相关论文: An efficient method for computing the Thouless-Val…

We propose a non-perturbative numerical approach to calculate the spectrum of a many-body Hamiltonian with time and momentum resolution by exactly recreating a scattering event using the time-dependent Schr\"odinger equation. Akin an actual…

Recently, it has been shown (Gavrilov et al., Nonlinear Dyn, 112, 2024) that in a linear solid discrete-continuous system with several slowly time-varying parameters, the amplitude of a strongly localized mode (a trapped wave) can be…

An exact invariant is derived for $n$-degree-of-freedom Hamiltonian systems with general time-dependent potentials. The invariant is worked out in two equivalent ways. In the first approach, we define a special {\it Ansatz\/} for the…

We consider a charged particle driven by a time-dependent flux threading a quantum ring. The dynamics of the charged particle is investigated using classical treatment, Fourier expansion technique, time-evolution method, and…

The finite amplitude method is a feasible and efficient method for the linear response calculation based on the time-dependent density functional theory. It was originally proposed as a method to calculate the strength functions. Recently,…

First principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, specially for heavy elements and/or…

The time evolution of a closed quantum system is connected to its Hamiltonian through Schroedinger's equation. The ability to estimate the Hamiltonian is critical to our understanding of quantum systems, and allows optimization of control.…

Knowing the rate at which particle radiation releases energy in a material, the stopping power, is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies. While the nuclear…

A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…

We perform accurate calculations of the dependence of transition frequencies in two valence electron atoms and ions on a variation of the fine structure constant, alpha. The relativistic Hartree-Fock method is used with many-body…

We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncertainty-aware functional distribution (UAFD) in a space…

The nuclear time-dependent density functional theory (TDDFT) is a tool of choice for describing various dynamical phenomena in atomic nuclei. In a recent study, we reported an extension of the framework - the multiconfigurational TDDFT…

We compare exponential-type integrators for the numerical time-propagation of the equations of motion arising in the multi-configuration time-dependent Hartree-Fock method for the approximation of the high-dimensional multi-particle…

We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…

Discrete Hahn polynomials (DHPs) and their moments are considered to be one of the efficient orthogonal moments and they are applied in various scientific areas such as image processing and feature extraction. Commonly, DHPs are used as…

We propose a two stage procedure for the estimation of the parameters of a fairly general, continuous-time stochastic volatility. An important ingredient of the proposed method is the Cuchiero-Teichmann volatility estimator, which is based…

We discuss possible avenues to study fission dynamics starting from a time-dependent mean-field approach. Previous attempts to study fission dynamics using the time-dependent Hartree-Fock (TDHF) theory are analyzed. We argue that different…

We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…

Multinucleon transfer processes in heavy-ion reactions at energies slightly above the Coulomb barrier are investigated in a fully microscopic framework of the time-dependent Hartree-Fock (TDHF) theory. Transfer probabilities are calculated…

We present a fully automated framework for extracting interatomic force constants (IFCs) directly from X-ray thermal diffuse scattering (TDS) data. By formulating scattering intensity as a differentiable function of a symmetry-reduced IFC…