Related papers: Multi-State Trajectory Approach to Non-Adiabatic D…
Spatial multiscale methods have established themselves as useful tools for extending the length scales accessible by conventional statics (i.e., zero temperature molecular dynamics). Recently, extensions of these methods, such as the…
Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…
An adiabatic state preparation technique, called the adiabatic spiral, is proposed for the Heisenberg model. This technique is suitable for implementation on a number of quantum simulation platforms such as Rydberg atoms, trapped ions, or…
With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced-density matrix (one-matrix). The eigenvalues of the one-matrix, which represent the…
Multimorbidity in older adults is common, heterogeneous, and highly dynamic, and it is strongly associated with disability and increased healthcare utilization. However, existing approaches to studying multimorbidity trajectories are…
We explore protocols for three-state adiabatic passage where the tunnel matrix elements are varied digitally, rather than smoothly as is the case with conventional adiabatic passage. In particular, we focus on the STIRAP and related…
Particle Marginal Metropolis-Hastings (PMMH) is a general approach to Bayesian inference when the likelihood is intractable, but can be estimated unbiasedly. Our article develops an efficient PMMH method that scales up better to higher…
Coherent control of complex quantum systems is a fundamental requirement in quantum information processing and engineering. Recently developed notion of shortcut to adiabaticity (STA) has spawned intriguing prospects. So far, the most…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
This paper concerns quantum heuristics able to extend the domain of quantum computing, defining a promising way in the large number of well-known classical algorithms. Quantum approximate heuristics take advantage of alternation between a…
A STIRAP-based unitary decelerating (accelerating) process consists of a train of the standard three-state STIRAP pulse sequences which may act as the basic unitary decelerating (accelerating) sequences. The present work is focused on…
A prominent tool to study the dynamics of open quantum systems is the reduced density matrix. Yet, approaching open quantum systems by means of state vectors has well known computational advantages. In this respect, the physical meaning of…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…
We generalise the celebrated semiclassical wavepacket approach from the adiabatic to the non-adiabatic regime. A unified description covering both of these regimes is particularly desired for systems with spatially varying band structures…
An approach to the quantum-classical mechanics of phase space dependent operators, which has been proposed recently, is remodeled as a formalism for wave fields. Such wave fields obey a system of coupled non-linear equations that can be…
We present a new method that enables the identification and analysis of both transition and metastable conformational states from atomistic or coarse-grained molecular dynamics (MD) trajectories. Our algorithm is presented and studied by…
An adiabatic approach is developed for the problem of boundary friction between two atomically smooth and incommensurate solid surfaces, separated by a monolayer of lubricant atoms. This method permits to consider very slow macroscopic…
Markov state models (MSMs) have become a popular approach for investigating the conformational dynamics of proteins and other biomolecules. MSMs are typically built from numerous molecular dynamics simulations by dividing the sampled…
Electromagnetic transient (EMT) simulation is a crucial tool for power system dynamic analysis because of its detailed component modeling and high simulation accuracy. However, it suffers from computational burdens for large power grids…