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Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…

We present a framework for simulating relaxation dynamics through a conical intersection of an open quantum system that combines methods to approximate the motion of degrees of freedom with disparate time and energy scales. In the vicinity…

Nonlinear modal decoupling (NMD) was recently proposed to nonlinearly transform a multi-oscillator system into a number of decoupled oscillators which together behave the same as the original system in an extended neighborhood of the…

With the continued scaling of microelectronic devices along with the growing demand of high-speed wireless telecommunications technologies, there is increasing need for high-frequency device modeling techniques that accurately capture the…

Recently, the technique of counterdiabatic driving, which provides an effective strategy for accelerating adiabatic quantum evolution, has been widely applied in the preparation of many-body quantum states. In this work, we propose a…

Evidences of vortical effects have been recently found by experiments in heavy ion collisions, instigating new insights into the phase diagram of quantum chromodynamics (QCD). Considering the effect of rotations, lattice QCD data shows that…

We develop a semi-classical method to simulate the motion of atoms in a dissipative optical lattice. Our method treats the internal states of the atom quantum mechanically, including all nonadiabatic couplings, while position and momentum…

Counterdiabatic (CD) driving enables efficient quantum state preparation, but it requires implementing highly nonlocal adiabatic gauge potentials (AGP) that are impractical to compute and realize in large many-body systems. We introduce a…

We investigate a simple and robust scheme for choosing the phases of adiabatic electronic states smoothly (as a function of geometry) so as to maximize the performance of ab initio non-adiabatic dynamics methods. Our approach is based upon…

We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an…

Taking advantage of phase-transition and reconfigurable metamaterials, dynamic control of nanoscale thermal modulation can be achieved through the near-field radiative thermal rectification devices. In this work, an active-tuning near-field…

The lifetime of non-equilibrium electrons and holes in semiconductors is crucial for solar cell and optoelectronic applications. Non-adiabatic molecular dynamics (NAMD) simulations based on time-dependent density functional theory (TDDFT)…

Non-adiabatic dynamics at molecule-metal interfaces govern diverse and technologically important phenomena, from heterogeneous catalysis to dye-sensitized solar energy conversion and charge transport across molecular junctions. Realistic…

Fast nonadiabatic control protocols known as shortcuts to adiabaticity have found a plethora of applications, but their use has been severely limited to speeding up the dynamics of isolated quantum systems. We introduce shortcuts for open…

The coupled cluster iteration scheme is analysed as a multivariate discrete-time map using nonlinear dynamics and synergetics. The nonlinearly coupled set of equations to determine the cluster amplitudes are driven by a fraction of the…

We introduce high-order dynamical decoupling strategies for open system adiabatic quantum computation. Our numerical results demonstrate that a judicious choice of high-order dynamical decoupling method, in conjunction with an encoding…

The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions…

Accurate and efficient wave-optics simulation of partially coherent light transport systems is critical for the design of advanced optical systems, ranging from computational lithography to diffraction-limited storage rings (DLSR). However,…

Adiabatic techniques are well known tools in multi-level electron systems to transfer population between different states with high fidelity. Recently it has been realised that these ideas can also be used in ultra-cold atom systems to…

We present a rare event sampling scheme applicable to coupled electronic excited states. In particular, we extend the forward flux sampling (FFS) method for rare event sampling to a nonadiabatic version (NAFFS) that uses the trajectory…