相关论文: Global empirical potentials from purely rotational…

Chirped-Pulse millimetre-Wave (CPmmW) rotational spectroscopy provides a new class of information about photolysis transition state(s). Measured intensities in rotational spectra determine species-isomer-vibrational populations, provided…

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…

Within the context of the Effective Field Theory (EFT) framework to gravitational dynamics, we compute the Hamiltonian, source quadrupole moment, and gravitational-wave energy flux for (non-spinning) inspiralling compact binaries at…

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…

Chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy is a versatile technique to record broadband gas-phase rotational spectra, enabling detailed investigations of molecular structure, dynamics, and hyperfine interactions. Here,…

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 describe a method of obtaining the inflationary potential from observations which does not use the slow-roll approximation. Rather, the microwave anisotropy spectrum is obtained directly from a parametrized potential numerically, with no…

We report on a high-resolution spectroscopic survey of ${}^{6}\textrm{Li}{}^{40}\textrm{K}$ molecules near the $2\textrm{S}+4\textrm{P}$ dissociation threshold and produce a fully empirical representation for the $\textrm{B}^{1}\Pi$…

We present a code to simulate the propagation of GWs in a potential well in the time domain. Our code uses the finite element method (FEM) based on the publicly available code {\it deal.ii}. We test our code using a point source…

We compute the energy flux of the gravitational waves radiated by a particle of mass $\m$ in circular orbits around a rotating black hole of mass $M$ up to the 11th post-Newtonian order (11PN), i.e. $v^{22}$ beyond the leading Newtonian…

We study small field models of inflation, which, against previous expectations, yield significant Gravitational Wave (GW) signal while reproducing other measured observable quantities in the Cosmic Microwave Background (CMB). We numerically…

Characterizing resonant scatterers is challenging because their poles and zeros usually lie away from the real-frequency axis, whereas most measurements sample only real frequencies and infer off-axis behavior from fitted models. Here we…

We develop an effective field theory (EFT) for nuclear vibrations. The key ingredients - quadrupole degrees of freedom, rotational invariance, and a breakdown scale around the three-phonon level - are taken from data. The EFT is developed…

Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…

Narrow optical resonances of atoms or molecules have immense significance in various precision measurements, such as testing fundamental physics and the generation of primary frequency standards. In these studies, accurate transition…

We show how vibronic spectra in molecular systems can be simulated in an efficient and accurate way using first principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate…

The precise measurement of transition frequencies in cold, trapped molecules has applications in fundamental physics, and extremely high accuracies are desirable. We determine suitable candidates by considering simple molecules with a…

Using the effective rotational Hamiltonian method, we have conducted an analysis of the D218O ground and the first excited vibration state rotational energy levels. The analysis was based on the effective Hamiltonians represented in several…

Predictive simulation of vibrational spectra of complex condensed-phase and interface systems with thousands of degrees of freedom has long been a challenging task of modern condensed matter theory. In this work, fourth-generation…

We show how the path-integral formulation of quantum statistical mechanics can be used to construct practical {\em ab initio} techniques for computing the chemical potential of molecules adsorbed on surfaces, with full inclusion of quantum…