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Quasirandom distributed Gaussian bases for bound problems

机译:拟定问题的拟随机分布高斯基

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We introduce quasirandom distributed Gaussian bases (QDGB) that are well suited for boundproblems. The positions of the basis functions are chosen quasirandomly while their widths and density are functions of the potential. The basis function overlap and kinetic energy matrix elements are analytical. The potential energy matrix elements are accurately evaluated using few-point quadratures, since the Gaussian basis functions are localized. The resulting QDGB can be easily constructed and is shown to be accurate and efficient for eigenvalue calculation for several multidimensional model vibrational problems. As more demanding examples, we used a 2D QDGB-DVR basis to calculate the lowest 400 or so energy levels of the water molecule for zero total angular momentum to sub-wave-number precision. Finally, the lower levels of Ar3 and Ne3 were calculated using a symmetrized QDGB. The QDGB was shown to be accurate with a small basis.
机译:我们介绍了非常适合边界问题的拟随机分布的高斯基(QDGB)。基本函数的位置是准随机选择的,而其宽度和密度是势的函数。基函数重叠和动能矩阵元素都是解析性的。由于高斯基函数是局部的,因此可以使用小数点积分来精确评估势能矩阵元素。生成的QDGB可以轻松构造,并且对于几个多维模型振动问题的特征值计算而言,显示为准确有效。作为更苛刻的示例,我们使用2D QDGB-DVR计算零总角动量至子波数精度时水分子的最低400左右能级。最后,使用对称的QDGB计算出较低水平的Ar3和Ne3。 QDGB的准确性很小。

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