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A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
This study develops a spectral Ritz formulation for the nonlinear free vibration analysis of carbon nanotube-reinforced composite (CNTRC) beams. Boundary-adapted Chebyshev basis functions are constructed to exactly satisfy clamped and…
Linear mixed models are widely used for clustered data, but their reliance on parametric forms limits flexibility in complex and high-dimensional settings. In contrast, gradient boosting methods achieve high predictive accuracy through…
Combining multiple audio features can improve the performance of music tagging, but common deep learning-based feature fusion methods often lack interpretability. To address this problem, we propose a Genetic Programming (GP) pipeline that…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…
We demonstrate that coupled-cluster singles-and-doubles Green's function (GFCCSD) method is a powerful and prominent tool drawing the electronic band structures and the total energies, which many theoretical techniques struggle to…
The prediction of configurational disorder properties, such as configurational entropy and order-disorder phase transition temperature, of compound materials relies on efficient and accurate evaluations of configurational energies. Previous…
In a previous work it was shown that the inclusion of exact exchange is essential for a first principles description of both the electronic- and the vibrational properties of TiSe$_2$, M. Hellgren et al. [Phys. Rev. Lett. 119, 176401…
The recent advent of chirped-pulse FTMW technology has created a plethora of pure rotational spectra for molecules for which no vibrational information is known. The growing number of such spectra demands a way to build empirical potential…
An algebraic method especially suited to describe strongly anharmonic vibrational spectra in molecules may be an appropriate framework to study vibrational spectra of Na$^+_n$ clusters, where nearly flat potential energy surfaces and the…
At room temperature, low frequency vibrations at far-infrared frequencies are thermally excited ($k_B T > h \nu$) and not restricted to harmonic fluctuations around a single potential energy minimum. For folded proteins, these intrinsically…
Ground-based gravitational wave detectors are sensitive to a narrow range of frequencies, effectively taking a snapshot of merging compact-object binary dynamics just before merger. We demonstrate that by adopting analysis parameters that…
We study the feasibility of applying the Generator Coordinate Method (GCM) of self-consistent mean-field theory to calculate decay widths of composite particles to composite-particle final states. The main question is how well the GCM can…
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems.…
This paper proposes an accurate algorithm to implement calibration-free wavelength modulation spectroscopy based on even-order harmonics. The proposed algorithm, analytically deduced from a much more accurate Voigt function model, enabling…
In the present work we have performed an ab initio calculation of vibrational properties of CuTe2O5 by means of density functional theory method. One has compared calculated values with known experimental data on Raman and infrared…
Gravitational coupling of the propagation four-vectors of matter wave functions is formulated in flat space-time. Coupling at the momentum level rather than at the "force-law" level greatly simplifies many calculations. This locally…
Wavefunction-based quantum methods are some of the most accurate tools for predicting and analyzing the electronic structure of molecules, in particular for accounting for dynamical electron correlation. However, most methods of including…
Lattice vibration frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibration frequencies using density functional…
High-throughput approaches for producing approximate vibrational spectral data for molecules of astrochemistry interest rely on scaled harmonic frequency calculations. However, level of theory and basis set pair recommendations for these…