Related papers: Double excitations in molecules
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation of electronically excited states in complex molecular…
We propose a simple many-body based screening mixing strategy to considerably enhance the performance of the Bethe-Salpeter (BS) approach for prediction of excitation energies of molecular systems. This strategy enables us to nearly…
By combining extrapolated selected configuration interaction (sCI) energies obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm with the recently proposed short-range…
Charged excitations of the oligoacene family of molecules, relevant for astrophysics and technological applications, are widely studied and therefore provide an excellent system for benchmarking theoretical methods. In this work, we…
We extend the CIPSI-driven CC($P$;$Q$) methodology [K. Gururangan et al., J. Chem. Phys. 155 (2021) 174114], in which the leading higher-than-doubly excited determinants are identified using the selected configuration interaction (CI)…
Bacteriochlorophyll and Chlorophyll molecules are crucial building blocks of the photosynthetic apparatus in bacteria, algae and plants. Embedded in transmembrane protein complexes, they are responsible for the primary processes of…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…
In this work, we revisited the idea of using the coupled-cluster ground state formalism to target excited states. Our main focus was targeting doubly excited states and double core hole states. Typical equation-of-motion (EOM) approaches…
In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to compute the energy and other properties. Although it is of…
Singlet fission (SF) is a photophysical process where a singlet excitation generates two triplet excited states, enhancing exciton multiplication potentially useful for solar energy conversion. Since SF typically outcompetes radiative…
We study the excitation spectroscopy of few-electron, parallel coupled double quantum dots (QDs). By applying a finite source drain voltage to a double QD (DQD), the first excited states observed in nonequilibrium charging diagrams can be…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
Single reference coupled-cluster (CC) methods for electronic excitation are based on a biorthogonal representation (bCC) of the (shifted) Hamiltonian in terms of excited CC states, also referred to as correlated excited (CE) states, and an…
Excited states in single quantum dots (QDs) have been shown to be useful for spin state initialization and manipulation. For scalable quantum information processing it is necessary to have multiple spins interacting. Therefore, we present…
In this work, we present a biexciton state population in (111)B oriented site-controlled InGaAs quantum dots (QDs) by resonant two photon excitation. We show that the excited state recombines emitting highly pure single photon pairs…
The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent…
We present a unified theory for pump-probe spectra in highly excited semiconductors, which is applicable throughout the whole density regime including the high-density electron-hole BCS state and the low-density excitonic Bose-Einstein…
We introduce natural transition geminals as a means to qualitatively understand a transition where double excitations are important. The first two $A_{1}$ singlet states of the CH cation are used as an initial example. We calculate these…
Inspired by Grimme's simplified Tamm-Dancoff density functional theory approach [S. Grimme, J. Chem. Phys. \textbf{138}, 244104 (2013)], we describe a simplified approach to excited state calculations within the GW approximation to the…
An implementation of the coupled-cluster single- and double excitations (CCSD) method on two-dimensional quantum dots is presented. Advantages and limitations are studied through comparison with other high accuracy approaches for two to…