相关论文: Representing Molecular Ground and Excited Vibratio…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
Electron scattering provides a powerful tool to determine charge distributions and transition densities of nuclei. This tool will soon be available for short-lived neutron-rich nuclei. [Purpose] Beyond mean-field methods have been…
A novel approach to obtain the excitation spectrum of nuclei is presented as well as its proof-of-principle. The Monte Carlo Shell Model is extended so that the excitation spectrum can be calculated from its ground state with full of…
In this article we present a caracterization of the vibrational spectrum of the H5+ molecule using the correlation function quantum Monte Carlo (CFQMC) method and a genetic algorithm study of the topology of the potential energy surface…
Variational quantum algorithms are emerging as promising candidates for near-term practical applications of quantum information processors, in the field of quantum chemistry. We implement the variational quantum eigensolver algorithm to…
An accurate description of low-density nuclear matter is crucial for explaining the physics of neutron star crusts. In the density range between approximately 0.01 fm$^{-3}$ and 0.1 fm$^{-3}$, matter transitions from neutron-rich nuclei to…
We introduce an accurate and efficient algebraic technique for the computation of the vibrational spectra of triatomic molecules, of both linear and bent equilibrium geometry. The full three-dimensional potential energy surface (PES), which…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…
We study a method to induce resonant transitions between antihydrogen ($\bar{H}$) quantum states above a material surface in the gravitational field of the Earth. The method consists of applying a gradient of magnetic field, which is…
This paper presents a theoretical investigation of the cross sections for dissociative electron attachment and dissociative excitation processes in vibrationally excited CH radicals induced by electron impact. Resonant electron-CH…
Within the Dirac-Brueckner-Hartree-Fock approach, using the Bonn potentials, we investigate the properties of dense, asymmetric nuclear matter and apply it to neutron stars. In the actual calculations of the nucleon self-energies and the…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
Electric interactions have a strong impact on the structure and dynamics of biomolecules in their native water environment. Given the variety of water arrangements in hydration shells and the femto- to subnanosecond time range of structural…
Inelastic neutron scattering (INS) spectra of hydrogen in face-centered cubic palladium have been calculated considering nuclear quantum effects (NQE) at finite temperatures. The calculations were performed using semiclassical Brownian…
Ab initio calculations provide direct access to the properties of pure neutron systems that are challenging to study experimentally. In addition to their importance for fundamental physics, their properties are required as input for…
A biophysical issue how the nuclear size dynamically scales with the cellular size remains mysterious. We develop a theoretical framework in which the interactions between polydisperse biomolecules and the mechanical elasticity of the cell…
On the basis of first-principles GW calculations, we study the quasiparticle properties of the guanine, adenine, cytosine, thymine, and uracil DNA and RNA nucleobases. Beyond standard G0W0 calculations, starting from Kohn-Sham eigenstates…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or…