01566nas a2200169   4500008004100000022001400041245019600055210006900251260007300320300001200393490000800405520079500413100002301208700001601231700002501247856012401272       2011                        eng d  a0009-261400aValidation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability0 aValidation and application of auxiliary density perturbation the  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcJUL  a185-1900 v5103 a<p>Recently, two non-iterative approaches have been proposed to calculate response properties within density functional theory (DFT). These approaches are auxiliary density perturbation theory (ADPT) and the non-iterative approach to the coupled-perturbed Kohn-Sham (NIA-CPKS) method. Though both methods are non-iterative, they use different techniques to obtain the perturbed Kohn-Sham matrix. In this Letter, for the first time, both of these two independent methods have been used for the calculation of dipole-quadrupole polarizabilities. To validate these methods, three tetrahedral molecules viz., P-4; CH4 and adamantane (C10H16) have been used as examples. The comparison with MP2 and CCSD proves the reliability of the methodology. (C) 2011 Elsevier B. V. All rights reserved.</p>1 aShedge, Sapana, V.1 aPal, Sourav1 aKoester, Andreas, M.  uhttps://library.ncl.res.in/content/validation-and-application-auxiliary-density-perturbation-theory-and-non-iterative-001578nas a2200169   4500008004100000022001400041245012000055210006900175260007300244300001200317490000800329520087600337100002301213700001601236700002501252856013101277       2012                        eng d  a0009-261400aTheoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P-4 and adamantane0 aTheoretical study of frequency and temperature dependence of dip  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcNOV  a146-1500 v5523 a<p>The frequency and temperature dependence of dipole-quadrupole polarizability of tetrahedral P-4 and adamantane molecules have been studied using first-principle all-electron density functional theory calculation. The recently developed time-dependent auxiliary density functional theory is extended for the calculation of dynamic dipole-quadrupole polarizabilities. Temperature effects are incorporated by Born-Oppenheimer molecular dynamics (BOMD) simulations recorded up to 100 ps. The dynamic dipole-quadrupole polarizabilities are calculated along these trajectories. The frequency and temperature effects can be significant for the accurate calculation of dipole-quadrupole polarizability. We have also identified the main reason for the observed discrepancy between experiment and theory in the case of adamantane. (c) 2012 Elsevier B.V. All rights reserved.</p>1 aShedge, Sapana, V.1 aPal, Sourav1 aKoester, Andreas, M.  uhttps://library.ncl.res.in/content/theoretical-study-frequency-and-temperature-dependence-dipole-quadrupole-polarizability-p-000782nas a2200193   4500008004100000022001400041245012500055210006900180260007300249300001200322490000800334100002200342700001800364700001600382700002800398700002500426700002500451856011200476       2015                        eng d  a0009-261400aSystematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities (vol 635, pg 168, 2015)0 aSystematic comparison of DFT and CCSD dipole moments polarizabil  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcSEP  a228-2290 v6361 aKarne, Anagha, S.1 aVaval, Nayana1 aPal, Sourav1 aVasquez-Perez, Jose, M.1 aKoester, Andreas, M.1 aCalaminici, Patrizia  uhttps://library.ncl.res.in/content/systematic-comparison-dft-and-ccsd-dipole-moments-polarizabilities-and-101619nas a2200205   4500008004100000022001400041245010100055210006900156260007300225300001200298490000800310520084900318100002201167700001801189700001601207700002801223700002501251700002501276856011201301       2015                        eng d  a0009-261400aSystematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities0 aSystematic comparison of DFT and CCSD dipole moments polarizabil  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcAUG  a168-1730 v6353 a<p>A comparative study of dipole moments, polarizabilities and hyperpolarizabilities of 16 different molecules is performed employing two completely different theoretical approaches namely, density functional theory (DFT) and coupled cluster singles and doubles (CCSD). Both methods include electron correlation. The CCSD method is more accurate but highly expensive. DFT with auxiliary density allows non-iterative solutions which is computational advantage and useful for large molecules. Dipole moments and polarizability calculations from DFT are in very good agreement with CCSD calculations. However, negative hyperpolarizability values from DFT differ significantly from their CCSD counterparts, whereas positive hyperpolarizabilities show reasonable agreement between these methodologies. (C) 2015 Elsevier B.V. All rights reserved.</p>1 aKarne, Anagha, S.1 aVaval, Nayana1 aPal, Sourav1 aVasquez-Perez, Jose, M.1 aKoester, Andreas, M.1 aCalaminici, Patrizia  uhttps://library.ncl.res.in/content/systematic-comparison-dft-and-ccsd-dipole-moments-polarizabilities-and-2