Related papers: Time-Dependent Density Functional Theory with the …
Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under external time-dependent perturbations such as laser fields. In this work, we present a machine learning approach to accelerate…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
Density functional theory with linear combination of atomic orbitals (LCAO) basis sets is useful for studying large atomic systems, especially when it comes to computationally highly demanding time-dependent dynamics. We have implemented…
Recent studies have developed tunable topological elastic metamaterials to maximize performance in the presence of varying external conditions, adapt to changing operating requirements, and enable new functionalities such as a programmable…
High-quality reconstruction of Aerosol Optical Depth (AOD) fields is critical for Atmosphere monitoring, yet current models remain constrained by the scarcity of complete training data and a lack of uncertainty quantification.To address…
Real-time time-dependent density functional theory (RT-TDDFT) can in principle access the whole absorption spectrum of a many-electron system exposed to a narrow pulse. However, this requires an accurate and efficient propagator for the…
A high-performance shooting algorithm is developed to compute time-periodic solutions of the free-surface Euler equations with spectral accuracy in double and quadruple precision. The method is used to study resonance and its effect on…
Probabilistic super-resolution of high-dimensional spatial fields using diffusion models is often computationally prohibitive due to the cost of operating directly in pixel space. We propose PODiff, a structured conditional generative…
This paper proposes a frequency/time hybrid integral-equation method for the time dependent wave equation in two and three-dimensional spatial domains. Relying on Fourier Transformation in time, the method utilizes a fixed…
Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles…
In this paper, we propose two low-complexity peak to average power ratio(PAPR) reduction algorithms for orthogonal frequency division multiplexing(OFDM) signals. The main content is as follows: First, a non-convex optimization model is…
In the present paper we consider the problem of Laplace deconvolution with noisy discrete non-equally spaced observations on a finite time interval. We propose a new method for Laplace deconvolution which is based on expansions of the…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
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…
Atmospheric wavefront prediction based on previous wavefront sensor measurements can greatly enhance the performance of adaptive optics systems. We propose an optimal linear approach based on the Empirical Orthogonal Functions (EOF)…
Experimental spatio-temporal flow data often contain gaps or other types of undesired artifacts. To reconstruct flow data in the compromised or missing regions, a data completion method based on spectral proper orthogonal decomposition…
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with…
The OTFS (Orthogonal Time Frequency Space) is widely acknowledged for its ability to combat Doppler spread in time-varying channels. In this paper, another advantage of OTFS over OFDM (Orthogonal Frequency Division Multiplexing) will be…
Background: Windowed Fourier decompositions (WFD) are widely used in measuring stationary and non-stationary spectral phenomena and in describing pairwise relationships among multiple signals. Although a variety of WFDs see frequent…
Understanding, optimizing, and controlling the optical absorption process, exciton gemination, and electron-hole separation and conduction in low dimensional systems is a fundamental problem in materials science. However, robust and…