Related papers: Ehrenfest dynamics accelerated with SPEED
Excited state proton transfer is an ubiquitous phenomenon in biology and chemistry, spanning from the ultrafast reactions of photo-bases and acids to light-driven, enzymatic catalysis and photosynthesis. However, the simulation of such…
Metabolic cybergenetics is a promising concept that interfaces gene expression and cellular metabolism with computers for real-time dynamic metabolic control. The focus is on control at the transcriptional level, serving as a means to…
We consider a coupled system of Schr\"odinger equations, arising in quantum mechanics via the so-called time-dependent self-consistent field method. Using Wigner transformation techniques we study the corresponding classical limit dynamics…
Photon subtraction and addition are essential non-Gaussian processes in quantum optics, where conventional methods using linear optics and number-resolving detection often suffer from low success probability. Here, we introduce the concept…
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…
We consider the pricing of energy spread options for spot prices following an exponential Ornstein-Uhlenbeck process driven by a sum of independent multivariate variance gamma processes, which gives rise to mean-reverting, infinite activity…
We study a discrete denoising diffusion framework that integrates a sample-efficient estimator of single-site conditionals with round-robin noising and denoising dynamics for generative modeling over discrete state spaces. Rather than…
This work identifies geometric effects on dynamics due to nonadiabatic couplings in Born Oppenheimer systems and provides a systematic method for deriving corrections to mixed quantum-classical methods. Specifically, an exact path integral…
Distributionally robust optimization (DRO)-based robust adaptive beamforming (RAB) enables enhanced robustness against model uncertainties, such as steering vector mismatches and interference-plus-noise covariance matrix estimation errors.…
Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…
While fluids near a solid surface are at the core of applications in energy storage/conversion, electrochemistry/electrowetting and adsorption/catalysis, their nanoscale behavior remains only partially deciphered. Beyond conventional…
Hybrid particle-field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. Here, we introduce a…
A novel model of intermittency is presented in which the dynamics of the rates of energy transfer between successive steps in the energy cascade is described by a hierarchy of stochastic differential equations. The probability distribution…
We present a new ray bending approach, referred to as the Eigenray method, for solving two-point boundary-value kinematic and dynamic ray tracing problems in 3D smooth heterogeneous general anisotropic elastic media. The proposed Eigenray…
Nuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are completely neglected in all current mixed quantum-classical methods…
We propose an efficient and general strategy of metadynamics (MetaD) for investigating interstitial diffusion in a crystal by exploiting crystallographic symmetry. Assuming complete ignorance of the diffusion phenomenon of interest, the…
Light-induced chemical processes are ubiquitous in nature and have widespread technological applications. For example, photoisomerization can allow a drug with a photo-switchable scaffold such as azobenzene to be activated with light. In…
Recently, the Hilbert-Schmidt speed, as a special class of quantum statistical speed, has been reported to improve the interferometric phase in single-parameter quantum estimation. Here, we test this concept in the multiparameter scenario…
The length and time scales of atomistic simulations are limited by the computational cost of the methods used to predict material properties. In recent years there has been great progress in the use of machine learning algorithms to develop…
We propose a method for slowing particles by laser fields that potentially has the ability to generate large forces without the associated momentum diffusion that results from the random directions of spontaneously scattered photons. In…