Related papers: NATPS: Nonadiabatic Transition Path Sampling Using…
We set up a general density-operator approach to geometric steady-state pumping through slowly driven open quantum systems. This approach applies to strongly interacting systems that are weakly coupled to multiple reservoirs at high…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
Generative posterior sampling using diffusion models has emerged as a dominant paradigm for solving inverse problems in imaging, which usually consists of three main components: data consistency (DC) guidance, classifier-free guidance (CFG)…
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules…
We study dynamical phase transitions (DPT) in the driven and damped Dicke model, realizable for example by a driven atomic ensemble collectively coupled to a damped cavity mode. These DPTs are characterized by non-analyticities of certain…
Learning a Markov Decision Process (MDP) from a fixed batch of trajectories is a non-trivial task whose outcome's quality depends on both the amount and the diversity of the sampled regions of the state-action space. Yet, many MDPs are…
We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [J. Chem. Phys. 119, 5923 (2003)] to investigate the time domain nonadiabatic dynamics of this molecule on…
Quantum systems are typically subject to various environmental noise sources. Treating these environmental disturbances with a system-bath approach beyond weak coupling one must refer to numerical methods as, for example, the numerically…
Nonstationary spatial processes can often be represented as stationary processes on a warped spatial domain. Selecting an appropriate spatial warping function for a given application is often difficult and, as a result of this, warping…
We propose a concatenated approach for implementing transitionless quantum driving regardless of adiabatic conditions while being robustness with respect to all kinds of systematic errors induced by pulse duration, pulse amplitude,…
Diffusion Posterior Sampling (DPS) provides a principled Bayesian approach to inverse problems by sampling from $p(x_0 \mid y)$. While posterior sampling is valuable for capturing uncertainty and multi-modality, many classical and practical…
In this work, we study the dynamics of complex systems with time-dependent transition rates, focusing on $p$-adic analysis in modeling such systems. Starting from the master equation that governs the stochastic dynamics of a system with a…
In molecular dynamics (MD) simulations, accessing transition probabilities between states is crucial for understanding kinetic information, such as reaction paths and rates. However, standard MD simulations are hindered by the capacity to…
We develop the constrained adiabatic trajectory method (CATM) which allows one to solve the time-dependent Schr\"odinger equation constraining the dynamics to a single Floquet eigenstate, as if it were adiabatic. This constrained Floquet…
Diffusion models deliver state-of-the-art generative performance across diverse modalities but remain computationally expensive due to their inherently iterative sampling process. Existing training-free acceleration methods typically…
Measurement-induced state disturbance is a major challenge in obtaining quantum statistics at multiple time points. We propose a method to extract dynamic information from a quantum system at intermediate time points, namely snapshotting…
Stimulated Raman Adiabatic Passage, a very efficient technique for manipulating a quantum system based on the adiabatic theorem, is analyzed in the case where the manipulated physical system is interacting with a spin bath. Exploitation of…
We examine stochastic processes that are used to model nonequilibrium processes (e.g, pulling RNA or dragging colloids) and so deliberately violate detailed balance. We argue that by combining an information-theoretic measure of…
Excited-state nonadiabatic simulations with quantum mechanics/molecular mechanics (QM/MM) are essential to understand photoinduced processes in explicit environments. However, the high computational cost of the underlying quantum chemical…
Transient absorption spectroscopy (TAS) is among the most common ultrafast photochemical experiments, but its interpretation remains challenging. In this work, we present an efficient and robust method for simulating TAS signals from first…