TY - JOUR
T1 - Extension of energy density analysis to periodic boundary condition calculation
T2 - Evaluation of locality in extended systems
AU - Nakai, Hiromi
AU - Kurabayashi, Yuji
AU - Katouda, Michio
AU - Atsumi, Teruo
N1 - Funding Information:
Some of the calculations were performed at the Research Center for Computational Science (RCCS) of the Okazaki Research Facilities, National Institute of Natural Science (NINS). This study was partially supported by a Grant-in-Aid for Exploratory Research “KAKENHI 16655010” from the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), and by the 21st-Century Center Of Excellence (21COE) “Practical Nano-Chemistry” from MEXT, and by a Waseda University Grant for Special Research Projects.
PY - 2007/4/11
Y1 - 2007/4/11
N2 - Energy density analysis (EDA), which partitions the total energy of a molecular system into atomic energy densities, has been proposed in order to analyze local energy changes. This study extends the formulation of the EDA technique to extended systems, of which electronic structures are calculated under the periodic boundary condition; i.e., PBC-EDA. Numerical applications to MgO(1 0 0) and (m10) (m = 1-6) surfaces confirm the reliability and usefulness of PBC-EDA. In particular, site-dependent atomization energies evaluated by PBC-EDA are clarified to be important in comparing with bulk properties and in examining stability and/or reactivity of surface sites.
AB - Energy density analysis (EDA), which partitions the total energy of a molecular system into atomic energy densities, has been proposed in order to analyze local energy changes. This study extends the formulation of the EDA technique to extended systems, of which electronic structures are calculated under the periodic boundary condition; i.e., PBC-EDA. Numerical applications to MgO(1 0 0) and (m10) (m = 1-6) surfaces confirm the reliability and usefulness of PBC-EDA. In particular, site-dependent atomization energies evaluated by PBC-EDA are clarified to be important in comparing with bulk properties and in examining stability and/or reactivity of surface sites.
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U2 - 10.1016/j.cplett.2007.02.054
DO - 10.1016/j.cplett.2007.02.054
M3 - Article
AN - SCOPUS:33947499960
SN - 0009-2614
VL - 438
SP - 132
EP - 138
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -