Related papers: A real-time TDDFT scheme for strong-field interact…
A new class of asynchronous discrete-event simulation schemes for advection-diffusion-reaction equations are introduced, which is based on the principle of allowing quanta of mass to pass through faces of a Cartesian finite volume grid. The…
In this paper, we introduce dynamic time-frequency-division duplex (D-TFDD), which is a novel duplexing scheme that combines time-division duplex (TDD) and frequency-division duplex (FDD). In D-TFDD, a user receives from the base station…
We present a new approach for solving high-order thermal radiative transfer (TRT) using the Variable Eddington Factor (VEF) method (also known as quasidiffusion). Our approach leverages the VEF equations, which consist of the first and…
In the last years, the advancements in signal processing and integrated circuits technology allowed several research groups to develop working prototypes of in-band full-duplex wireless systems. The introduction of such a revolutionary…
We extend the rigorous adiabatic coupled-channel formalism to ultracold nonreactive atom-molecule collisions in the presence of an external magnetic field. The wavefunction of the collision complex is expanded in adiabatic basis states…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron…
A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals of the Kohn-Sham ground state. This alternative scheme…
Spectroscopic methods involving the sudden injection or ejection of electrons in materials are a powerful probe of electronic structure and interactions. These techniques, such as photoemission and tunneling, yield measurements of the…
We study the exact Time-Dependent Potential Energy Surface (TDPES) in the presence of strong non-adiabatic coupling between the electronic and nuclear motion. The concept of the TDPES emerges from the exact factorization of the full…
Proliferation of grid resources on the distribution network along with the inability to forecast them accurately will render the existing methodology of grid operation and control untenable in the future. Instead, a more distributed yet…
We apply the effective field theoretic (EFT) approach to resum the large perturbative logarithms arising when partonic hard scattering cross-sections are taken to the threshold limit. We consider deep inelastic scattering, Drell-Yan lepton…
We present a theoretical description of femtosecond laser induced dynamics of the hydrogen molecule and of singly ionised sodium dimers, based on a real-space, real-time, implementation of time-dependent density functional theory (TDDFT).…
The time-dependent Hartree-Fock (TDHF) method is an approach to simulate the mean field dynamics of electrons within the assumption that the electrons move independently in their self-consistent average field and within the space of single…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory…
The Time Domain-Electric Field Integral Equation (TD-EFIE) and its differentiated version are widely used to simulate the transient scattering of a time dependent electromagnetic field by a Perfect Electrical Conductor (PEC). The time…
The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…