Related papers: Time-dependent convergent close coupling method fo…
As an essential attribute of organic compounds, polarity has a profound influence on many molecular properties such as solubility and phase transition temperature. Thin layer chromatography (TLC) represents a commonly used technique for…
We present a new method to couple the Direct Simulation Monte Carlo (DSMC) algorithm with molecular dynamics (MD). The coupling approach generalizes prior coupling methods using a cell-based decision. The approach is supported by a lifting…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
We present an ab initio approach to solve the time-dependent Schr\"odinger equation to treat electron and photon impact multiple ionization of atoms or molecules. It combines the already known time scaled coordinate method with a new high…
The dynamics of a core-shell structured ionized particle between two parallel conductor plates, which is biased with a direct current (DC) voltage, have been investigated. It has been found that an ionized particle oscillates rapidly…
We investigate molecular dynamics of multiple ionization in N2 through multiple core-level photoabsorption and subsequent Auger decay processes induced by intense, short X-ray free electron laser pulses. The timing dynamics of the…
We theoretically investigate time-dependent resonant tunneling via two discrete states in an experimentally relevant setup. Our results show that the dc transport through the system can be controled by applying irradiation with a frequency…
The ion channel laser (ICL) is a plasma-based alternative to the free electron laser (FEL) that uses the electric field of a uniform-density ion channel rather than the magnetic field of an undulator to induce transverse oscillations of…
We present some approaches to the computation of ultra-fast laser pulses capable of selectively breaking molecular bonds. The calculations are based on a mixed quantum-classical description: The electrons are treated quantum mechanically…
An implementation of the generalized time-dependent generator coordinated method (TD-GCM) is developed, that can be applied to the dynamics of small- and large-amplitude collective motion of atomic nuclei. Both the generator states and…
Long range electrostatic, induction and dispersion coefficients including terms of order $R^{-8}$ have been calculated by the sum over states method using time dependent density functional theory. We also computed electrostatic moments and…
We formulate a time-dependent Fluctuating Local Field (TD-FLF) method for correlated fermion dynamics, extending the stationary FLF approach. The wavefunction is approximated as an ensemble of non-interacting states subject to a classical…
Atomic ions, confined in radio-frequency Paul ion traps, are a promising candidate to host a future quantum information processor. In this letter, we demonstrate a method to couple two motional modes of a single trapped ion, where the…
Time-dependent plasma codes are a natural extension of static nonequilibrium plasma codes. Comparing relevant timescales will determine whether or not time-dependent treatment is necessary. In this article I outline the ingredients for a…
We consider the time delay of electron detachment from a Coulomb center and two-center systems in the process of ionization. It is shown that the attosecond streaking, most usual method of time delay measure, can be formally described by…
Approximate scaling laws with respect to the nuclear charge are introduced for the time-dependent Dirac equation describing hydrogen-like ions subject to laser fields within the dipole approximation. In particular, scaling relations with…
Attosecond pump-probe ionization process can be used to prepare atomic ions in the coherent superposition of states with opposite parity. The multiphoton shake-up ionization of Helium, in particular, generates ions with same principal…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
We present the numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A, 88, 023402 (2013)] for atoms driven by a strong linearly polarized laser pulse. The present…
We propose a new scalable architecture for trapped ion quantum computing that combines optical tweezers delivering qubit state-dependent local potentials with oscillating electric fields. Since the electric field allows for long-range…