Related papers: Efficient configuration-interaction models for pho…
We have observed the signatures of valence electron rearrangement in photoexcited ammonia using ultrafast hard X-ray scattering. Time-resolved X-ray scattering is a powerful tool for imaging structural dynamics in molecules because of the…
The selection of a balanced active space is a critical step in multi-reference quantum chemistry calculations, particularly for systems with strong electron correlation. Likewise, active space selection is a key to unlock the potential of…
We present a rigorous theoretical description of excitonic dynamics in molecular light-harvesting aggregates photoexcited by weak-intensity radiation of arbitrary properties. While the interaction with light is included up to the second…
The appropriate design, construction, and operation of carbon capture and storage (CCS) and enhanced oil recovery (EOR) processes require a deep understanding of the resulting phases behavior in hydrocarbons-CO_2 multi-component mixtures…
We provide an accurate calculation of the energy spectrum of three atoms interacting through a contact force in a one-dimensional harmonic trap, considering both spinful fermions and spinless bosons. We use fermionic energies as a benchmark…
Recently, we have theoretically proposed and experimentally demonstrated an exact and efficient quantum simulation of photosynthetic light harvesting in nuclear magnetic resonance (NMR), cf. B. X. Wang, \textit{et al.} npj Quantum…
In this paper, we propose a novel modulation concept which we call \emph{index and composition modulation (ICM)}. In the proposed concept, we use indices of active/deactive codeword elements and compositions of an integer to encode…
We present a new high-performance configuration interaction code optimally designed for the calculation of the lowest energy eigenstates of a few electrons in semiconductor quantum dots (also called artificial atoms) in the strong…
We present a novel method for communicating between a camera and display by embedding and recovering hidden and dynamic information within a displayed image. A handheld camera pointed at the display can receive not only the display image,…
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…
(Abridged) Gas-phase complex organic molecules are commonly detected in the warm inner regions of protostellar envelopes. Recent models show that photochemistry in ices followed by desorption may explain the observed abundances. This study…
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network configuration interaction (NNCI)…
We present R-matrix calculations of photoabsorption and photoionization cross sections across the K edge of the Li-like to Ca-like ions stages of Ni. Level-resolved, Breit-Pauli calculations were performed for the Li-like to Na-like stages.…
Scanning near-field optical imaging (SNOM) using local active probes provides in general images of the electric part of the photonic local density of states. However, certain atomic clusters can supply more information by simultaneously…
We will present the numerical evaluation of the hopping and magnetic exchange integrals for a nearest-neighbor $t-J$ model of the quarter-filled $\alpha^\prime NaV_2O_5$ compound. The effective integrals are obtained from…
Spatially-structured laser beams, eventually carrying orbital angular momentum, affect electronic transitions of atoms and their motional states in a complex way. We present a general framework, based on the spherical tensor decomposition…
Accurate modeling of aqueous monovalent ions is essential for understanding the function of biomolecules, such as nucleic acid stability and binding of charged drugs to protein targets. The 1D and 3D reference interaction site models (1D-…
The study of aerosol formation and chemistry using machine learning is limited by the lack of molecular descriptors suited to atmospheric compounds. Interpretable models are particularly affected because they often rely on dictionary-based…
We propose and discuss methods for detecting quasi-molecular complexes which are expected to form in strongly interacting optical lattice systems. Particular emphasis is placed on the detection of composite fermions forming in Bose-Fermi…
We derive the photoionisation cross section in dipole approximation for many-electron atoms and ions for neutron star magnetic field strengths in the range of 10^7 to 10^9 T. Both bound and continuum states are treated in adiabatic…