited potential energy surfaces (PESs) that are coupled…
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…
We calculate the time-dependent non-linear transport current through an interacting quantum dot in the single-electron tunneling regime (SET). We show that an additional dc current is generated by the electron-electron interaction by…