Related papers: Efficient computational methods for rovibrational …
Full-dimensional quantum scattering calculations are reported for ro-vibrational transitions in HD+HD collisions using a highly accurate interaction potential for the H$_2$-H$_2$ system. Several near-resonant ro-vibrational transitions are…
Collisional (de-)excitation of H$_{2}$ by helium plays an important role in the thermal balance and chemistry of various astrophysical environments, making accurate rate coefficients essential for the interpretation of observations of the…
Ammonia is one of the most widely observed molecules in space, and many observations are able to resolve the hyperfine structure due to the electric quadrupole moment of the nitrogen nucleus. The observed spectra often display anomalies in…
The nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalently to the electrons. Within the NEO framework, excited…
A variational solution to the rovibrational problem in curvilinear vibrational coordinates has been implemented and used to investigate the nuclear motions in several linear triatomic molecules, like HCN, OCS, and HCP. The dependence of the…
We present high-accuracy correlated calculations of small Si$_x$H$_y$ molecular systems both in the ground and excited states. We employ quantum Monte Carlo (QMC) together with a variety of many-body wave function approaches based on basis…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
Excited-state methods within the nuclear--electronic orbital (NEO) framework have the potential to capture vibrational, electronic, and vibronic transitions in a single calculation. In the NEO approach, specified nuclei, typically protons,…
A microscopic calculation of the reaction cross-section for nucleon-nucleus scattering has been performed by explicitly coupling the elastic channel to all particle-hole (p-h) excitation states in the target and to all one-nucleon pickup…
Whereas collisions between atoms and molecules are largely understood, collisions between two molecules have proven much harder to study. In both experiment and theory, our ability to determine quantum state-resolved bimolecular cross…
An interesting physical process has been unveiled: dynamical core excitation during a breakup reaction of loosely bound $core+N$ systems. These reactions are typically used to extract spectroscopic information and/or astrophysical…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success,…
A new linked cluster expansion for the calculation of ground state observables of complex nuclei with realistic interactions has been developed [1-3]; using the V8' potential [4] the ground state energy, density and momentum distribution of…
A new method of pseudo-state discretization is proposed for the method of continuum discretized coupled channels (CDCC) to deal with three-body breakup processes. We propose real- and complex-range Gaussian bases for the pseudo-state wave…
For the treatment of interacting electrons in crystal lattices approximations based on the picture of effective sites, coupled in a self-consistent fashion, have proven very useful. Particularly in the presence of strong local correlations,…
Atomic nuclei are composite systems, and they may be dynamically excited during nuclear reactions. Such excitations are not only relevant to inelastic scattering but they also affect other reaction processes such as elastic scattering and…
An iterative method we previously proposed to compute nuclear strength functions is developed to allow it to accurately calculate properties of individual nuclear states. The approach is based on the quasi-particle-random-phase…
The accuracy of rate constants calculated using transition state theory depends crucially on the correct identification of a recrossing--free dividing surface. We show here that it is possible to define such optimal dividing surface in…
We present a method for calculating the full counting statistics of a nonequilibrium quantum system based on the propagator noncrossing approximation (NCA). This numerically inexpensive method can provide higher order cumulants for extended…