Related papers: A real-time time-dependent density functional tigh…
The time-dependent complete-active-space self-consistent-field (TD-CASSCF) method for the description of multielectron dynamics in intense laser fields is presented, and a comprehensive description of the method is given. It introduces the…
Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
Ultrafast time-resolved optical spectroscopy in high-temperature superconductors enables the direct real-time measurement of non-equilibrium quasiparticle recombination dynamics. In addition, it also gives detailed information about the…
Nonequilibrium dynamics governed by electron-phonon (e-ph) interactions plays a key role in electronic devices and spectroscopies and is central to understanding electronic excitations in materials. The real-time Boltzmann transport…
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 present an extension of the second-principles density functional theory (SPDFT) method to perform time-dependent simulations. Our approach, which calculates the evolution of the density matrix in real time and real space using the…
We present an extension of the time-dependent Density Matrix Renormalization Group (t-DMRG), also known as Time Evolving Block Decimation algorithm (TEBD), allowing for the computation of dynamically important excited states of…
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…
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…
Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency has limited their practical applications. We present…
We report a new computational model for simulations of electromagnetic interactions with semiconductor quantum well(s) (SQW) in complex electromagnetic geometries using the finite difference time domain (FDTD) method. The presented model is…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
Processes involving ultrafast laser driven electron-phonon dynamics play a fundamental role in the response of quantum systems in a growing number of situations of interest, as evidenced by phenomena such as strongly driven phase…
This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…
The advent of pump-probe spectroscopy techniques paved the way to the exploration of the ultrafast dynamics of electrons and phonons in crystalline solids. Following photo-absorption of a pump pulse and the initial electronic…
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…