01408nas a2200181 4500008004100000022001400041245008000055210006900135260012500204300001100329490000800340520068800348100001801036700001601054700001901070700002301089856011401112 2007 eng d a0021-960600aElectronic structure of spherical quantum dots using coupled cluster method0 aElectronic structure of spherical quantum dots using coupled clu aCIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScSEP a1147080 v1273 a

2, 6, 12, and 20 electron quantum dots have been studied using coupled cluster at singles and doubles level and extensive multireference coupled cluster (MRCC) method. A Fock-space version of MRCC (FSMRCC) containing single hole-particle excited determinants has been used to calculate low-lying excited states of the above system. The ionization potential and electron affinity are also calculated. The effect of correlation energy on excitation energy and charge density is shown by calculating them at the high density region (low value of density parameter r(s)) and at the low density region (high value of density parameter r(s)). (c) 2007 American Institute of Physics.

1 aHeidari, Ideh1 aPal, Sourav1 aPujari, B., S.1 aKanhere, Dilip, G. uhttps://library.ncl.res.in/content/electronic-structure-spherical-quantum-dots-using-coupled-cluster-method-001835nas a2200193 4500008004100000022001400041245009700055210006900152260007100221300001600292490000800308520110200316100001801418700001501436700001801451700002201469700002301491856012701514 2011 eng d a1089-563900aGrowth and structural properties of Mg-N (N=10-56) clusters: density functional theory study0 aGrowth and structural properties of MgN N1056 clusters density f a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcNOV a12307-123140 v1153 a

Using the minima hopping global geometry optimization method on density functional potential energy surface, we have studied the structural and electronic properties of magnesium clusters for a size range of Mg-N where N = 10-56. Our exhaustive search reveals that most of our global minima are nonsymmetric in the size range above N = 20. We elucidate the evolutionary trend of the entire series and present more details about the peculiar growth of the clusters. For N> 20, it is possible to divide the cluster into two regions: the core region and the surface region. It turns out that the growth follows a peculiar cyclic pattern where the core and surface grow alternatively. The surface energy, as a function of number of atoms shows a clear signature as the number of atoms in the core increases by one. We have also carried out stability analysis and the stable sizes(magic numbers) agree very well with the experimental magic numbers reported by Diederich [J. Chem. Phys. 2011, 134, 124302]. We point out the similarities and differences between our results and sodium clusters.

1 aHeidari, Ideh1 aDe, Sandip1 aGhazi, S., M.1 aGoedecker, Stefan1 aKanhere, Dilip, G. uhttps://library.ncl.res.in/content/growth-and-structural-properties-mg-n-n10-56-clusters-density-functional-theory-study-001375nas a2200181 4500008004100000022001400041245009200055210006900147260007300216300001200289490000800301520068400309100001800993700001801011700001601029700002301045856012501068 2013 eng d a0009-261400aPolarizability of few electron quantum dots: extended coupled-cluster response approach0 aPolarizability of few electron quantum dots extended coupledclus aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcJAN a263-2670 v5553 a

The dipole polarizability is studied for few electron quantum dots using extended coupled cluster linear response method (ECCLR). The polarizability of pure parabolic quantum dots depends only on the number of electrons and the parabolic confinement strength. We added impurity in a GAUSSIAN form to the external parabolic potential and used ECCLR to calculate polarizability. To examine the effect of external potential, we changed the parabolic confinement to square-well and repeated all calculations. We mainly looked at eigenvalue spectrum and charge density specially when the system shifts towards lower density regions. (C) 2012 Elsevier B. V. All rights reserved.

1 aHeidari, Ideh1 aVaval, Nayana1 aPal, Sourav1 aKanhere, Dilip, G. uhttps://library.ncl.res.in/content/polarizability-few-electron-quantum-dots-extended-coupled-cluster-response-approach-0