Related papers: Nonsequential double ionization with time-dependen…
We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various…
A general method for solving numerically the time-dependent Schr\"odinger equation, that is based on the Suzuki-Trotter scheme with the split-step Fourier approach, is introduced. The method relies on a Hamiltonian decomposition, where…
The twin issues of the nature of the normal state and competing order(s) in the iron arsenides are central to understanding their unconventional, high-Tc superconductivity. We use a combination of transport anisotropy measurements on…
We investigate laser-induced nonsequential double ionization from aligned diatomic molecules, using the strong-field approximation in its length and velocity gauge formulations. Throughout, we consider that the first electron dislodges the…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
We present domain-based local pair natural orbital M{\o}ller--Plesset second order perturbation theory (DLPNO-MP2) with Born--von K{\'a}rm{\'a}n boundary (BvK) conditions. The approach is based on well-localised Wannier functions in a LCAO…
Double ionization of diatomic molecules by short linearly polarized laser pulses is analyzed. We consider the final stage of the ionization process, that is the decay of a highly excited two electron molecule, which is formed after…
Multi-dimensional direct numerical simulation (DNS) of the Schr\"odinger equation is needed for design and analysis of quantum nanostructures that offer numerous applications in biology, medicine, materials, electronic/photonic devices,…
Dynamic Nuclear Polarization (DNP) presently stands as the preferred strategy to enhance the sensitivity of nuclear magnetic resonance measurements, but its application relies on the use of high-frequency microwave to manipulate electron…
We study the acceleration of heavy nuclei at SNR shocks taking into account the process of ionization. In the interstellar medium atoms heavier then hydrogen which start the diffusive shock acceleration (DSA) are never fully ionized at the…
Optical dynamic nuclear polarization (DNP) offers an attractive approach to enhancing the sensitivity of nuclear magnetic resonance (NMR) spectroscopy. Efficient, optically-generated electron polarization can be leveraged to operate across…
When a diatomic molecule is ionized by an intense laser field, the ionization rate depends very strongly on the inter-nuclear separation. That dependence exhibits a pronounced maximum at the inter-nuclear separation known as the critical…
It is well known that Tikhonov regularization is one of the most commonly used methods for solving ill-posed problems. One of the most widely applied approaches is based on constructing a new dataset whose sample size is greater than the…
An approach to electron correlation effects in atoms that uses quantum trajectories is presented. A comparison with the exact quantum mechanical results for 1D Helium atom shows that the major features of the correlated ground state…
Deep Neural Networks (DNNs) are increasingly used in control applications due to their powerful function approximation capabilities. However, many existing formulations focus primarily on tracking error convergence, often neglecting the…
Compared to ground state electronic structure optimizations, accurate simulations of molecular real-time electron dynamics are usually much more difficult to perform. To simulate electron dynamics, the time-dependent density matrix…
Long-period circumbinary planets appear to be as common as those orbiting single stars and have been found to frequently have orbital radii just beyond the critical distance for dynamical stability. Assessing the stability is typically done…
In a previous work we developed a family of orbital-free tensor equations for DFT [J. Chem. Phys. 124, 024105 (2006)]. The theory is a combination of the coupled hydrodynamic moment equations hierarchy with a cumulant truncation of the…
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially…
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…