Related papers: Time-Dependent Complete-Active-Space Self-Consiste…
We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted…
The domain of validity of the Coulomb-Corrected Strong Field Approximation (CCSFA) is going to be analyzed in relation to the semi-classical dynamics of electrons during ionization of hydrogen-like targets. Our analysis is limited to…
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…
We study the exact nuclear time-dependent potential energy surface (TDPES) for laser-induced electron localization with a view to eventually developing a mixed quantum-classical dynamics method for strong-field processes. The TDPES is…
In this work we present a multi-orbital form of the Two-Particle Self-Consistent approach (TPSC), here the effective local and static irreducible interaction vertices are determined by means of the Dynamical Mean-Field Theory (DMFT). This…
A time-dependent equation of motion coupled cluster singles and doubles (TD-EOM-CCSD) method is implemented, which uses a reduced basis calculated with the asymmetric band Lanczos algorithm. The approach is used to study weak-field…
The time-dependent surface flux (t-SURFF) method is introduced for computing of strong-field infrared photo-ionization spectra of atoms by numerically solving the time-dependent Schr\"odinger equation on minimal simulation volumes. The…
We present an implementation of coupled-perturbed complete active space self-consistent field (CP-CASSCF) theory for the computation of nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals and Cholesky decomposed…
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
We present a mean-field approach to simulating merging processes of two spherical collisionless stellar systems. This approach is realized with a self-consistent field (SCF) method in which the full spatial dependence of the density and…
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…
Time-dependent Hartree-Fock (TDHF) is one of the fundamental post-Hartree-Fock (HF) methods to describe excited states. In its Tamm-Dancoff form, equivalent to Configuration Interaction Singles, it is still widely used and particularly…
Simulating fully kinetic, two-species plasmas is computationally challenging due to the stiff multiscale dynamics of electrons and ions. While enforcing a quasi-neutral time evolution mitigates this stiffness, it requires an electric…
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 an approach for in situ dynamic four-dimensional (4D=3D space + 1D time) laser induced strong field ionization tomography, particularly suited for measuring far-from-equilibrium systems, such as supersonic and hypersonic pulsed…
We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration self-consistent field calculations (HCISCF) with large active spaces. We give a detailed…
The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conventional density functional approximations (DFAs). Applying…
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…
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…