Related papers: Accurate Non-adiabatic Quantum Dynamics from Pseud…
Nonadiabatic ring-polymer molecular dynamics employs the mapping approach to describe nonadiabatic effects within the ring-polymer ansatz. In this paper, it is generalized to allow for the nuclear and electronic degrees of freedom to be…
Quantum computation by the adiabatic theorem requires a slowly varying Hamiltonian with respect to the spectral gap. We show that the Landau-Zener-St\"uckelberg oscillation phenomenon, that naturally occurs in quantum two level systems…
We propose a quantum Monte Carlo (QMC) algorithm for non-equilibrium dynamics in a system with a parameter varying as a function of time. The method is based on successive applications of an evolving Hamiltonian to an initial state and…
We compare two recently developed strategies, implemented in open source software packages, for computing linear optical spectra in condensed phase environments in the presence of nonadiabatic effects. Both approaches rely on computing…
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…
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
Advancing quantum sensing tools for investigating systems at atomic and nanoscales is crucial for the progress of quantum technologies. While numerous protocols employ quantum probes to extract information from stationary or weakly coupled…
Accurate characterization of the noise influencing a quantum system of interest has far-reaching implications across quantum science, ranging from microscopic modeling of decoherence dynamics to noise-optimized quantum control. While the…
We explain the concept of superadiabatic approximations and show how in the context of the Born- Oppenheimer approximation they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula,…
In highly nonlinear systems such as the ones commonly found in astrodynamics, Gaussian distributions generally evolve into non-Gaussian distributions. This paper introduces a method for effectively controlling non-Gaussian distributions in…
We introduce a quantum algorithm for simulating the time-dependent Dirac equation in 3+1 dimensions using discrete-time quantum walks. Thus far, promising quantum algorithms have been proposed to simulate quantum dynamics in…
A general quantum adiabatic theorem with and without the time-dependent orthogonalization is proven, which can be applied to understand the origin of activation energies in chemical reactions. Further proofs are also developed for the…
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…
Quantum walks function as essential means to implement quantum simulators, allowing one to study complex and often directly inaccessible quantum processes in controllable systems. In this contribution, the notion of a driven Gaussian…
Avoided crossings of level pairs with opposite slopes can form potential energy curves for the external degree of freedom of quantum particles. We investigate nonadiabatic decay of metastable states on such avoided crossings (MSACs) using…
We describe a numerical method which allows us to go beyond the classical approximation for the real-time dynamics of many-body systems by approximating the many-body Wigner function by the most general Gaussian function with time-dependent…
Precise qubit control in the presence of spatio-temporally correlated noise is pivotal for transitioning to fault-tolerant quantum computing. Generically, such noise can also have non-Gaussian statistics, which hampers existing…
The semiclassically scaled time-dependent multi-particle Schr\"odinger equation describes, inter alia, quantum dynamics of nuclei in a molecule. It poses the combined computational challenges of high oscillations and high dimensions. This…
We consider a toy model for the study of monitored dynamics in a many-body quantum systems. We study the stochastic Schrodinger equation resulting from the continuous monitoring with a rate $\Gamma$ of a random hermitian operator chosen at…
Gaussian wavepackets are a popular tool for semiclassical analyses of classically chaotic systems. We demonstrate that they are extremely powerful in the semiquantal analysis of such systems, too, where their dynamics can be recast in an…