相关论文: Time-dependent multiconfiguration self-consistent-…
We experimentally demonstrate spatiotemporal steering of photoelectron emission in multiphoton above-threshold single ionization of atoms exposed to a phase-controlled orthogonally polarized two-color (OTC) laser pulse. Spatial and energy…
The time-dependent variational principle is used to optimize the linear and nonlinear parameters of Gaussian basis functions to solve the time-dependent Schrodinger equation in 1 and 3 dimensions for a one-body soft Coulomb potential in a…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
Inter-channel mis-synchronisation can be a limiting factor to the time resolution of high performance timing detectors with multiple readout channels and independent electronics units. In these systems, time calibration methods employed…
The integrability-condition method is regarded as a mathematical tool to describe the symmetry of collective sub-manifold. We here adopt the particle-hole representation. In the conventional time-dependent (TD) self-consistent field (SCF)…
It has been well established that the Jastrow correlation factor can effectively capture the electron correlation effects, and thus, the efficient optimization of the many-body wave function including the Jastrow correlation factor is of…
A self-consistent mode coupling theory (MCT) with microscopic inputs of equilibrium pair correlation functions is developed to analyze electrolyte dynamics. We apply the theory to calculate concentration dependence of (i) time dependent ion…
The time-dependent Schr\"odinger equation (TDSE) in real space is fundamental to understanding the dynamics of many-electron quantum systems, with applications ranging from quantum chemistry to condensed matter physics and materials…
Contour tracking plays a crucial role in multi-axis motion control systems, and it requires both multi-axial contouring as well as standard servo performance in each axis. Among the existing contouring control methods, the cross coupled…
Quantum calculations of a 1+1-dimensional model for double ionization in strong laser fields are used to trace the time evolution from the ground state through ionization and rescattering to the two electron escape. The subspace of…
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…
We apply a three-dimensional (3D) implementation of the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method to investigate effects of electron correlation in the ground state of Be as well as in its…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
The importance of simulating pinning arrays in superconducting samples for the increase of critical currents has been increasing in the last few years. Since the Time Dependent Ginzburg Landau (TDGL) can be more accurate than alternative…
We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltonian, including the inter-electronic potential, can be…
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used…
In this paper, we develop a rigorous optimal control-theoretic approach to Transformer training that respects key structural constraints such as (i) realized-input-independence during execution, (ii) the ensemble control nature of the…
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations…
Many application models in quantum physics and chemistry require to control multi-electron systems to achieve a desired target configuration. This challenging task appears possible in the framework of time-dependent density functional…