相关论文: Optimal control of strong-field ionization with ti…

The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…

Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled- cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived…

Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation due to the fast oscillation of electron wavefunctions, which…

We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…

We theoretically investigate the optical energy absorption of crystalline silicon subject to dual-color femtosecond laser pulses, using the time-dependent density functional theory (TDDFT). We employ the modified Becke-Johnson (mBJ)…

Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT…

An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…

We show that by nullifying the short-wave response to the long-wave excitation (local-field-effects), the adiabatic time-dependent density-functional theory (TDDFT) of optics of semiconductors and insulators can be brought into excellent…

We propose a computationally efficient approach to the nonadiabatic time-dependent density functional theory (TDDFT) which is based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped…

We calculate the dielectric response of crystalline silicon following irradiation by a high-intensity laser pulse, modeling the dynamics by time-dependent density functional theory (TDDFT). The pump-probe measurements are numerically…

The dissipative dynamics of many-electron systems interacting with a thermal environment has remained a long-standing challenge within time-dependent density functional theory (TDDFT). Recently, the formal foundations of open quantum…

Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under various external perturbations such as laser fields. In this work, we present a novel approach to accelerate real time TDDFT…

Following a previous paper [Y. Shi, Phys. Rev. C 98, 014329(2018)], we present an extension of the density-functional theory to allow for dynamic calculations based on the obtained static Hartree-Fock results. We perform extensive benchmark…

We present a comprehensive theoretical description for an irradiation of an ultrashort light pulse normally on thin materials based on first-principles time-dependent density functional theory. As the most elaborate scheme, we develop a…

We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…

We calculate the energy deposition by very short laser pulses in SiO_2 (alpha-quartz) with a view to establishing systematics for predicting damage and nanoparticle production. The theoretical framework is time-dependent density functional…

We report on a general method for the calculation of the frequency-dependent optical response of clusters based upon time-dependent density functional theory (TDDFT). The implementation is done using explicit propagation in the time domain…

We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter…

How fast can a laser pulse ionize an atom? We address this question by considering pulses that carry a fixed time-integrated energy per-area, and finding those that achieve the double requirement of maximizing the ionization that they…

We investigate plasmon-assisted photoelectron emission using a one-dimensional time-dependent density-functional theory (TDDFT) model. Photoelectron spectra are computed with the time-dependent surface-flux (t-SURFF) method. In addition to…