Related papers: Double excitations in molecules
A generalized physical model is introduced to describe the impulsive stimulated scattering (ISS) response of relaxing systems to photothermal excitation in a periodical grating geometry. The proposed approach starts from Debye and…
The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the…
We propose a simple, easy to implement, variant of the EXCITED method for variational many-body calculations for excited states. We apply this method to the Hybrid Multideterminant method(HMD). We test this method with relatively few Slater…
This Chapter is devoted to unravel the relaxation processes taking place after photoexcitation of isolated DNA/RNA nucleobases in gas phase from a time-dependent perspective. To this aim, several methods are at hand, ranging from full…
Squaraine dyes (SQs) represent a versatile class of functional molecules with strong absorption and emission features, widely used as near-infrared sensitizers in organic and hybrid photovoltaic devices. In this context, the photodynamics…
In this study, we extend the multicomponent heat-bath configuration interaction (HCI) method to excited states. Previous multicomponent HCI studies have been performed using only the variational stage of the HCI algorithm as they have…
Low-energy electron impact excitations of S_2 molecules are studied using the fixed-bond R-matrix method based on state-averaged complete active space SCF orbitals. Integral cross sections are calculated for elastic electron collision as…
A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para…
Mechanical forces can selectively destabilize chemical bonds of molecular systems, particularly in biological and synthetic polymers. While experimental and theoretical methods have advanced our understanding of mechanochemical processes,…
In the cuprates, the opening of a d-wave superconducting (SC) gap is accompanied by a redistribution of spectral weight at energies two orders of magnitude larger than this gap. This indicates the importance to the pairing mechanism of…
Gas phase ultrafast electron diffraction (GUED) has become a powerful technique to directly observe the structural dynamics of photoexcited molecules. GUED reveals information about the nuclear motions that is complementary to the…
Excited states of the hydrogen molecule subject to a homogeneous magnetic field are investigated for the parallel configuration in the complete regime of field strengths B=0-100a.u.. Up to seven excitations are studied for gerade as well as…
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…
The photo-excited state associated with superconducting fluctuation above the superconducting critical temperature $T_c$ is studied based on the time-dependent Ginzburg-Laundau approach. The excited state is created by an electric-field…
We consider two perturbative schemes to calculate excitation energies, each employing the Kohn-Sham Hamiltonian as the unperturbed system. Using accurate exchange-correlation potentials generated from essentially exact densities and their…
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for…
Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding…
We investigate the dynamics of a single two-level atom, which interacts with pulses propagating in two spatial-modes (right and left) and frequency-continuum. Using Heisenberg equations of motion, we present the explicit analytical…
There is an enormous potential in applying conjugated polymers in novel organic opto-electronic devices such as light emitting diodes and solar cells. Although prototypes and first products exist, a comprehensive understanding of the…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…