Journal ArticleDOI
Calculation of Matrix Elements for One‐Dimensional Quantum‐Mechanical Problems
A. S. Dickinson,P. R. Certain +1 more
TLDR
Matrix elements calculation for one dimensional quantum-mechanical problems using transformation theory using matrix elements was studied in this paper, where transformation theory was used to solve the problem of matrix elements calculation.Abstract:
Matrix elements calculation for one dimensional quantum-mechanical problems using transformation theoryread more
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Parallel implementation of efficient preconditioned linear solver for grid-based applications in chemical physics: I: Block Jacobi diagonalization
Wenwu Chen,Bill Poirier +1 more
TL;DR: Results indicate that the block Jacobi routines scale remarkably well on parallel computing platforms, and should remain effective over tens of thousands of nodes.
Journal ArticleDOI
Beyond Born-Oppenheimer spectroscopic study for the C state of LiH
F. Gemperle,F. X. Gadea +1 more
TL;DR: In this paper, a theoretical analysis of the C state of LiH using eight diabatic or adiabatic states of symmetry 1Σ beyond the Born-Oppenheimer approximation was performed.
Journal ArticleDOI
Vibrational dynamics of the CH4·F- complex.
TL;DR: Comparing the converged MCTDH results for localized vibrational excitations with existing results obtained by normal-mode-based (truncated) vibrational configuration interaction calculations, significantly lower frequencies are found for excitations in the intermolecular modes.
Journal ArticleDOI
Full configuration interaction pseudopotential determination of the ground-state potential energy curves of Li2 and LiH
A M Maniero,Paulo H. Acioli +1 more
TL;DR: In this paper, a full configuration interaction (CI) with a norm-conserving pseudopotential procedure to determine potential energy surfaces is proposed, and the potentiality and possible sources of inaccuracies of the methodology are given in terms of its application to the generation of the ground-state potential energy curves of the LiH and Li2 molecules.
Journal ArticleDOI
Accurate and highly efficient calculation of the highly excited pure OH stretching resonances of O(1D)HCl, using a combination of methods.
Wensheng Bian,Bill Poirier +1 more
TL;DR: Using a combination of new methods, this work is able to compute the same resonance states to higher accuracy with a basis less than half the size, using only a few hundred iterations-although the CPU cost per iteration is substantially greater.
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