Related papers: Nonadiabatic ab initio molecular dynamics includin…
A three-level atom in a $\Lambda$ configuration trapped in an optical cavity forms a basic unit in a number of proposed protocols for quantum information processing. Through control with an appropriate laser, this system allows for…
Nonadiabatic effects are ubiquitous in physics, chemistry and biology. They are strongly amplified by conical intersections (CIs) which are degeneracies between electronic states of triatomic or larger molecules. A few years ago it has been…
Strong coupling of molecules to the vacuum field of micro cavities can modify the potential energy surfaces opening new photophysical and photochemical reaction pathways. While the influence of laser fields is usually described in terms of…
We explore possible superconducting states in $t_{2g}$ multi-orbital correlated electron systems with strong spin-orbit coupling (SOC). In order to study such systems in a controlled manner, we employ large-scale dynamical mean-field theory…
We extend the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), a semiclassical method for computing real-time correlation functions, to electronically nonadiabatic systems using the Meyer-Miller-Stock-Thoss (MMST) Hamiltonian…
We present explicit form of non-adiabatic coupling (NAC) elements of nuclear Schroedinger equation (SE) for a coupled tri-state electronic manifold in terms of mixing angles of real electronic basis functions. If the adiabatic-diabatic…
We use an optical centrifuge to align asymmetric top $\mathrm{SO_2}$ molecules by adiabatically spinning their most polarizable O-O axis. The effective centrifugal potential in the rotating frame confines sulfur atoms to the plane of the…
We report on the non-adiabatic offset of the initial electron momentum distribution in the plane of polarization upon single ionization of argon by strong field tunneling and show how to experimentally control the degree of…
The chirped-pulse interaction in the adiabatic coupling regime induces cyclic permutations of the energy states of a three-level system in the $V$-type configuration, which process is known as the three-level chirped rapid adiabatic…
Dynamics of neutral atoms in nonuniform magnetic fields, typical of quadrupole magnetic traps, is considered by applying an accurate method for solving nonlinear systems of differential equations. This method is more general than the…
Spin-orbit coupling (SOC), the intrinsic interaction between a particle spin and its motion, is responsible for various important phenomena, ranging from atomic fine structure to topological condensed matter physics. The recent experimental…
We explore nonadiabatic quantum phase transitions in an Ising spin chain with a linearly time-dependent transverse field and two different spins per unit cell. Such a spin system passes through critical points with gapless excitations,…
The physics of critical phenomena in a many-body system far from thermal equilibrium is an interesting and important issue to be addressed both experimentally and theoretically. The trapped cold atoms have been actively used as a clean and…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
The influence of excited-state absorption (ESA) and two-exciton processes on a coherent population transfer with intense ultrashort chirped pulses in molecular systems in solution has been studied. An unified treatment of adiabatic rapid…
The electronic structure of the ICl+ molecular ion is investigated by using high-level multireference configuration interaction (MRCI) method. To improve computational accuracy, Davidson corrections, spin-orbit coupling (SOC), and…
Excited state proton transfer is an ubiquitous phenomenon in biology and chemistry, spanning from the ultrafast reactions of photo-bases and acids to light-driven, enzymatic catalysis and photosynthesis. However, the simulation of such…
We simulate the nonadiabatic dynamics of photo-induced isomerization and dissociation in ethylene using ab initio classical trajectories in an extended phase space of nuclear and electronic variables. This is achieved by employing the…
Coherent control of chaotic molecular systems, using laser-assisted alignment of sulphur dioxide (SO$_2$) molecules in the presence of a static electric field as an example, is considered. Conditions for which the classical version of this…
The crossover from nonadiabatic to adiabatic electron transfer has been theoretically studied under a spin-boson model (dissipative two-state system) description. We present numerically exact data for the thermal transfer rate and the…