{"id":186,"date":"2017-01-30T23:52:38","date_gmt":"2017-01-30T14:52:38","guid":{"rendered":"http:\/\/sugino.issp.u-tokyo.ac.jp\/?page_id=186"},"modified":"2024-08-18T08:51:03","modified_gmt":"2024-08-18T08:51:03","slug":"research","status":"publish","type":"page","link":"https:\/\/sugino.issp.u-tokyo.ac.jp\/?page_id=186","title":{"rendered":"Older Researches"},"content":{"rendered":"\n

\u8868\u9762\u30fb\u754c\u9762\u7269\u7406<\/h4>\n\n\n\n

Hydrogen Adsorption on Pt(111) Revisited from Random Phase Approximation: L. Yan, Y. Sun, Y. Yamamoto, S. Kasamatsu, I. Hamada, and O. Sugino, J. Chem. Phys. 149, 164702 (2018).<\/strong><\/p>\n\n\n\n

\u767d\u91d1\u4e0a\u306e\u6c34\u7d20\u5438\u7740\u306e\u554f\u984c\u306f\u3001\u307e\u3060\u6c7a\u7740\u304c\u3064\u3044\u3066\u3044\u306a\u3044\u91cd\u8981\u554f\u984c\u3067\u3059\u3002\u305d\u306e\u91cd\u8981\u6027\u306f\u3001\u6c34\u7d20\u304c\u3069\u3053\u306b\u3044\u308b\u306e\u304b\uff08top\u30b5\u30a4\u30c8\u3001fcc\u30b5\u30a4\u30c8, hcp\u30b5\u30a4\u30c8\uff09\u3069\u306e\u4f4d\u5438\u7740\u3057\u3066\u308b\u306e\u304b\uff08\u88ab\u8986\u7387\uff09\u304c\u9055\u3046\u3068\u3001\u71c3\u6599\u96fb\u6c60\u53cd\u5fdc\u3084\u89e6\u5a92\u53cd\u5fdc\u306b\u5927\u304d\u306a\u9055\u3044\u304c\u751f\u3058\u308b\u3053\u3068\u306b\u8d77\u56e0\u3057\u3066\u3044\u307e\u3059\u3002\u6c7a\u7740\u3057\u3066\u3044\u306a\u3044\u306e\u306f\u3001\uff08\u5ba4\u6e29\u306b\u5bfe\u5fdc\u3059\u308b\u30a8\u30cd\u30eb\u30ae\u30fc\u304c26 meV\u3067\u3059\u304c\uff09\u300126 meV\u306e\u7cbe\u5ea6\u304c\u51fa\u305b\u308b\u3088\u3046\u306a\u7406\u8ad6\u8a08\u7b97\u3092\u884c\u3046\u306e\u304c\u304b\u306a\u308a\u5927\u5909\u3060\u304b\u3089\u3067\u3059\u3002\u305d\u3053\u3067\u3001\u76ee\u4e0b\u306e\u3068\u3053\u308d\u6700\u3082\u9ad8\u3044\u7cbe\u5ea6\u304c\u671f\u5f85\u3055\u308c\u308bRPA\u3068\u3088\u3070\u308c\u308b\u5bc6\u5ea6\u6c4e\u95a2\u6570\u8a08\u7b97\u3092\u3001\u7d30\u5fc3\u306e\u6ce8\u610f\u3092\u6255\u3063\u3066\u884c\u3044\u307e\u3057\u305f\u3002\u8a08\u7b97\u306e\u7d50\u679c\u3001top\u30b5\u30a4\u30c8\u306e\u6c34\u7d20\u3068fcc\u30b5\u30a4\u30c8\u306e\u6c34\u7d20\u306f\u5171\u5b58\u3059\u308b\u3068\u3044\u3046\u3001\u5f93\u6765\u306e\u8a08\u7b97\u4e88\u6e2c\u3068\u306f\u7570\u306a\u308b\u7d50\u679c\u304c\u5f97\u3089\u308c\u307e\u3057\u305f\u3002\u3053\u306e\u7d50\u679c\u306f\u3001\u5b9f\u9a13\u7d50\u679c\u3092\u826f\u304f\u8aac\u660e\u3059\u308b\u3082\u306e\u3067\u3042\u308a\u3001\u53cd\u5fdc\u6a5f\u69cb\u306e\u89e3\u660e\u306b\u3068\u3063\u3066\u91cd\u8981\u306a\u4e00\u6b69\u3068\u306a\u308b\u3068\u8003\u3048\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n

Nuclear quantum effect for hydrogen adsorption on Pt(111): L Yan, Y. Yamamoto, M. Shiga, and O. Sugino, Phys. Rev. B 101, 165414 (2020).<\/strong><\/p>\n\n\n\n

\u4e0a\u8a18\u306e\u8ad6\u6587\u306e\u7d9a\u5831\u3002\u6c34\u7d20\u306f\u6700\u3082\u8efd\u3044\u5143\u7d20\u3067\u3042\u308a\u3001\u91cf\u5b50\u52b9\u679c\u304c\u7121\u8996\u3067\u304d\u307e\u305b\u3093\u3002\u904e\u53bb\u306e\u7814\u7a76\u3067\u306f\u88ab\u8986\u7387\u304c\u5c0f\u3055\u3044\u6642\u306e\u6c34\u7d20\u539f\u5b50\u306f\u91cf\u5b50\u52b9\u679c\u306b\u3088\u308a\u975e\u5c40\u5728\u5316\u3057\u3066\u3044\u308b\u3053\u3068\u304c\u793a\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u88ab\u8986\u7387\u304c\u9ad8\u304f\u306a\u308b\u3068\u3001\u304a\u4e92\u3044\u306e\u53cd\u767a\u529b\u306e\u305f\u3081\u3001\u5c40\u5728\u5316\u3057\u3066\u7d30\u5bc6\u69cb\u9020\u3092\u3068\u308b\u3068\u3044\u3046\u591a\u4f53\u7cfb\u7279\u6709\u306e\u73fe\u8c61\u304c\u73fe\u308c\u308b\u3053\u3068\u304c\u671f\u5f85\u3055\u308c\u307e\u3059\u3002\u305d\u306e\u88ab\u8986\u7387\u306b\u3088\u308b\u5909\u5316\u3092\u7b2c\u4e00\u539f\u7406\u7d4c\u8def\u7a4d\u5206\u6cd5\u306b\u57fa\u3065\u304f\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u304b\u3089\u793a\u3057\u3001\u305d\u306e\u7d50\u679c\u3092\u683c\u5b50\u6a21\u578b\u306b\u57fa\u3065\u304d\u89e3\u6790\u3057\u307e\u3057\u305f\u3002\u3053\u306e\u5909\u5316\u306f\u3001\u6c34\u7d20\u539f\u5b50\u306e\u4f4d\u7f6e\u3084\u5438\u7740\u69cb\u9020\u306b\u306f\u6e96\u5b89\u5b9a\u306a\u3082\u306e\u304c\u8907\u6570\u5b58\u5728\u3059\u308b\u305f\u3081\u3001\u8208\u5473\u6df1\u3044\u5909\u5316\u3092\u3059\u308b\u3053\u3068\u304c\u5224\u660e\u3057\u307e\u3057\u305f\u3002\u3053\u306e\u8a08\u7b97\u7d50\u679c\u306f\u3001\u3053\u308c\u307e\u3067\u89e3\u91c8\u304c\u56f0\u96e3\u306a\u5b9f\u9a13\u7d50\u679c\u3092\u8aac\u660e\u3059\u308b\u306e\u306b\u5f79\u7acb\u3061\u307e\u3059\u3002<\/p>\n\n\n\n

\u52b1\u8d77\u72b6\u614b<\/h4>\n\n\n\n

Optical properties of six isomers of three dimensionally delocalized pi-conjugated carbon nanocage: Y. Noguchi, D. Hirose, and O. Sugino, Euro. Phys. J. B 91, 125 (2018).<\/strong><\/p>\n\n\n\n

\u304a\u308f\u3093\u578b\u306e\u5f62\u72b6\u3092\u6301\u3064\u70ad\u7d20\u30ca\u30ce\u30b1\u30fc\u30b8\u304c\u6700\u8fd1\u5408\u6210\u3055\u308c\u307e\u3057\u305f\u304c\u3001\u305d\u306e\u69cb\u9020\u304c\u308f\u304b\u3063\u3066\u3044\u307e\u305b\u3093\u3002\u305d\u3053\u3067\u3001\uff16\u3064\u306e\u5019\u88dc\u3068\u306a\u308b\u69cb\u9020\u306b\u5bfe\u3057\u3066\u3001\u52b1\u8d77\u30b9\u30da\u30af\u30c8\u30eb\u3092\u8a08\u7b97\u3057\u3066\u30b9\u30da\u30af\u30c8\u30eb\u5f62\u72b6\u3092\u5b9f\u9a13\u3068\u6bd4\u8f03\u3059\u308b\u3053\u3068\u306b\u3088\u308a\u3001\u3069\u306e\u69cb\u9020\u304c\u73fe\u308c\u3066\u3044\u308b\u306e\u304b\u3092\u8abf\u3079\u307e\u3057\u305f\u3002\u3053\u306e\u3088\u3046\u306b\u3057\u3066\u63a8\u5b9a\u3055\u308c\u305f\u69cb\u9020\u306f\u3001\u4e88\u60f3\u306b\u53cd\u3057\u3066\u3001\u771f\u7a7a\u4e2d\u3067\u306f\u6700\u3082\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u9ad8\u3044\uff08\u4e0d\u5b89\u5b9a\u306a\uff09\u3082\u306e\u3067\u3042\u308b\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3057\u305f\u3002\u3053\u306e\u3053\u3068\u306f\u3001\u70ad\u7d20\u30ca\u30ce\u30b1\u30fc\u30b8\u304c\u6eb6\u5a92\u306e\u4e2d\u306b\u5b58\u5728\u3057\u3066\u3044\u308b\u3053\u3068\u3092\u3042\u3089\u308f\u306b\u8003\u3048\u306a\u3044\u3068\u3001\u69cb\u9020\u304c\u308f\u304b\u3089\u306a\u3044\u3053\u3068\u3092\u793a\u3057\u3066\u3044\u307e\u3059\u3002\u306a\u304a\u70ad\u7d20\u30ca\u30ce\u30b1\u30fc\u30b8\u306f\u3001\u70ad\u7d20198\u539f\u5b50\u304b\u3089\u306a\u308b\u30af\u30e9\u30b9\u30bf\u3067\u3067\u3059\u3002\u672c\u7814\u7a76\u306f\u3001\u3053\u306e\u898f\u6a21\u306e\u539f\u5b50\u6570\u306b\u5bfe\u3057\u3066\u5b9f\u969b\u306b\u30b0\u30ea\u30fc\u30f3\u95a2\u6570\u304c\u8a08\u7b97\u3067\u304d\u308b\u304b\u3069\u3046\u304b\u306b\u6311\u6226\u3059\u308b\u3068\u3044\u3046\u52d5\u6a5f\u3067\u884c\u308f\u308c\u305f\u3082\u306e\u3067\u3042\u308a\u3001\u3053\u306e\u8a08\u7b97\u7d50\u679c\u306f\u3001\u8a08\u7b97\u30d7\u30ed\u30b0\u30e9\u30e0\u306e\u4e16\u754c\u6700\u5927\u7d1a\u306e\u52b9\u7387\u6027\u3092\u30a2\u30d4\u30fc\u30eb\u3059\u308b\u3082\u306e\u306b\u306a\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n

High-Lying Triplet Excitons of Thermally Activated Delayed Fluorescence Molecules: Y. Noguchi and O. Sugino, J. Phys. Chem. Phys. C 121, 20687\u201320695 (2017).<\/strong><\/p>\n\n\n\n

TADF(\u71b1\u6d3b\u6027\u5316\u9045\u5ef6\u86cd\u5149\u904e\u7a0b)\u306f\u9ad8\u6027\u80fd\u86cd\u5149\u6709\u6a5fEL\u7d20\u5b50\u3068\u3057\u3066\u6ce8\u76ee\u3092\u6d74\u3073\u3066\u3044\u307e\u3059\u3002\u30b9\u30d4\u30f3\uff13\u91cd\u9805\u3092\u6301\u3064\u52b1\u8d77\u5b50\u3092\u30b9\u30d4\u30f3\uff11\u91cd\u9805\u306b\u9077\u79fb\u3055\u305b\u308b\u3053\u3068\u306b\u3088\u308a\u5185\u90e8\u91cf\u5b50\u52b9\u7387100%\u3092\u9054\u6210\u3057\u3066\u3044\u308b\u9a5a\u304f\u3079\u304d\u7d20\u5b50\u3067\u3059\u3002\u30b9\u30d4\u30f3\u591a\u91cd\u9805\u9593\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u5dee\u304c\u5c0f\u3055\u3044\u3053\u3068\u304c\uff0c\u3053\u306e\u9077\u79fb\u304c\u8d77\u3053\u308b\u305f\u3081\u306e\u6761\u4ef6\u3067\u3059\u3002TADF\u3068\u3057\u3066\u5019\u88dc\u3068\u306a\u3063\u3066\u3044\u308b\u7269\u8cea\u3092\u7b2c\u4e00\u539f\u7406\u7684\u306b\u8a08\u7b97\u3057\uff0c\u305d\u306e\u6761\u4ef6\u3092\u6e80\u305f\u3059\u304b\u3069\u3046\u304b\u3092\u8abf\u3079\u305f\u306e\u304c\u672c\u8ad6\u6587\u3067\u3059\u3002<\/p>\n\n\n\n

Molecular size insensitivity of optical gap of [n] cycloparaphenylenes (n= 3-16): Y. Noguchi and O. Sugino, J. Chem. Phys. 146, 144304 (2017).<\/strong><\/p>\n\n\n\n

Cycloparaphenylene (CPP)\u3068\u3088\u3070\u308c\u308b\u6700\u3082\u77ed\u3044\u30ab\u30fc\u30dc\u30f3\u30ca\u30ce\u30c1\u30e5\u30fc\u30d6\u304c\u6700\u8fd1\u5408\u6210\u3055\u308c\u3001\u305d\u306e\u52b1\u8d77\u72b6\u614b\u3092\u591a\u4f53\u30b0\u30ea\u30fc\u30f3\u95a2\u6570\u3067\u8abf\u3079\u305f\u306e\u304c\u3053\u306e\u8ad6\u6587\u3067\u3059\u3002\u3053\u306e\u30ca\u30ce\u30c1\u30e5\u30fc\u30d6\u306e\u76f4\u5f84\uff08\u30b5\u30a4\u30ba\uff09\u304c\u5927\u304d\u304f\u306a\u308b\u306b\u3064\u308c\u3066\u6ce2\u52d5\u95a2\u6570\u306e\u7279\u5fb4\u306f\u5206\u5b50\u7684\u306a\u3082\u306e\u304b\u3089\u30d0\u30eb\u30af\u7684\u306a\u3082\u306e\u306b\u5909\u5316\u3059\u308b\u304c\u3001\u30b5\u30a4\u30ba\u3068\u5171\u306b\u69cb\u9020\u3082\u5909\u5316\u3059\u308b\u306e\u3067\u52b1\u8d77\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u30b5\u30a4\u30ba\u4f9d\u5b58\u6027\u306f\u898b\u304b\u3051\u4e0a\u5c0f\u3055\u304f\u306a\u308b\u3053\u3068\u3092\u8aac\u660e\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n

Quantitative characterization of exciton from GW+Bethe-Salpeter calculation D. Hirose, Y. Noguchi, and O. Sugino: J. Chem. Phys. 146, 044303 (2017).<\/strong><\/p>\n\n\n\n

\u52b1\u8d77\u72b6\u614b\uff08\u30a8\u30ad\u30b7\u30c8\u30f3\uff09\u306b\u306f\u5c40\u6240\u7684(Frenkel)\u306a\u3082\u306e\u3068\u96fb\u8377\u5206\u96e2\u578b(Wannier-Mott)\u3001\u30ea\u30c9\u30d9\u30eb\u30af\u578b\u304c\u3042\u308b\u3053\u3068\u304c\u77e5\u3089\u308c\u3066\u3044\u307e\u3059\u304c\u3001\u3053\u308c\u3089\u3092\u5b9a\u91cf\u7684\u306b\u8b58\u5225\u3059\u308b\u65b9\u6cd5\u306f\u77e5\u3089\u308c\u3066\u3044\u307e\u305b\u3093\u3067\u3057\u305f\u3002\u305d\u3053\u3067\u3001\u305d\u308c\u305e\u308c\u306e\u30a8\u30ad\u30b7\u30c8\u30f3\u306e\u7279\u5fb4\u91cf\u3092\u591a\u4f53\u30b0\u30ea\u30fc\u30f3\u95a2\u6570\u306b\u57fa\u3065\u3044\u3066\u4e0e\u3048\u3001\u305d\u308c\u3092\u7528\u3044\u3066\u30a8\u30ad\u30b7\u30c8\u30f3\u3092\u8b58\u5225\u3059\u308b\u65b9\u6cd5\u3092\u63d0\u5531\u3057\u307e\u3057\u305f\u3002\u3053\u308c\u306b\u3088\u3063\u3066\u69d8\u3005\u306a\u7269\u8cea\u306b\u5bfe\u3059\u308b\u8a08\u7b97\u3092\u30c7\u30fc\u30bf\u30d9\u30fc\u30b9\u5316\u3059\u308b\u3053\u3068\u304c\u53ef\u80fd\u306b\u306a\u308a\u307e\u3059\u3002\u5c06\u6765\u7684\u306b\u306f\u539f\u5b50\u914d\u7f6e\u3068\u30a8\u30ad\u30b7\u30c8\u30f3\u306e\u6027\u8cea\u306e\u95a2\u4fc2\u3065\u3051\u3001\u3055\u3089\u306b\u306f\u8a98\u8d77\u767a\u5149\u3084\u592a\u967d\u96fb\u6c60\u6a5f\u80fd\u767a\u73fe\u306e\u305f\u3081\u306e\u7269\u8cea\u8a2d\u8a08\u3068\u3044\u3063\u305f\u3082\u306e\u306b\u3064\u306a\u304c\u308b\u3082\u306e\u3068\u8003\u3048\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n

\u7d71\u8a08\u7269\u7406\u5b66\u3068\u30a4\u30aa\u30cb\u30af\u30b9<\/h4>\n\n\n\n

“Insights Into Defect Arrangements in Y-Doped BaZrO3 From Large-Scale First-Principles Thermodynamic Sampling: Association, Repulsion, Percolation, and Trapping”, S Kasamatsu, O Sugino, T Ogawa, A Kuwabara, ChemRxiv (2020).<\/strong><\/p>\n\n\n\n

“Direct coupling of first-principles calculations with replica exchange Monte Carlo sampling of ion disorder in solids”, S Kasamatsu, O Sugino, J. Phys.: Condensed Matter 31, 085901 (2019).<\/strong><\/p>\n\n\n\n

\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u3068\u5206\u5b50\u52d5\u529b\u5b66\u8a08\u7b97\u3092\u7d50\u3073\u4ed8\u3051\u305f\u624b\u6cd5\u306f\u5b58\u5728\u3057\u307e\u3059\u304c\u3001\u30e2\u30f3\u30c6\u30ab\u30eb\u30ed\u8a08\u7b97\u3068\u76f4\u63a5\u7d50\u3073\u4ed8\u3051\u305f\u624b\u6cd5\u306f\u5b58\u5728\u3057\u307e\u305b\u3093\u3067\u3057\u305f\u3002\u305d\u306e\u624b\u6cd5\u3092\u958b\u767a\u3057\u3001\u30a4\u30aa\u30f3\u6027\u7d50\u6676\u306e\u7d71\u8a08\u7684\u6027\u8cea\u3092\u660e\u3089\u304b\u306b\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3057\u305f\u3002\u5f93\u6765\u306f\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u7d50\u679c\u3092\u57fa\u306b\u30e2\u30c7\u30eb\u3092\u4f5c\u6210\u3057\u3066\u9593\u63a5\u7684\u306b\u7d71\u8a08\u6027\u3092\u8b70\u8ad6\u3059\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3057\u305f\u304c\u3001\u305d\u308c\u304c\u5fc5\u8981\u306a\u304f\u306a\u3063\u305f\u305f\u3081\u306b\u3001\u8907\u96d1\u306a\u9178\u5316\u7269\u306b\u5bfe\u3057\u3066\u3082\u8a08\u7b97\u304c\u53ef\u80fd\u306b\u306a\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n

\u751f\u4f53\u7269\u8cea<\/h4>\n\n\n\n

“Reverse Stability of Oxyluciferin Isomers in Aqueous Solutions”: Y. Noguchi, M. Hiyama, M. Shiga, O. Sugino and H. Akiyama, J. Phys. Chem. B 120, 8776\u20138783 (2016).<\/strong><\/p>\n\n\n\n

“Photoabsorption Spectra of Aqueous Oxyluciferin Anions Elucidated by Explicit Quantum Solvent” Y Noguchi, M Hiyama, M Shiga, H Akiyama, O Sugino, J. Chem. Theory Comput. 15, 5474\u20135482 (2019).<\/strong><\/p>\n\n\n\n

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\u71c3\u6599\u96fb\u6c60\u96fb\u6975\u89e6\u5a92<\/h4>\n\n\n\n

“Scaling Relation of Oxygen Reduction Reaction Intermediates at Defective TiO2 Surfaces”, Y Yamamoto, S Kasamatsu, O Sugino, J. Phys. Chem. C 123, 19486\u201319492 (2019). <\/strong><\/p>\n\n\n\n

“Challenge of advanced low temperature fuel cells based on high degree of freedom of group 4 and 5 metal oxides”, A Ishihara, S Tominaka, S Mitsushima, H Imai, O Sugino, K Ota, Current Opinion in Electrochemistry 21, 234\u2013241 (2020).<\/strong><\/p>\n\n\n\n

\u8868\u9762\u7269\u7406\u306e\u5fdc\u7528\u3068\u3057\u3066\u71c3\u6599\u96fb\u6c60\u306e\u96fb\u6975\u89e6\u5a92\u306e\u7406\u8ad6\u4e88\u6e2c\u3092\u5b9f\u9a13\u3068\u9023\u643a\u3057\u3066\u884c\u3063\u3066\u3044\u307e\u3059\u3002\u6b21\u4e16\u4ee3\u71c3\u6599\u96fb\u6c60\u6750\u6599\u3068\u3057\u3066\u6ce8\u76ee\u3055\u308c\u3066\u3044\u308b\u30c1\u30bf\u30f3\u9178\u5316\u7269\u3001\u30b8\u30eb\u30b3\u30cb\u30a6\u30e0\u9178\u5316\u7269\u306b\u5bfe\u3057\u3066\u9178\u7d20\u9084\u5143\u53cd\u5fdc\u306e\u8a08\u7b97\u3092\u884c\u3044\u3001\u306a\u305c\u3053\u308c\u3089\u306e\u6750\u6599\u304c\u767d\u91d1\u3088\u308a\u3082\u512a\u308c\u3066\u3044\u308b\u306e\u304b\u3092\u660e\u3089\u304b\u306b\u3057\u307e\u3057\u305f\u3002\u8868\u9762\u306e\u6d3b\u6027\u5316\u306b\u306f\u6b20\u9665\u306e\u5c0e\u5165\u304c\u4e0d\u53ef\u6b20\u3067\u3059\u304c\u3001\u3069\u306e\u3088\u3046\u306a\u6b20\u9665\u304c\u6709\u52b9\u306a\u306e\u304b\u3092\u7406\u8ad6\u4e88\u6e2c\u3057\u307e\u3057\u305f\u3002\u305d\u306e\u7d50\u679c\u306b\u57fa\u3065\u304d\u5b9f\u9a13\u7684\u691c\u8a3c\u304c\u884c\u308f\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n

\u96fb\u5b50\u76f8\u95a2\uff08\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\uff09<\/h4>\n\n\n\n

“Completing density functional theory by machine-learning hidden messages from molecules”, R. Nagai, R. Akashi, and O. Sugino, npj Computational Materials, 6, 1\u20138 (2020).<\/strong><\/p>\n\n\n\n

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\u76f8\u8ee2\u79fb\u3001\u76f8\u56f3<\/h4>\n\n\n\n

First-principles description of van der Waals bonded spin-polarized systems using the vdW-DF+U method: Application to solid oxygen at low pressure, S. Kasamatsu, T. Kato, and O. Sugino, Phys. Rev. B 95, 235120 (2017).<\/strong><\/p>\n\n\n\n

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\u5206\u6975<\/h4>\n\n\n\n

First-principles investigation of polarization and ion conduction mechanisms in hydroxyapatite, S. Kasamatsu and O. Sugino, Phys. Chem. Chem. Phys. 20, 8744 (2018).<\/strong><\/p>\n\n\n\n

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\u8868\u9762\u30fb\u754c\u9762\u7269\u7406 Hydrogen Adsorption on Pt(111) Revisited from Random Phase Approximation: L. Yan, Y. Sun, Y. Yamamoto, S. Kasamatsu, I. Hamada, and O. Sugino, J. Chem. Phys. 149, 164702 (2018). \u767d\u91d1\u4e0a\u306e\u6c34\u7d20\u5438\u7740\u306e\u554f\u984c\u306f\u3001\u307e\u3060\u6c7a\u7740\u304c\u3064\u3044\u3066\u3044\u306a\u3044\u91cd\u8981\u554f\u984c\u3067\u3059\u3002\u305d\u306e\u91cd\u8981\u6027\u306f\u3001\u6c34\u7d20\u304c\u3069\u3053\u306b\u3044\u308b\u306e\u304b\uff08top\u30b5\u30a4\u30c8\u3001fcc\u30b5\u30a4\u30c8, hcp\u30b5\u30a4\u30c8\uff09\u3069\u306e\u4f4d\u5438\u7740\u3057\u3066\u308b\u306e\u304b\uff08\u88ab\u8986\u7387\uff09\u304c\u9055\u3046\u3068\u3001\u71c3\u6599\u96fb\u6c60\u53cd\u5fdc\u3084\u89e6\u5a92\u53cd\u5fdc\u306b\u5927\u304d\u306a\u9055\u3044\u304c\u751f\u3058\u308b\u3053\u3068\u306b\u8d77\u56e0\u3057\u3066\u3044\u307e\u3059\u3002\u6c7a\u7740\u3057\u3066\u3044\u306a\u3044\u306e\u306f\u3001\uff08\u5ba4\u6e29\u306b\u5bfe\u5fdc\u3059\u308b\u30a8\u30cd\u30eb\u30ae\u30fc\u304c26 meV\u3067\u3059\u304c\uff09\u300126 meV\u306e\u7cbe\u5ea6\u304c\u51fa\u305b\u308b\u3088\u3046\u306a\u7406\u8ad6\u8a08\u7b97\u3092\u884c\u3046\u306e\u304c\u304b\u306a\u308a\u5927\u5909\u3060\u304b\u3089\u3067\u3059\u3002\u305d\u3053\u3067\u3001\u76ee\u4e0b\u306e\u3068\u3053\u308d\u6700\u3082\u9ad8\u3044\u7cbe\u5ea6\u304c\u671f\u5f85\u3055\u308c\u308bRPA\u3068\u3088\u3070\u308c\u308b\u5bc6\u5ea6\u6c4e\u95a2\u6570\u8a08\u7b97\u3092\u3001\u7d30\u5fc3\u306e\u6ce8\u610f\u3092\u6255\u3063\u3066\u884c\u3044\u307e\u3057\u305f\u3002\u8a08\u7b97\u306e\u7d50\u679c\u3001top\u30b5\u30a4\u30c8\u306e\u6c34\u7d20\u3068fcc\u30b5\u30a4\u30c8\u306e\u6c34\u7d20\u306f\u5171\u5b58\u3059\u308b\u3068\u3044\u3046\u3001\u5f93\u6765\u306e\u8a08\u7b97\u4e88\u6e2c\u3068\u306f\u7570\u306a\u308b\u7d50\u679c\u304c\u5f97\u3089\u308c\u307e\u3057\u305f\u3002\u3053\u306e\u7d50\u679c\u306f\u3001\u5b9f\u9a13\u7d50\u679c\u3092\u826f\u304f\u8aac\u660e\u3059\u308b\u3082\u306e\u3067\u3042\u308a\u3001\u53cd\u5fdc\u6a5f\u69cb\u306e\u89e3\u660e\u306b\u3068\u3063\u3066\u91cd\u8981\u306a\u4e00\u6b69\u3068\u306a\u308b\u3068\u8003\u3048\u3066\u3044\u307e\u3059\u3002 Nuclear quantum effect for hydrogen adsorption on Pt(111): L Yan, Y. Yamamoto, M. Shiga, and O. Sugino, Phys. Rev. B 101, 165414 […]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-186","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/sugino.issp.u-tokyo.ac.jp\/index.php?rest_route=\/wp\/v2\/pages\/186"}],"collection":[{"href":"https:\/\/sugino.issp.u-tokyo.ac.jp\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/sugino.issp.u-tokyo.ac.jp\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/sugino.issp.u-tokyo.ac.jp\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/sugino.issp.u-tokyo.ac.jp\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=186"}],"version-history":[{"count":76,"href":"https:\/\/sugino.issp.u-tokyo.ac.jp\/index.php?rest_route=\/wp\/v2\/pages\/186\/revisions"}],"predecessor-version":[{"id":1964,"href":"https:\/\/sugino.issp.u-tokyo.ac.jp\/index.php?rest_route=\/wp\/v2\/pages\/186\/revisions\/1964"}],"wp:attachment":[{"href":"https:\/\/sugino.issp.u-tokyo.ac.jp\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=186"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}