MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces

MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces.

We present significant algorithmic improvements to a recently proposed direct quantum dynamics method, based upon combining well established grid-based quantum dynamics approaches and expansions of the potential energy operator in terms of a weighted sum of Gaussian functions. Specifically, using a sum of low-dimensional Gaussian functions to represent the potential energy surface (PES), combin...

Multidimensional Quantum Dynamics: MCTDH Theory and Applications

the effect of lexically based language teaching (lblt) on vocabulary learning among iranian pre-university students

هدف پژوهش حاضر بررسی تاثیر روش تدریس واژگانی (واژه-محور) بر یادگیری لغات در بین دانش آموزان دوره پیش دانشگاهی است. بدین منظور دو گروه از دانش آموزان دوره پیش دانشگاهی (شصت نفر) که در سال تحصیلی 1389 در شهرستان نور آباد استان لرستان مشغول به تحصیل بودند انتخاب شده و به صورت قراردادی گروه آزمایش و گواه در نظر گرفته شدند. در ابتدا به منظور اطمینان یافتن از میزان همگن بودن دو گروه از دانش واژگان، آ...

Quantum and Classical Vibrational Relaxation Dynamics of N -Methylacetamide on Ab Initio Potential Energy Surfaces

Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, quartic force fields of isolated N-methylacetamide are constructed. Taking into account 24 vibrational degrees of freedom, the model is employed to perform numerically exact vibrational configuration interaction calculations of the vibrational energy relaxation of the amide I mode. It is found that the energy tran...

Ab initio computed diabatic potential energy surfaces of OH-HCl.

The two four-dimensional diabatic potential energy surfaces (DPESs) for OH-HCl are computed that correlate with the twofold degenerate (2)Pi ground state of the free OH radical. About 20 000 points on the surface are obtained by the ab initio coupled-cluster and multi-reference configuration interaction methods. Analytic forms for the diabatic potential energy surfaces are derived as expansions...