Related papers: Simulating X-ray absorption spectra with linear-re…
We present a detailed derivation and discussion of cavity Born-Oppenheimer coupled cluster (CBO-CC) theory and address cavity-modified electron correlation in the vibrational strong coupling regime. Methodologically, we combine the recently…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
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…
A new method is presented for describing vibrational effects in x-ray absorption spectroscopy (XAS) and resonant inelastic x-ray scattering (RIXS) using a combination of the classical Franck-Condon (FC) approximation and classical…
Modeling of the collimator-detector response (CDR) in SPECT reconstruction enables improved resolution and accuracy, and is thus important for quantitative imaging applications such as dosimetry. The implementation of CDR modeling, however,…
X-ray spectroscopies, by their high selectivity and sensitivity to the chemical environment around the atoms probed, provide significant insight into the electronic structure of molecules and materials. Interpreting experimental results…
We present an overview of the Velocity Coordinate Spectrum (VCS), a new technique for studying astrophysical turbulence that utilizes the line-of-sight statistics of Doppler-broadened spectral lines. We consider the retrieval of turbulence…
We report the linear optical absorption spectra of aluminum clusters Al$_{n}$ (n=2--5) involving valence transitions, computed using the large-scale all-electron configuration interaction (CI) methodology. Several low-lying isomers of each…
A new method for calculating optical absorption spectra within linear-scaling density-functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of localized orbitals to accurately represent unoccupied Kohn-Sham…
An implementation of a complex solver for the solution of the response equations required to compute the complex response functions of damped response theory is presented for the resolution-of-identity (RI) coupled-cluster singles and…
A time-dependent equation of motion coupled cluster singles and doubles (TD-EOM-CCSD) method is implemented, which uses a reduced basis calculated with the asymmetric band Lanczos algorithm. The approach is used to study weak-field…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
First principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, specially for heavy elements and/or…
Optical coherence tomography (OCT) image analysis plays an important role in the field of ophthalmology. Current successful analysis models rely on available large datasets, which can be challenging to be obtained for certain tasks. The use…
The distribution of absorbed dose in radionuclide therapy with Lu$^{177}$ can be approximated by convolving an image of the time-integrated activity distribution with a dose voxel kernel representing different tissue types. This fast but…
A key assumption in quasar absorption line studies of the circumgalactic medium (CGM) is that each absorption component maps to a spatially isolated "cloud" structure that has single valued properties (e.g. density, temperature,…
We propose a novel approach for channel state information (CSI) compression in multiple-input multiple-output orthogonal frequency division multiplexing (MIMO-OFDM) systems, where the frequency-domain channel matrix is treated as a…
Recent studies have demonstrated that gradient matching-based dataset synthesis, or dataset condensation (DC), methods can achieve state-of-the-art performance when applied to data-efficient learning tasks. However, in this study, we prove…
Charge-transfer (CT) exciton effects are investigated for the optical absorption spectra of crosslinked C60 systems by using the intermediate exciton theory. We consider the C60-dimers, and the two (and three) molecule systems of the…
X-ray absorption spectroscopy is a crucial experimental technique for elucidating the mechanisms of structural degradation in battery materials. However, extracting information from the measured spectrum is challenging without high-quality…