Related papers: Ultrafast Molecular Frame Quantum Tomography
Neural network-based molecular dynamics (NNMD) simulations incorporating long-range electrostatic interactions have significantly extended the applicability to heterogeneous and ionic systems, enabling effective modeling critical physical…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…
Neutral atoms have emerged as a promising technology for implementing quantum computers due to their scalability and long coherence times. However, the execution frequency of neutral atom quantum computers is constrained by image processing…
Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next generation technologies. A deeper understanding of carrier dynamics in molecular junctions is…
Observing the motion of the nuclear wavepackets during a molecular reaction, in both space and time, is crucial for understanding and controlling the outcome of photoinduced chemical reactions. We have imaged the motion of a vibrational…
Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…
The effective control of atomic coherence with cold atoms has made atom interferometry an essential tool for quantum sensors and precision measurements. The performance of these interferometers is closely related to the operation of large…
We present a new approach to carry out non-adiabatic molecular dynamics to study the carrier mobility in an organic monolayer. This approach allows the calculation of a 4802 atom system for 825 fs in about three hours using 51,744 computer…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
A theory of electronic friction is developed using the exact factorization of the electron-nuclear wavefunction. No assumption is made regarding the electronic bath, which can be made of independent or interacting electrons, and the nuclei…
The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic…
The feature vector mapping used to represent chemical systems is a key factor governing the superior data-efficiency of kernel based quantum machine learning (QML) models applicable throughout chemical compound space. Unfortunately, the…
In molecular systems, the ultrafast motion of electrons initiates the process of chemical change. Tracking this electronic motion across molecules requires coupling attosecond time resolution to atomic-scale spatial sensitivity. In this…
Electric charge detection by atomic force microscopy (AFM) with single- electron resolution (e-EFM) is a promising way to investigate the electronic level structure of individual quantum dots (QD). The oscillating AFM tip modulates the…
Interfaces between molecules and 2D materials exhibit energy-driven functionalities, wherein charge transfer directs molecular motion. Unlike equilibrium systems, where molecular assemblies settle into static configurations, continuous…
In the continuous-wave Detection and Ranging technology, simultaneous and accurate range and velocity measurements of an unknown target are typically achieved using a frequency-modulated continuous wave (FMCW) with a heterodyne receiver.…
We present a multi-timescale Quantum Averaging Theory (QAT), a unitarity-preserving generalized Floquet framework for analytically modeling periodically and almost-periodically driven quantum systems across multiple timescales. By…
Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to…