相关论文: Accurate high-harmonic spectra from time-dependent…

A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…

It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…

We determine the exact time-dependent non-idempotent one-particle reduced density matrix and its spectral decomposition for a harmonically confined two-particle correlated one-dimensional system when the interaction terms in the…

We implement and apply time-dependent density matrix renormalization group (TD-DMRG) algorithms at zero and finite temperature to compute the linear absorption and fluorescence spectra of molecular aggregates. Our implementation is within a…

We investigate the harmonic response of neon atoms to mid-IR laser fields (2000-3000nm) using a single-active electron (SAE) model and the fully ab initio all-electron R-Matrix with Time-dependence (RMT) method. The laser peak intensity and…

Using reflective cross-polarized 2D THz time-domain spectroscopy in the range of 1-12 THz, we follow the trajectory of the out-of-equilibrium electron population in the low-bandgap semiconductor InSb. The 2D THz spectra show a set of…

In a recent Letter [Phys. Rev. Lett. 88, 256403(2002), cond-mat/0109158] Cazalilla and Marston proposed a time-dependent density- matrix renormalization group (TdDMRG) algorithm for the accurate evaluation of out-of-equilibrium properties…

The relations between matrix elements of different P- and T-odd weak interactions are derived. We demonstrate that similar relations hold for parity nonconserving (PNC) transition amplitudes and electron electric dipole moments (EDM) of…

In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…

A unified view on linear response of interacting systems utilizing multicongurational time-dependent Hartree methods is presented. The cases of one-particle and two-particle response operators for identical particles and up to all-system…

X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the…

The time-dependent density-matrix theory (TDDM) gives a correlated ground state as a stationary solution of the time-dependent equations for one-body and two-body density matrices. The small amplitude limit of TDDM (STDDM) is a version of…

Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…

In this paper we apply the time-dependent quantum Monte Carlo (TDQMC) method to explore a midified single- and double-slit diffraction of matter waves. By using a simplified model of two electrons prepared in the ground state of an atom…

Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…

A formulation for the efficient calculation of the electromagnetic retarded potential generated by time-dependent electron density in the context of real-time time dependent density functional theory (RT-TDDFT) is presented. The electron…

We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…

We propose a multi-particle self-consistent Hamiltonian (derived from an N-body description) that is applicable for periodic structures such as traveling-wave tubes (TWTs), gyrotrons, free-electron lasers, or particle accelerators. We build…

Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…

We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…