Related papers: Time-dependent convergent close coupling method fo…
In this work we report ab initio calculations for the $H_2^+$ molecule interacting with ultrashort intense laser pulses. We analyse several observables that can, in principle, be available experimentally, in order to get a deeper…
An approach using topology reveals a new understanding and knowledge of laser particle acceleration. Laser pulse irradiation on a thin-foil target is examined using two-dimensional particle-in-cell simulations. Through topology, laser ion…
The time-dependent equation-of-motion coupled cluster (TD-EOM-CC) and time-dependent coupled cluster (TDCC) methods are compared by simulating Rabi oscillations for different numbers of non-interacting atoms in a classical electromagnetic…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the…
Accurately resolving many-body satellite features in molecular core-level spectra requires theoretical approaches that capture electron correlation both efficiently and systematically. The recently developed time-dependent double…
We present a numerical implementation of the gauge-invariant time-dependent configuration interaction singles (TDCIS) method [Appl. Sci. 8, 433 (2018)] for three-dimensional atoms. In our implementation, orbital-like quantity called channel…
Using a three-dimensional quasiclassical technique we explore the double ionization pathways of a diatomic molecule driven by an intense infrared (800nm) ultrashort laser pulse. For intensities corresponding to the tunneling regime, we find…
Independent control of numerous electrodes in quantum charge-coupled device architectures presents a significant challenge for wiring and hardware scalability. To address this issue, we demonstrate a voltage control method based on…
We propose a gauge-invariant formulation of the channel orbital-based time-dependent configuration interaction singles (TDCIS) method [Phys. Rev. A 74, 043420 (2006)], one of the powerful ab initio methods to investigate electron dynamics…
Ionization and excitation of water molecules in intense laser pulses is studied theoretically by solving the three-dimensional time-dependent electronic Schr\"odinger equation within the single-active-electron approximation. The possibility…
The ionization of a one-dimensional model Helium atom in short laser pulses using time-dependent density functional theory is investigated. We calculate ionization probabilities as a function of laser intensity by approximating the…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
Theoretical approaches to the photoionization of few-electron atoms are discussed. These include nonequilibrium Greens functions and wave function based approaches. In particular, the Multiconfiguration Time-Dependent Hartree-Fock method is…
Bichromatic extreme-ultraviolet pulses from a seeded free-electron laser enable us to measure photoelectron angular distribution (PAD) as a function of the relative phase between the different wavelength components. The time-dependent…
We present results for calculating fusion cross-sections using a new microscopic approach based on a time-dependent density-constrained DFT calculations. The theory is implemented by using densities and other information obtained from TDDFT…
Modern laser systems are able to generate short and intense laser pulses ionizing matter in the poorly explored barrier-suppression regime. Field ionization in this regime is studied analytically and numerically. For analytical studies,…
The alignment- and internuclear-distance dependent ionization of H$_2$ exposed to intense, ultrashort laser fields is studied by solving the time-dependent two-electron Schr\"odinger equation. In the regime of perturbative few-photon…
In quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schr\"odinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze the tailored…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…