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The stretching and bending vibrations of methane are studied in the framework of a symmetry-adapted algebraic model. The model is based on the realization of the one-dimensional Morse potential in terms of a $U(2)$ algebra. For the 44…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
Vibrational properties of molecules are of widespread interest and importance in chemistry and biochemistry. The reliability of widely employed approximate computational methods is questioned here against the complex experimental spectrum…
A full-dimensional \emph{ab initio} potential energy surface of spectroscopic quality is developed for the van-der-Waals complex of a methane molecule and an argon atom. Variational vibrational states are computed on this surface including…
We have determined the vibrational properties of a sodium tetrasilicate (Na$_{2}$Si$_{4}$O$_{9}$) glass model generated by molecular dynamics simulations. The study has been carried out using a classical valence force fields approach as…
An algebraic model of Boson-realization is proposed to study the vibrational spectra of a tetrahedral molecule, where ten sets of boson creation and annihilation operators are used to construct the Hamiltonian with $T_{d}$ symmetry. There…
Full-dimensional (12D) vibrational states of the methanol molecule (CH$_3$OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All vibrational energies are converged better…
We use a light cone harmonic oscillator model to study S wave meson spectra, namely the pseudoscalar and vector mesons. The model Hamiltonian is a mass squared operator consisting of a central potential (a harmonic oscillator potential)…
We present an update on the meson mass spectra calculation with the light-front quark model constrained by the variational principle for the QCD-motivated effective Hamiltonian. By smearing out the Dirac delta function in the hyperfine…
We develop and test a spectral-density analysis method, based on the introduction of smeared energy kernels, to extract physical information from two-point correlation functions computed numerically in lattice field theory. We apply it to a…
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynamics methods. Here, we explore the applicability and…
Nucleic acids physical properties have been investigated by theoretical methods based both on fully atomistic representations and on coarse grained models, e.g. the worm-like-chain, taken from polymer physics. In this article, I present an…
We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…
Understanding the behavior of interacting fermions is of fundamental interest in many fields ranging from condensed matter to high energy physics. Developing numerically efficient and accurate simulation methods is an indispensable part of…
Hybrid particle-field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. Here, we introduce a…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
This work aims to spectroscopically characterize and provide for the first time direct experimental frequencies of the ground vibrational state and two excited states of the simplest alkynyl thiocyanate (HCCSCN) for astrophysical use. Both…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
The methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotation-torsional-vibrational motions are enabled in this work by the computation…
Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property…