Related papers: A Practical Framework for Simulating Time-Resolved…
Discrete Element Methods (DEM), i.e.~the simulation of many rigid particles, suffer from very stiff differential equations plus multiscale challenges in space and time. The particles move smoothly through space until they interact almost…
In research activities regarding Magnetic Resonance Imaging in medicine, simulation tools with a universal approach are rare. Usually, simulators are developed and used which tend to be restricted to a particular, small range of…
We used methods of Bayesian statistical inference and the principle of maximum entropy to analytically continue imaginary-time Green's function generated in quantum Monte Carlo simulations to obtain the real-time Green's functions. For test…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
A method is presented that, when used in conjunction with single molecule experimental techniques, allows for the extraction of rates and mechanical properties of a biomolecule undergoing transitions between mechanically distinct states.…
We develop a non-perturbative functional framework for computing real-time correlation functions in strongly correlated systems. The framework is based on the spectral representation of correlation functions and dimensional regularisation.…
A challenge in modeling time-dependent strong-field processes such as high-harmonic generation for many-body systems, is how to effectively represent the electronic continuum. We apply Rothe's method to the time-dependent Hartree-Fock…
Causality implies that by measuring an absorption spectrum, the time-dependent linear response function can be retrieved. Recent experiments suggest a link between the shape of spectral lines observed in absorption spectroscopy with the…
X-ray Thomson scattering (XRTS) has emerged as a valuable diagnostic for matter under extreme conditions, as it captures the intricate many-body physics of the probed sample. Recent advances, such as the model-free temperature diagnostic of…
Nonequilibrium pump-probe time domain spectroscopies can become an important tool to disentangle degrees of freedom whose coupling leads to broad structures in the frequency domain. Here, using the time-resolved solution of a model…
We present a method to compute the many-body real-time Green's function using an adaptive variational quantum dynamics simulation approach. The real-time Green's function involves the time evolution of a quantum state with one additional…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
Efficiently modeling spatio-temporal (ST) physical processes and observations presents a challenging problem for the deep learning community. Many recent studies have concentrated on meticulously reconciling various advantages, leading to…
Many-body approaches to open quantum systems have recently become powerful tools for investigating the detailed role of dissipative environments in diverse non-equilibrium molecular and condensed matter processes. Here, we report the…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
Time Resolved Correlation (TRC) is a recently introduced light scattering technique that allows to detect and quantify dynamic heterogeneities. The technique is based on the analysis of the temporal evolution of the speckle pattern…
Time-delay dynamical systems inherently embody infinite-dimensional dynamics, thereby amplifying their complexity. This aspect is especially notable in nonlinear dynamical systems, which frequently defy analytical solutions and necessitate…
We present an ``equation-free'' multiscale approach to the simulation of unsteady diffusion in a random medium. The diffusivity of the medium is modeled as a random field with short correlation length, and the governing equations are cast…
A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is…