Related papers: Simulating vibronic spectra via Matsubara dynamics…
The primary steps of photosynthesis rely on the generation, transport, and trapping of excitons in pigment-protein complexes (PPCs). Generically, PPCs possess highly structured vibrational spectra, combining many discrete intra-pigment…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
A semiempirical parametric method is proposed for modeling three-dimensional (time-resolved) vibronic spectra of polyatomic molecules. The method is based on the use of the fragment approach in the formation of molecular models for excited…
By exploiting the analyticity and boundary value properties of the thermal Green functions that result from the KMS condition in both time and energy complex variables, we treat the general (non-perturbative) problem of recovering the…
Fault diagnosis of rotating machinery plays a important role for the safety and stability of modern industrial systems. However, there is a distribution discrepancy between training data and data of real-world operation scenarios, which…
Probing vibronic coherence in molecules has been a central topic in ultrafast science, as it is an essential prerequisite to monitoring electronic motion. While experiments have demonstrated that attosecond transient absorption spectroscopy…
Lattice Monte Carlo calculations of interacting systems on non-bipartite lattices exhibit an oscillatory imaginary phase known as the phase or sign problem, even at zero chemical potential. One method to alleviate the sign problem is to…
Synchronized brain rhythms, associated with diverse cognitive functions, have been observed in electrical recordings of brain activity. Neural synchronization may be well described by using the population-averaged global potential $V_G$ in…
The possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods are inefficient, is demonstrated by using the method of computer…
In this paper, we consider the harmonic extension problem, which is widely used in many applications of machine learning. We find that the transitional method of graph Laplacian fails to produce a good approximation of the classical…
We present a novel simulation prescription for thermal quantum fields on a lattice that operates directly in imaginary frequency space. By distinguishing initial conditions from quantum dynamics it provides access to correlation functions…
Direct simulation of biomolecular dynamics in thermal equilibrium is challenging due to the metastable nature of conformation dynamics and the computational cost of molecular dynamics. Biased or enhanced sampling methods may improve the…
Molecular vibroic spectroscopy, where the transitions involve non-trivial Bosonic correlation due to the Duschinsky Rotation, is strongly believed to be in a similar complexity class as Boson Sampling. At finite temperature, the problem is…
Analytic continuation is a critical step in quantum many-body computations, connecting imaginary-time or Matsubara Green's functions with real-frequency spectral functions, which can be directly compared to experimental results. However,…
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynamics methods. Here, we explore the applicability and…
Multidimensional spectroscopy unveils the interplay of nuclear and electronic dynamics, which characterizes the ultrafast dynamics of various molecular and solid-state systems. In a class of models widely used for the simulation of such…
Two difficulties associated with the computations of thermal vibrational correlation functions are discussed. The first one is the lack of a well-behaved expression that is valid at both high-temperature and $T \to 0$ K limits.…
In Patil et. al 2024a, we developed a multitaper power spectrum estimation method, mtNUFFT, for analyzing time-series with quasi-regular spacing, and showed that it not only improves upon the statistical issues of the Lomb-Scargle…
Ab initio calculations play an essential role in our fundamental understanding of quantum many-body systems across many subfields, from strongly correlated fermions to quantum chemistry and from atomic and molecular systems to nuclear…
In four-dimensional scanning transmission electron microscopy (4D STEM) a focused beam is scanned over a specimen and a diffraction pattern is recorded at each position using a pixelated detector. During the experiment, it must be ensured…