Related papers: Can G4-like Composite Ab Initio Methods Accurately…
Precessing black hole-neutron star (BH-NS) binaries produce a rich gravitational wave signal, encoding the binary's nature and inspiral kinematics. Using the lalinference\_mcmc Markov-chain Monte Carlo parameter estimation code, we use two…
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall…
The generator coordinate method (GCM) casts the wavefunction as an integral over a weighted set of non-orthogonal single determinantal states. In principle this representation can be used like the configuration interaction (CI) or shell…
Structural health monitoring plays a critical role in ensuring structural safety by analyzing vibration responses from engineering systems. This paper proposes a Spectro-Temporal Alignment framework and a Hybrid Spectro-Temporal Fusion…
A recently developed model chemistry (denoted as junChS [Alessandrini et al J. Chem. Theory Comput. 2020, 16, 988-1006]) has been extended to the employment of explicitly-correlated (F12) methods. This led us to propose a family of…
A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent alloys is developed. It is based on a combination of…
Using the \texttt{lalinference} Markov-chain Monte Carlo parameter estimation code, we examine two distinct nonprecessing black hole-neutron star (BH-NS) binaries with and without higher-order harmonics. Our simulations suggest that higher…
Gravitational wave detection requires sophisticated signal processing to identify weak astrophysical signals buried in instrumental noise. Traditional matched filtering approaches face computational challenges with diverse signal…
The (Cd, Be)Te semiconductor alloy that exhibits a dramatic mismatch in bond covalency and stiffness clarifying its vibrational and mechanical properties is used as a benchmark to test the limits of the percolation model (PM) worked out to…
Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very…
Accurate modeling of gravitational waves from binary black hole mergers is essential for extracting their rich physics. A key detail for understanding the physics of mergers is predicting the precise time when the amplitude of the…
We present a hybrid CCSD(T)+PBE-D3 approach to calculating the vibrational signatures for gas phase benzene and benzene adsorbed on an ordered water-ice surface. We compare the results of our method against experimentally recorded spectra…
The calculation of the anharmonic modes of small to medium sized molecules for assigning experimentally measured frequencies to the corresponding type of molecular motions is computationally challenging at sufficiently high levels of…
In order to make astroseismology a powerful tool to explore stellar interiors, different numerical codes should give the same oscillation frequencies for the same input physics. This work is devoted to test, compare and, if needed, optimize…
In this study, we have calculated single-electron energy spectra via the Green's function based on the coupled-cluster singles and doubles (GFCCSD) method for isolated atoms from H to Ne. In order to check the accuracy of the GFCCSD method,…
Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.}…
Accurate experimental values for the vibrational ground tone or fundamental vibrational energy splitting of H$_2$, HD, and D$_2$ are presented. Absolute accuracies of $2\times10^{-4}$ cm$^{-1}$ are obtained from Doppler-free laser…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
Gravitational waveforms from numerical simulations are a critical tool to test and analytically calibrate the waveform models used to study the properties of merging compact objects. In this paper, we present a series of high-accuracy…
In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…