Related papers: Time-Dependent Complete-Active-Space Self-Consiste…
In this work, we develop a new orbital optimization approach, perturbative Super-CI (Super-CIPT), for the two-component complete active space self-consistent field (2C-CASSCF) method. By variationally optimizing spinor orbitals and…
This review discusses progress in efficient solvers which have as their foundation a representation in real space, either through finite-difference or finite-element formulations. The relationship of real-space approaches to linear-scaling…
Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under external time-dependent perturbations such as laser fields. In this work, we present a machine learning approach to accelerate…
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…
This article offers a new approach for analysing the dynamic behaviour of distributions of charged particles in an electromagnetic field. After discussing the limitations inherent in the Lorentz-Dirac equation for a single point particle a…
The ionization of two-active-electron systems by intense laser fields is investigated theoretically. In comparison with time-dependent Hartree-Fock and exact two electron simulation, we show that the ionization rate is overestimated in SAE…
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…
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…
Linear response time dependent density functional theory (TDDFT), which builds upon configuration interaction singles (CIS) and TD-Hartree-Fock (TDHF), is the most widely used class of excited state quantum chemistry methods and is often…
We provide a brief review of how phase space techniques are explored within strong-field and attosecond science. This includes a broad overview of the existing landscape, with focus on strong-field ionisation and rescattering, high-order…
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…
Many-body correlations govern a variety of important quantum phenomena such as the emergence of superconductivity and magnetism. Understanding quantum many-body systems is thus one of the central goals of modern sciences. Here we…
Precise control of the electron phase accumulated during its sub-cycle motion within intense laser fields is essential in strong-field physics, yet remains mostly indirect and complicated so far. In this Letter, we develop a novel approach…
Accurately and efficiently describing strongly correlated electronic systems is a central challenge in quantum computational chemistry, with classical and quantum computers. The localized active space self-consistent field method (LASSCF)…
We present the extension of the time-dependent configuration interaction singles (TDCIS) method to the computation of the electron kinetic-energy spectrum in photoionization processes. Especially for strong and long ionizing light pulses…
We solve the hydrodynamic-ballistic equations of motion for a one-dimensional time-dependent Thomas-Fermi model of Cl_2 exposed to an intense subpicosecond laser field, and observe simultaneous multielectron ionization and molecular…
This article presents the program module \texttt{RhoDyn} as part of the \texttt{OpenMolcas} project intended to study ultrafast electron dynamics within the density-matrix-based time-dependent restricted active space configuration…
In the last 10 years, we have observed an important increase of interest in the application of time-dependent energy density functional theory (TD-EDF). This approach allows to treat nuclear structure and nuclear reaction from small to…
The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger…
The full-dimensional time-dependent Schrodinger equation for the electronic dynamics of single-electron systems in intense external fields is solved directly using a discrete method. Our approach combines the finite-difference and Lagrange…