By including an external electric field in first-principles electronic structure calculations we are able to explore a variety of properties of atomic clusters. In this paper we briefly discuss the technique and present several recent examples of its use, including the polarizabilities of Si clusters, the IR spectra of hydrogenated Fe particles, and the Raman spectra of chalcogenide glasses. The common feature in all these applications is that they involve predictions of directly observable properties. The value of the electric field calculations is thus that they produce a closer link between theory and experimental measurements.
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Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA
Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USATRIUMF, 4004 Wesbrook Mall, Vancouver, BC V6T 2A3, Canada
Hagen, G.
Jansen, G. R.
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Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA
Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USATRIUMF, 4004 Wesbrook Mall, Vancouver, BC V6T 2A3, Canada
Jansen, G. R.
Orlandini, G.
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Univ Trento, Dipartimento Fis, Via Sommarive 14, I-38123 Trento, Italy
TIFPA, Ist Nazl Fis Nucl, Via Sommarive 14, I-38123 Trento, ItalyTRIUMF, 4004 Wesbrook Mall, Vancouver, BC V6T 2A3, Canada
Orlandini, G.
Papenbrock, T.
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Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA
Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USATRIUMF, 4004 Wesbrook Mall, Vancouver, BC V6T 2A3, Canada
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Yanshan Univ, Ctr High Pressure Sci, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R ChinaYanshan Univ, Ctr High Pressure Sci, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R China
Yuan, Zhikang
Hao, Lingjuan
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Yanshan Univ, Ctr High Pressure Sci, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R ChinaYanshan Univ, Ctr High Pressure Sci, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R China
Hao, Lingjuan
Ling, Feifei
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Yanshan Univ, Ctr High Pressure Sci, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R ChinaYanshan Univ, Ctr High Pressure Sci, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R China
Ling, Feifei
Yu, Dongli
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Yanshan Univ, Ctr High Pressure Sci, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R ChinaYanshan Univ, Ctr High Pressure Sci, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R China
机构:
S China Univ Technol, Coll Light Ind & Food Sci, Guangzhou 510640, Guangdong, Peoples R ChinaS China Univ Technol, Coll Light Ind & Food Sci, Guangzhou 510640, Guangdong, Peoples R China
Liu Yan-yan
Zeng Xin-an
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S China Univ Technol, Coll Light Ind & Food Sci, Guangzhou 510640, Guangdong, Peoples R ChinaS China Univ Technol, Coll Light Ind & Food Sci, Guangzhou 510640, Guangdong, Peoples R China
Zeng Xin-an
Han Zhong
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S China Univ Technol, Coll Light Ind & Food Sci, Guangzhou 510640, Guangdong, Peoples R China
Monash Univ, Fac Engn, Dept Chem Engn, Clayton, Vic 3800, AustraliaS China Univ Technol, Coll Light Ind & Food Sci, Guangzhou 510640, Guangdong, Peoples R China