相关论文: Extracting molecular Hamiltonian structure from ti…
By complexifying a Hamiltonian system one obtains dynamics on a holomorphic symplectic manifold. To invert this construction we present a theory of real forms which not only recovers the original system but also yields different real…
The first-principles-based effective Hamiltonian scheme provides one of the most accurate modeling technique for large-scale structures, especially for ferroelectrics. However, the parameterization of the effective Hamiltonian is…
The dissociation spectrum of the hydrogen molecular ion by short intense pulses of infrared light is calculated. The time-dependent Schr\"odinger equation is discretized and integrated in position and momentum space. For few-cycle pulses…
Interacting spins in quantum magnet can cooperate and exhibit exotic states like the quantum spin liquid. To explore the materialization of such intriguing states, the determination of effective spin Hamiltonian of the quantum magnet is…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
Fluorescence lifetime imaging microscopy (FLIM) is a powerful technique in biomedical research that uses the fluorophore decay rate to provide additional contrast in fluorescence microscopy. However, at present, the calculation, analysis,…
A framework for identifying nonlinear port-Hamiltonian systems using input-state-output data is introduced. The framework utilizes neural networks' universal approximation capacity to effectively represent complex dynamics in a structured…
This paper proposes a probabilistic approach for the detection and the tracking of particles in fluorescent time-lapse imaging. In the presence of a very noised and poor-quality data, particles and trajectories can be characterized by an a…
We present a new method of extracting electron-boson spectral function $\alpha^2$F($\omega$) from infrared and photoemission data. This procedure is based on inverse theory and will be shown to be superior to previous techniques. Numerical…
Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or be…
The fact that we can build models from data, and therefore refine our models with more data from experiments, is usually given for granted in scientific inquiry. However, how much information can we extract, and how precise can we expect…
We present a gradient-based calibration algorithm to identify a port-Hamiltonian system from given time-domain input-output data. The gradient is computed with the help of sensitivities and the algorithm is tailored such that the structure…
We investigate the gravitational form factors of charmonium. Our method is based on a Hamiltonian formalism on the light front known as basis light-front quantization. The charmonium mass spectrum and light-front wave functions were…
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures,…
Modified Hamiltonians are used in the field of geometric numerical integration to show that symplectic schemes for Hamiltonian systems are accurate over long times. For nonlinear systems the series defining the modified Hamiltonian usually…
Investigation of cell structure is hardly imaginable without bright-field microscopy. Numerous modifications such as depth-wise scanning or videoenhancement make this method being state-of-the-art. This raises a question what maximal…
We study the possibility of deterministic protocols for extracting work from quantum systems. Focusing on the two-point measurement work extraction scenario, we prove that, with enough copies of the system, such zero-fluctuation protocols…
In previous works [physics/0204035, physics/0404052, physics/0509126] a procedure was described for dividing the $3 \times N$-dimensional conformational space of a molecular system into a number of discrete cells, this partition allowed the…
This paper derives master equations for an atomic two-level system for a large set of unitarily equivalent Hamiltonians without employing the rotating wave and certain Markovian approximations. Each Hamiltonian refers to physically…