Related papers: Quasi-relativistic approach to analytical gradient…
A general variational approach for computing the rovibrational dynamics of polyatomic molecules in the presence of external electric fields is presented. Highly accurate, full-dimensional variational calculations provide a basis of…
Chiral phonons have been proposed to be involved in various physical phenomena, yet the chirality of molecular normal modes has not been well defined mathematically. Here we examine two approaches for assigning and quantifying the chirality…
The calculation of pair correlations and density profiles of quasiholes are routine steps in the study of proposed fractional quantum Hall states. Nevertheless, the field has not adopted a standard way to present the results of such…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
We theoretically introduce a scheme to perform Ramsey spectroscopy on a racemic mixture of chiral molecules, simultaneously extracting the transition frequencies of the left- and right-handed molecules, known as enantiomers. By taking the…
We investigate particular models which can be N-fold supersymmetric at specific values of a parameter in the Hamiltonians. The models to be investigated are a periodic potential and a parity-symmetric sextic triple-well potential. Through…
We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD) method in which the quasi-centroid potential of mean force is approximated as a separable correction to the classical interaction potential. This correction…
We present a calculation of the parity-violating longitudinal asymmetry in proton-proton scattering. The calculation is performed in the framework of chiral effective field theory which is applied systematically to both the…
Variation principle has been developed to calculate many-particle effects in crystals. Within the framework of quasi-particle concept the variation principle has been used to find one-electron states with taking into account of effects due…
We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology based on mapping a suitable subspace of the vibrational manifold…
The role of relativistic corrections associated with lower Dirac components of the deuteron wavefunction, is examined for parity-violating (PV) electron scattering. The relation between these corrections and negative energy components of…
While Variational Inequality (VI) is a well-established mathematical framework that subsumes Nash equilibrium and saddle-point problems, less is known about its extension, Quasi-Variational Inequalities (QVI). QVI allows for cases where the…
We describe the implementation of analytical Hartree-Fock gradients for periodic systems in the code CRYSTAL, emphasizing the technical aspects of this task. The code is now capable of calculating analytical derivatives with respect to…
The parity-violating (PV) nucleon-nucleon ($N\!N$) interaction in the three-nucleon system is investigated using pionless effective field theory ($\mathrm{EFT}(/\!\!\!\pi)$). This work shows that a next-to-leading order (NLO) PV three-body…
The parity-violating asymmetry, accounting for the vector and axial-vector vertex plus self-energy correction as well as for vacuum polarization, is calculated nonperturbatively by solving the corresponding Dirac equation for the electronic…
The weak interaction does not conserve parity and therefore induces energy shifts in chiral enantiomers that should in principle be detectable in molecular spectra. Unfortunately, the magnitude of the expected shifts are small and in…
We present a study of parity (P) violating contributions to the eigenenergies of stationary systems containing atoms in spatially inhomogeneous external electric fields. In this context the subtle interplay of P-violation and time reversal…
We calculate in chiral perturbation theory the parity-violating two-pion exchange nucleon-nucleon potentials at leading one-loop order. At a distance of $r= m_\pi^{-1} \simeq 1.4 $fm they amount to about $\pm 16%$ of the parity-violating…
Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both…
In the conformal field theory (CFT) approach to the quantum Hall effect, the multi-electron wave functions are expressed as correlation functions in certain rational CFTs. While this approach has led to a well-understood description of the…