Bound and quasi - bound rotation - vibrational states using massively parallel computers ✩
نویسندگان
چکیده
The parallel program suite PDVR3D calculates the rotation-vibration energy levels of triatomic molecules, up to the dissociation limit, using either Radau or Jacobi co-ordinates in a Discrete Variable Representation (DVR). The algorithm used to achieve a parallel version of this code, which has been substantially improved, and the performance of the codes is discussed. An extension of PDVR3D to the study of resonant (quasi-bound) states of the triatomic molecules is presented. 2000 Elsevier Science B.V. All rights reserved.
منابع مشابه
Calculating quasi-bound rotation-vibrational states of HOCl using massively parallel computers
We calculate positions and predissociation widths for quasi-bound states of HOCl with total angular momentum of J 1⁄4 0 and J 1⁄4 3. An ab initio potential energy surface is used in conjunction with a complex absorbing potential (CAP). These calculations are performed by diagonalising a complex symmetric Hamiltonian using our discrete variable representation (DVR) based parallel code, PDVR3D, a...
متن کاملAb initio spectroscopy of D 2 H Q near dissociation
Extensive calculations for the vibrational band origins of D2H þ up to dissociation are presented. Due to the high density of vibrational states near dissociation, huge basis sets needed to be used as well as massively parallel computers. We have found 1209 A1 and 1078 B1 bound states, some of which display long-range features, which are analysed in detail. The calculations were performed withi...
متن کاملLocal adiabatic mixing of Kramers pairs of Majorana bound states.
We consider Kramers pairs of Majorana bound states under adiabatic time evolution. This is important for the prospects of using such bound states as parity qubits. We show that local adiabatic perturbations can cause a rotation in the space spanned by the Kramers pair. Hence, the quantum information is unprotected against local perturbations, in contrast to the case of single localized Majorana...
متن کاملA New Lower Bound for Flexible Flow Shop Problem with Unrelated Parallel Machines
Flexible flow shop scheduling problem (FFS) with unrelated parallel machines contains sequencing in flow shop where, at any stage, there exists one or more processors. The objective consists of minimizing the maximum completion time. Because of NP-completeness of FFS problem, it is necessary to use heuristics method to address problems of moderate to large scale problem. Therefore, for assessme...
متن کاملHeuristic approach to solve hybrid flow shop scheduling problem with unrelated parallel machines
In hybrid flow shop scheduling problem (HFS) with unrelated parallel machines, a set of n jobs are processed on k machines. A mixed integer linear programming (MILP) model for the HFS scheduling problems with unrelated parallel machines has been proposed to minimize the maximum completion time (makespan). Since the problem is shown to be NP-complete, it is necessary to use heuristic methods to ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2000