{"id":12,"date":"2024-01-14T14:47:59","date_gmt":"2024-01-14T14:47:59","guid":{"rendered":"http:\/\/ycuqpc.local\/?page_id=12"},"modified":"2024-04-14T06:39:34","modified_gmt":"2024-04-13T21:39:34","slug":"research","status":"publish","type":"page","link":"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/research\/","title":{"rendered":"Research"},"content":{"rendered":"\n<h2 class=\"wp-block-heading\">\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u624b\u6cd5\u306e\u65b0\u898f\u958b\u767a<\/h2>\n\n\n\n<h3 class=\"wp-block-heading\">\u7b2c\u4e00\u539f\u7406\u591a\u6210\u5206\u7cfb\u5206\u5b50\u8ecc\u9053\u6cd5<\/h3>\n\n\n\n<p>\u5206\u5b50\u8ecc\u9053\u306e\u6982\u5ff5\u3092\u3001\u30d7\u30ed\u30c8\u30f3\u3084\u967d\u96fb\u5b50\u3068\u3044\u3063\u305f\u591a\u6210\u5206\u7cfb\u306b\u62e1\u5f35\u3059\u308b\u3053\u3068\u3067\u3001\u6838\u306e\u91cf\u5b50\u63fa\u3089\u304e\u3084\u967d\u96fb\u5b50\u306e\u91cf\u5b50\u52b9\u679c\u3082\u67d4\u8edf\u306b\u8868\u73fe\u3059\u308b\u3053\u3068\u3092\u53ef\u80fd\u3068\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n<div class=\"wp-block-image\">\n<figure class=\"aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"333\" height=\"150\" src=\"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/mcmo1.png\" alt=\"\" class=\"wp-image-429\" srcset=\"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/mcmo1.png 333w, https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/mcmo1-300x135.png 300w\" sizes=\"auto, (max-width: 333px) 100vw, 333px\" \/><\/figure><\/div>\n\n\n<p>\u7b2c\u4e00\u539f\u7406\u5206\u5b50\u8ecc\u9053(ab initio molecular orbital, MO)\u6cd5\u306f\u3001\u5206\u5b50\u5185\u306e\u591a\u6570\u306e\u539f\u5b50\u6838\u3068\u96fb\u5b50\u306e\u9593\u306e\u76f8\u4e92\u4f5c\u7528\u3092\u306a\u308b\u3079\u304f\u5c11\u306a\u3044\u8fd1\u4f3c\u3092\u7528\u3044\u3066\u89e3\u304f\u624b\u6cd5\u3067\u3059\u3002\u8fd1\u5e74\u306e\u5206\u5b50\u8ecc\u9053\u7406\u8ad6\u306e\u767a\u5c55\u306b\u3088\u308b\u9ad8\u7cbe\u5ea6\u5316\u3001\u304a\u3088\u3073\u9ad8\u901f\u30fb\u5927\u5bb9\u91cf\u8a08\u7b97\u6a5f\u306e\u6025\u901f\u306a\u767a\u9054\u306b\u4f34\u3044\u3001\u5206\u5b50\u8ecc\u9053\u6cd5\u306f\u96fb\u5b50\u72b6\u614b\u3084\u5206\u5b50\u69cb\u9020\u3055\u3089\u306b\u306f\u5316\u5b66\u53cd\u5fdc\u7d20\u904e\u7a0b\u3092\u542b\u3080\u69d8\u3005\u306a\u72b6\u614b\u3092\u7406\u8ad6\u7684\u306b\u4e88\u6e2c\u30fb\u89e3\u660e\u3067\u304d\u308b\u3088\u3046\u306b\u306a\u308a\u307e\u3057\u305f\u3002\u305d\u3057\u3066\u305d\u306e\u7cbe\u5ea6\u306f\u3001\u5b9f\u9a13\u3068\u6bd4\u8f03\u3057\u3066\u3001\u3044\u308f\u3086\u308b\u5316\u5b66\u7684\u7cbe\u5ea6\u3068\u3044\u308f\u308c\u308bkcal\/mol\u306e\u8aa4\u5dee\u7bc4\u56f2\u3067\u6bd4\u8f03\u3067\u304d\u308b\u30ec\u30d9\u30eb\u3068\u306a\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u79c1\u305f\u3061\u306e\u958b\u767a\u3057\u3066\u3044\u308b\u7b2c\u4e00\u539f\u7406\u591a\u6210\u5206\u7cfb\u5206\u5b50\u8ecc\u9053(ab initio multi-component molecular orbital, MC_MO)\u6cd5\u306f\u3001\u5f93\u6765\u96fb\u5b50\u306b\u9069\u7528\u3057\u3066\u3044\u305f\u5206\u5b50\u8ecc\u9053\uff08\u4e00\u96fb\u5b50\u8ecc\u9053\uff09\u306e\u6982\u5ff5\u3092\u3001\u30d7\u30ed\u30c8\u30f3\u3084\u30df\u30e5\u30fc\u30aa\u30f3\u3001\u967d\u96fb\u5b50\u3068\u3044\u3063\u305f\u8cea\u91cf\u306e\u8efd\u3044\u7c92\u5b50\u306b\u3082\u62e1\u5f35\u3057\u3001\u305d\u308c\u3089\u7c92\u5b50\u3092\u542b\u3081\u305f\u591a\u6210\u5206\u7cfb\u3092\u91cf\u5b50\u529b\u5b66\u7684\u306b\u89e3\u6790\u3059\u308b\u3053\u3068\u3092\u53ef\u80fd\u3068\u3057\u307e\u3057\u305f\u3002\u5f93\u6765\u306e\u5206\u5b50\u8ecc\u9053\u6cd5\u3067\u306f\u3001\u96fb\u5b50\u306e\u307f\u3092\u91cf\u5b50\u529b\u5b66\u7684\u306b\u53d6\u308a\u6271\u3044\u307e\u3059\u304c\u3001\u6838\u306f\u70b9\u96fb\u8377\u3068\u3057\u3066\u3057\u304b\u6271\u3048\u307e\u305b\u3093\u3002\u4e00\u65b9\u3001\u591a\u6210\u5206\u7cfb\u5206\u5b50\u8ecc\u9053\u6cd5\u3092\u7528\u3044\u308b\u3053\u3068\u3067\u3001\u96fb\u5b50\u3060\u3051\u3067\u306a\u304f\u3001\u6838\u81ea\u8eab\u306e\u91cf\u5b50\u63fa\u3089\u304e\u3084\u967d\u96fb\u5b50\u81ea\u8eab\u306e\u91cf\u5b50\u52b9\u679c\u3082\u67d4\u8edf\u306b\u8868\u73fe\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n<div class=\"wp-block-image\">\n<figure class=\"aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"600\" height=\"346\" src=\"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/fig1-2.png\" alt=\"\" class=\"wp-image-431\" srcset=\"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/fig1-2.png 600w, https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/fig1-2-300x173.png 300w\" sizes=\"auto, (max-width: 600px) 100vw, 600px\" \/><\/figure><\/div>\n\n\n<p>\u672c\u624b\u6cd5\u306f\u5e73\u5747\u5834\u8fd1\u4f3c\u3092\u7528\u3044\u305f\u4e00\u7c92\u5b50\u8fd1\u4f3c\u306b\u57fa\u3065\u3044\u305f\u8868\u5f0f\u3092\u3057\u3066\u3044\u308b\u306e\u3067\u3001\u591a\u4f53\u52b9\u679c\u3092\u53d6\u308a\u8fbc\u3080\u306b\u306f\u3001\u5f93\u6765\u306e\u5206\u5b50\u8ecc\u9053\u6cd5\u3067\u69cb\u7bc9\u3055\u308c\u305f\u96fb\u5b50\u76f8\u95a2\u7406\u8ad6\u3092\u9069\u7528\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002\u591a\u6210\u5206\u7cfb\u5206\u5b50\u8ecc\u9053\u6cd5\u3067\u591a\u4f53\u52b9\u679c\u3092\u53d6\u308a\u8fbc\u3080\u305f\u3081\u306b\u306f\u3001\u96fb\u5b50\u76f8\u95a2\u3060\u3051\u3067\u306a\u304f\u3001\u96fb\u5b50\uff0d\u30d7\u30ed\u30c8\u30f3\u76f8\u95a2\uff08\u96fb\u5b50\uff0d\u967d\u96fb\u5b50\u76f8\u95a2\uff09\u3068\u3044\u3063\u305f\u8208\u5473\u6df1\u3044\u7570\u7a2e\u7c92\u5b50\u9593\u306e\u591a\u4f53\u52b9\u679c\u3092\u8003\u616e\u3057\u306a\u3051\u308c\u3070\u306a\u3089\u306a\u308a\u307e\u305b\u3093\u3002\u79c1\u305f\u3061\u306f\u65e2\u306b\u6442\u52d5\u6cd5\u3084\u3001\u5909\u5206\u6cd5\u306b\u57fa\u3065\u304f\u914d\u7f6e\u9593\u76f8\u4e92\u4f5c\u7528\u6cd5\u3092\u99c6\u4f7f\u3059\u308b\u3053\u3068\u306b\u3088\u308a\u3001\u632f\u52d5\u30fb\u96fb\u5b50\u52b1\u8d77\u72b6\u614b\u3092\u540c\u6642\u306b\u6c42\u3081\u3001\u3055\u307e\u3056\u307e\u306a\u6c34\u7d20\u7cfb\u306e\u540c\u4f4d\u4f53\u52b9\u679c\u306e\u89e3\u6790\u3092\u884c\u3063\u3066\u304d\u305f\u3002\u305d\u306e\u4e00\u4f8b\u3068\u3057\u3066\u3001\u672c\u624b\u6cd5\u3067\u306f\u3001H\/D\u540c\u4f4d\u4f53\u52b9\u679c\u3092\u67d4\u8edf\u306b\u8868\u73fe\u3059\u308b\u3053\u3068\u3092\u53ef\u80fd\u3068\u3057\u307e\u3057\u305f\u3002H2\u5206\u5b50\u3084D2\u5206\u5b50\u306e\u69cb\u9020\u306e\u9055\u3044\u3001\u3055\u3089\u306b\u306fHD\u5206\u5b50\u306e\u53cc\u6975\u5b50\u30e2\u30fc\u30e1\u30f3\u30c8\u306e\u5b9f\u9a13\u5024\u3092\u826f\u304f\u518d\u73fe\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3057\u305f\u3002\uff08\u56f3\uff11-\uff12\uff09\u307e\u305f\u967d\u96fb\u5b50\u5316\u5408\u7269\u306b\u9069\u7528\u3059\u308b\u3053\u3068\u306b\u3088\u308a\u3001\u6709\u6a5f\u5206\u5b50\u3084\u751f\u4f53\u5206\u5b50\u3078\u306e\u967d\u96fb\u5b50\u89aa\u548c\u529b\u3092\u7406\u8ad6\u7684\u306b\u6c42\u3081\u308b\u3053\u3068\u306b\u6210\u529f\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u7b2c\u4e00\u539f\u7406\u7d4c\u8def\u7a4d\u5206\u6cd5<\/h3>\n\n\n\n<p>\u6838\u306e\u91cf\u5b50\u63fa\u3089\u304e\u306b\u7d4c\u8def\u7a4d\u5206\u6cd5\u3092\u3001\u96fb\u5b50\u306b\u5206\u5b50\u8ecc\u9053\u3092\u9069\u7528\u3059\u308b\u3053\u3068\u3067\u3001\u6709\u9650\u6e29\u5ea6\u306e\u3082\u3068\u3067\u6838\u30fb\u96fb\u5b50\u5168\u81ea\u7531\u5ea6\u3092\u91cf\u5b50\u529b\u5b66\u7684\u306b\u53d6\u308a\u6271\u3046\u3053\u3068\u3092\u53ef\u80fd\u3068\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u7d4c\u8def\u7a4d\u5206\u5206\u5b50\u52d5\u529b\u5b66\u6cd5\u306f\u3001\u65ad\u71b1\u8fd1\u4f3c\u306e\u3082\u3068\u3067Feynman\u306b\u3088\u3063\u3066\u63d0\u6848\u3055\u308c\u305f\u91cf\u5b50\u529b\u5b66\u306e\u67a0\u7d44\u307f\u3067\u3042\u308b\u7d4c\u8def\u7a4d\u5206\u6cd5\u3092\u5229\u7528\u3057\u3066\u3001\u6838\u306e\u91cf\u5b50\u52b9\u679c\u3092\u53d6\u308a\u8fbc\u3080\u624b\u6cd5\u3067\u3059\u3002\u3053\u306e\u624b\u6cd5\u3067\u306f\u3001\u6ce2\u52d5\u7684\u306a\u3075\u308b\u307e\u3044\u3092\u3059\u308b1\u500b\u306e\u91cf\u5b50\u7684\u539f\u5b50\u6838\u306e\u7d71\u8a08\u7684\u6027\u8cea\u306f\u3001\u4e92\u3044\u306b\u30d0\u30cd\u3067\u7e4b\u304c\u3063\u305fP\u500b\u306e\u53e4\u5178\u7684\u539f\u5b50\u6838\uff08\u30d3\u30fc\u30ba\uff09\u306e\u7d71\u8a08\u7684\u6027\u8cea\u3067\u8868\u3059\u3053\u3068\u304c\u3067\u304d\u308b\u3001\u3068\u3044\u3046\u7b49\u4fa1\u539f\u7406\u3092\u57fa\u790e\u3068\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n<div class=\"wp-block-image\">\n<figure class=\"aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"600\" height=\"153\" src=\"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/pimd1.png\" alt=\"\" class=\"wp-image-433\" srcset=\"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/pimd1.png 600w, https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/pimd1-300x77.png 300w\" sizes=\"auto, (max-width: 600px) 100vw, 600px\" \/><\/figure><\/div>\n\n\n<p>\u3000\u79c1\u305f\u3061\u304c\u7814\u7a76\u3057\u3066\u3044\u308b\u7b2c\u4e00\u539f\u7406\u7d4c\u8def\u7a4d\u5206\u5206\u5b50\u52d5\u529b\u5b66 (ab initio path integral molecular dynamics, ab initio PIMD)\u6cd5\u306f\u3001\u7d4c\u9a13\u7684\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u95a2\u6570\u3092\u4e00\u5207\u7528\u3044\u305a\u306b\u3001\u975e\u7d4c\u9a13\u7684\u306b\u96fb\u5b50\u72b6\u614b\u3092\u89e3\u304d\u3064\u3064\u3001\u65ad\u71b1\u8fd1\u4f3c\u306e\u3082\u3068\u3067\u7d4c\u8def\u7a4d\u5206\u5206\u5b50\u52d5\u529b\u5b66\u6cd5\u3092\u5b9f\u884c\u3059\u308b\u624b\u6cd5\u3067\u3059\u3002\u672c\u624b\u6cd5\u3067\u306f\u7d71\u8a08\u5e73\u5747\u3092\u53d6\u308b\u3053\u3068\u306b\u3088\u308a\u3001\u96fb\u5b50\u30fb\u6838\u5168\u81ea\u7531\u5ea6\u306e\u91cf\u5b50\u529b\u5b66\u7684\u53d6\u308a\u6271\u3044\u3092\u53ef\u80fd\u3068\u3059\u308b\u3060\u3051\u3067\u306a\u304f\u3001\u6e29\u5ea6\u63fa\u3089\u304e\u3082\u8003\u616e\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u3068\u3044\u3063\u305f\u5229\u70b9\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3000\u7d4c\u8def\u7a4d\u5206\u8a08\u7b97\u306b\u304a\u3044\u3066\u306f\u3001\u4e00\u822c\u7684\u306b\u5206\u914d\u95a2\u6570\u306e\uff12\u6b21\u5c55\u958b\u304c\u7528\u3044\u307e\u3059\u304c\u3001\u4f4e\u6e29\u306b\u304a\u3044\u3066\u306f\u30d3\u30fc\u30ba\u6570\u306e\u53ce\u675f\u6027\u304c\u9045\u3044\u3053\u3068\u304c\u77e5\u3089\u308c\u3066\u3044\u307e\u3059\u3002\u305d\u3053\u3067\u79c1\u305f\u3061\u306f\u3001\uff14\u6b21\u5c55\u958b\u306b\u3088\u308a\u53ce\u675f\u6027\u3092\u901f\u3081\u3001\u307e\u305f\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u30e2\u30f3\u30c6\u30ab\u30eb\u30ed\u6cd5\u3092\u9069\u7528\u3059\u308b\u3053\u3068\u3067\u3001\u7cbe\u5ea6\u3092\u4fdd\u3063\u305f\u307e\u307e\u8a08\u7b97\u6642\u9593\u3092\u6291\u3048\u308b\u3053\u3068\u306b\u6210\u529f\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u7b2c\u4e00\u539f\u7406\u7684\u306b\u96fb\u5b50\u72b6\u614b\u3092\u6c42\u3081\u308b\u3053\u3068\u3067\u3001\u53cd\u5fdc\u7d4c\u8def\u8fd1\u508d\u306e\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u66f2\u9762\u3092\u9ad8\u7cbe\u5ea6\u3067\u7cfb\u7d71\u7684\u306b\u6539\u5584\u3057\u3066\u3044\u304f\u3053\u3068\u304c\u53ef\u80fd\u3068\u306a\u308a\u307e\u3059\u3002\u672c\u624b\u6cd5\u3092\u7528\u3044\u3066\u3001\u69d8\u3005\u306a\u4f4e\u969c\u58c1\u6c34\u7d20\u7d50\u5408\u7cfb\u306e\u89e3\u6790\u3092\u884c\u3044\u307e\u3057\u305f\u3002\u4f8b\u3048\u3070H3O+\u306eWalden\u53cd\u8ee2\u306e\u69d8\u5b50\u3092\u793a\u3057\u307e\u3059\uff08\u56f3\uff12-\uff12\uff09\u3002\u91cd\u6c34\u7d20\u7f6e\u63db\u4f53\u3060\u3068\u6b86\u3069\u53cd\u8ee2\u3057\u306a\u3044\u306e\u306b\u5bfe\u3057\u3001\u8efd\u6c34\u7d20\u4f53\u3001\u3055\u3089\u306b\u306f\u9ad8\u6e29\u306b\u3059\u308b\u3068\u53cd\u8ee2\u304c\u983b\u7e41\u306b\u30b5\u30f3\u30d7\u30eb\u3055\u308c\u308b\u69d8\u5b50\u304c\u89e3\u308a\u307e\u3059\u3002<\/p>\n\n\n<div class=\"wp-block-image\">\n<figure class=\"aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"550\" height=\"454\" src=\"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/fig2-2.png\" alt=\"\" class=\"wp-image-435\" srcset=\"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/fig2-2.png 550w, https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/fig2-2-300x248.png 300w\" sizes=\"auto, (max-width: 550px) 100vw, 550px\" \/><\/figure><\/div>\n\n\n<h3 class=\"wp-block-heading\">\u7b2c\u4e00\u539f\u7406\u591a\u6210\u5206\u91cf\u5b50\u30e2\u30f3\u30c6\u30ab\u30eb\u30ed\u6cd5<\/h3>\n\n\n\n<p>\u91cf\u5b50\u30e2\u30f3\u30c6\u30ab\u30eb\u30ed\u6cd5\u3092\u591a\u6210\u5206\u7cfb\u306b\u62e1\u5f35\u3059\u308b\u3053\u3068\u306b\u3088\u308a\u3001\u591a\u6210\u5206\u7cfb\u5316\u5408\u7269\u306e\u6570\u5024\u7684\u306a\u5909\u5206\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u53b3\u5bc6\u89e3\u3092\u7b97\u51fa\u3059\u308b\u3053\u3068\u3092\u53ef\u80fd\u3068\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u3000\u91cf\u5b50\u30e2\u30f3\u30c6\u30ab\u30eb\u30ed(Quanum Monte Carlo; QMC)\u6cd5\u306f\u3001\u73fe\u5728\u6700\u3082\u7cbe\u5bc6\u306a\u89e3\u3092\u5f97\u3089\u308c\u308b\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u624b\u6cd5\u306e\u4e00\u3064\u3067\u3042\u308a\u3001\u5b64\u7acb\u7cfb\uff08\u539f\u5b50\u3001\u5206\u5b50\uff09\u30fb\u5468\u671f\u7cfb\uff08\u56fa\u4f53\uff09\u3092\u3068\u308f\u305a\u9069\u7528\u53ef\u80fd\u306a\u3001\u6c4e\u7528\u6027\u306e\u9ad8\u3044\u3001\u9ad8\u7cbe\u5ea6\u7406\u8ad6\u624b\u6cd5\u3067\u3059\u3002\u5f93\u6765\u306e\u5206\u5b50\u8ecc\u9053\u6cd5\u3067\u306f\u5341\u5206\u306b\u53d6\u308a\u8fbc\u3080\u4e8b\u304c\u56f0\u96e3\u3067\u3042\u3063\u305f\u96fb\u5b50\uff0d\u967d\u96fb\u5b50\u76f8\u95a2\u3068\u3044\u3063\u305f\u591a\u6210\u5206\u9593\u306e\u591a\u4f53\u52b9\u679c\u3082\u3001QMC\u6cd5\u306b\u3088\u308a\u9ad8\u7cbe\u5ea6\u306b\u53d6\u308a\u8fbc\u3080\u3053\u3068\u304c\u53ef\u80fd\u3068\u306a\u308a\u307e\u3059\u3002\u3053\u3053\u3067\u306f\u3001\u79c1\u305f\u3061\u304c\u958b\u767a\u3057\u305f\u591a\u6210\u5206\u7cfb\u91cf\u5b50\u30e2\u30f3\u30c6\u30ab\u30eb\u30ed\u6cd5\u306e\u4f8b\u3092\u8e0f\u307e\u3048\u3001\u4e00\u822c\u7684\u306b\u826f\u304f\u5229\u7528\u3055\u308c\u3066\u3044\u308b\u5909\u5206\u30e2\u30f3\u30c6\u30ab\u30eb\u30ed(Variational Monte Carlo; VMC)\u6cd5\u3068\u62e1\u6563\u30e2\u30f3\u30c6\u30ab\u30eb\u30ed(Diffusion Monte Carlo; DMC)\u6cd5\u306b\u3064\u3044\u3066\u7c21\u5358\u306b\u7d39\u4ecb\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3000VMC\u6cd5\u306f\u3001\u5909\u5206\u30d1\u30e9\u30e1\u30fc\u30bf\u3092\u542b\u3080\u8a66\u884c\u6ce2\u52d5\u95a2\u6570\u306b\u3088\u308b\u7269\u7406\u91cf\u306e\u671f\u5f85\u5024\u3092\u30e2\u30f3\u30c6\u30ab\u30eb\u30ed\u7a4d\u5206\u306b\u3088\u3063\u3066\u8a55\u4fa1\u3059\u308b\u624b\u6cd5\u3067\u3001\u305d\u306e\u539f\u7406\u30fb\u30a2\u30eb\u30b4\u30ea\u30ba\u30e0\u306f\u5358\u7d14\u3067\u3059\u3002\u8a66\u884c\u6ce2\u52d5\u95a2\u6570\u3068\u3057\u3066\u4e00\u822c\u7684\u306b\u826f\u304f\u7528\u3044\u3089\u308c\u308b\u306e\u306fSlater-Jastrow\u578b\u95a2\u6570\u3067\u3001\u3053\u308c\u306f\u5206\u5b50\u8ecc\u9053\u8a08\u7b97\u306a\u3069\u3067\u3042\u3089\u304b\u3058\u3081\u5f97\u305f\u5358\u4e00\uff08\u307e\u305f\u306f\u8907\u6570\uff09\u306eSlater\u884c\u5217\u5f0f\u306b\u3001\u591a\u4f53\u52b9\u679c\u3092\u53d6\u308a\u8fbc\u3080\u305f\u3081\u306eJastrow\u76f8\u95a2\u56e0\u5b50\u3092\u4ed8\u4e0e\u3057\u305f\u95a2\u6570\u5f62\u3067\u3059\u3002Jastrow\u76f8\u95a2\u56e0\u5b50\u306b\u542b\u307e\u308c\u308b\u5909\u5206\u30d1\u30e9\u30e1\u30fc\u30bf\u7b49\u3092\u6700\u9069\u5316\u3059\u308b\u3053\u3068\u3067\u3001\u305d\u306e\u30d1\u30e9\u30e1\u30fc\u30bf\u7a7a\u9593\u5185\u3067\u306e\u5909\u5206\u7684\u306a\u6ce2\u52d5\u95a2\u6570\u3092\u5f97\u307e\u3059\u3002VMC\u6cd5\u3067\u306f\u3001\u539f\u5b50\u7cfb\u306b\u5bfe\u3057\u3066\u306f\u304a\u304a\u3080\u306d60\uff5e80\uff05\u7a0b\u5ea6\u306e\u76f8\u95a2\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u53d6\u308a\u8fbc\u3081\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3000DMC\u6cd5\u3067\u306f\u3001\u6642\u9593\u4f9d\u5b58\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u306e\u865a\u6642\u9593\u767a\u5c55\u3092\u5229\u7528\u3059\u308b\u3053\u3068\u3067\u3001VMC\u6cd5\u3067\u5f97\u3089\u308c\u305f\u8a66\u884c\u6ce2\u52d5\u95a2\u6570\u3092\u3088\u308a\u6b63\u78ba\u306a\u56fa\u6709\u72b6\u614b\u3078\u3068\u5c04\u5f71\u3057\u307e\u3059\u3002DMC\u6cd5\u3067\u306f\u3001\u6ce2\u52d5\u95a2\u6570\u306e\u865a\u6642\u9593\u767a\u5c55\u3092\u53e4\u5178\u7c92\u5b50\u306e\u62e1\u6563\u30fb\u5206\u5c90\u904e\u7a0b\u3068\u307f\u306a\u3057\u307e\u3059\u3002\u539f\u7406\u4e0a\u306f\u53b3\u5bc6\u306a\u57fa\u5e95\uff08\u3042\u308b\u3044\u306f\u52b1\u8d77\uff09\u72b6\u614b\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u56fa\u6709\u5024\u3092\u7b97\u51fa\u3059\u308b\u3053\u3068\u304c\u53ef\u80fd\u3067\u3059\u3002\u5b9f\u969b\u306b\u306f\u914d\u7f6e\u6570\u5909\u52d5\u3084\u96fb\u5b50\u306e\u30d5\u30a7\u30eb\u30df\u30aa\u30f3\u6027\u306b\u8d77\u56e0\u3057\u305f\u7bc0\u56fa\u5b9a\u8fd1\u4f3c\u306a\u3069\u306b\u3088\u308b\u8aa4\u5dee\u304c\u4f34\u3046\u3082\u306e\u306e\u3001\u304a\u304a\u3080\u306d95\uff05\u4ee5\u4e0a\u306e\u76f8\u95a2\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u53d6\u308a\u8fbc\u3081\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3000\u79c1\u305f\u3061\u958b\u767a\u3057\u305f\u591a\u6210\u5206\u7cfb\u91cf\u5b50\u30e2\u30f3\u30c6\u30ab\u30eb\u30ed\u6cd5\u306f\u3001\u591a\u96fb\u5b50\u7cfb\u306b\u5bfe\u3059\u308bQMC\u6cd5\u3092\u591a\u6210\u5206\u7cfb\u5316\u5408\u7269\u3078\u3068\u62e1\u5f35\u3055\u305b\u305f\u3082\u306e\u3067\u3059\u3002\u4f8b\u3048\u3070HCN\u5206\u5b50\u306b\u967d\u96fb\u5b50\u3092\u4ed8\u7740\u3055\u305b\u305f\u8a08\u7b97\u3092\u5b9f\u884c\u3057\u305f\u3068\u3053\u308d\u3001\u5f93\u6765\u306e\u5909\u5206\u30a8\u30cd\u30eb\u30ae\u30fc\u3088\u308a\u3082\u30010.5 Hartree\u3082\u4f4e\u3044\u3001\u6570\u5024\u7684\u306b\u53b3\u5bc6\u306a\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u6c42\u3081\u308b\u3053\u3068\u306b\u6210\u529f\u3057\u307e\u3057\u305f\u3002\uff08\u56f3\uff13-\uff12\uff09<\/p>\n\n\n<div class=\"wp-block-image\">\n<figure class=\"aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"389\" height=\"450\" src=\"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/fig3-2.png\" alt=\"\" class=\"wp-image-436\" srcset=\"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/fig3-2.png 389w, https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-content\/uploads\/fig3-2-259x300.png 259w\" sizes=\"auto, (max-width: 389px) 100vw, 389px\" \/><\/figure><\/div>\n\n\n<h2 class=\"wp-block-heading\">\u30d7\u30ed\u30b8\u30a7\u30af\u30c8<\/h2>\n\n\n\n<h3 class=\"wp-block-heading\">\u7701\u5e81\u7b49\u304b\u3089\u306e\u7814\u7a76\u8cbb<\/h3>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\n<p>\u79d1\u5b66\u6280\u8853\u632f\u8208\u6a5f\u69cb\uff08JST\uff09\u3001\u6226\u7565\u7684\u5275\u9020\u7814\u7a76\u63a8\u9032\u4e8b\u696dCREST\u30bf\u30a4\u30d7\u30012023\uff5e2028\u5e74\u5ea6<br>\u300cGiant CISS\u7269\u8cea: \u754c\u9762\u967d\u96fb\u5b50\u30fb\u96fb\u5b50\u306e\u5168\u904b\u52d5\u91cf\u5236\u5fa1\u300d<br>\u4e3b\u305f\u308b\u5171\u540c\u7814\u7a76\u8005\uff1a\u7acb\u5ddd \u4ec1\u5178\u3000\uff08\u7814\u7a76\u4ee3\u8868\u8005\uff1a\u95a2 \u4fee\u5e73\uff09<\/p>\n<\/li>\n\n\n\n<li>\n<p>\u6587\u90e8\u79d1\u5b66\u7701\u3001\u30b9\u30fc\u30d1\u30fc\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u300c\u5bcc\u5cb3\u300d\u6210\u679c\u5275\u51fa\u52a0\u901f\u30d7\u30ed\u30b0\u30e9\u30e0\u30012023\uff5e2025\u5e74\u5ea6<br>\u300c\u71c3\u6599\u96fb\u6c60\u89e6\u5a92\u5c64\u306e\u7269\u8cea\u8f38\u9001\u6a5f\u69cb\u89e3\u660e\u306b\u5411\u3051\u305f\u3001\u30de\u30eb\u30c1\u30b9\u30b1\u30fc\u30eb\u8a08\u7b97\u6280\u8853\u69cb\u7bc9\u3068\u305d\u306e\u6d3b\u7528\u300d<br>\u7814\u7a76\u5206\u62c5\u8005\uff1a\u5cf6\u5d0e \u667a\u5b9f\u3000\uff08\u7814\u7a76\u4ee3\u8868\u8005\uff1a\u85e4\u672c \u548c\u58eb\uff09<\/p>\n<\/li>\n\n\n\n<li>\n<p>\u79d1\u5b66\u6280\u8853\u632f\u8208\u6a5f\u69cb\uff08JST\uff09\u3001\u6226\u7565\u7684\u5275\u9020\u7814\u7a76\u63a8\u9032\u4e8b\u696dCREST\u30bf\u30a4\u30d7\u30012022\uff5e2027\u5e74\u5ea6<br>\u300c\u30c7\u30d0\u30a4\u30b9\u30a4\u30f3\u30d0\u30fc\u30b9\u30c7\u30b6\u30a4\u30f3\u306e\u305f\u3081\u306e\u8868\u754c\u9762\u7a3c\u50cd\u72b6\u614b\u8a08\u6e2c\u89e3\u6790\u6cd5\u306e\u78ba\u7acb\u300d<br>\u4e3b\u305f\u308b\u5171\u540c\u7814\u7a76\u8005\uff1a\u7acb\u5ddd \u4ec1\u5178\u3000\uff08\u7814\u7a76\u4ee3\u8868\u8005\uff1a\u591a\u7530 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href=\".\/review\">\u3053\u3061\u3089<\/a>\u3092\u3054\u89a7\u304f\u3060\u3055\u3044.<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u5b66\u4f1a\u767a\u8868<\/h2>\n\n\n\n<p><a href=\".\/presentation\">\u3053\u3061\u3089<\/a>\u3092\u3054\u89a7\u304f\u3060\u3055\u3044.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u624b\u6cd5\u306e\u65b0\u898f\u958b\u767a \u7b2c\u4e00\u539f\u7406\u591a\u6210\u5206\u7cfb\u5206\u5b50\u8ecc\u9053\u6cd5 \u5206\u5b50\u8ecc\u9053\u306e\u6982\u5ff5\u3092\u3001\u30d7\u30ed\u30c8\u30f3\u3084\u967d\u96fb\u5b50\u3068\u3044\u3063\u305f\u591a\u6210\u5206\u7cfb\u306b\u62e1\u5f35\u3059\u308b\u3053\u3068\u3067\u3001\u6838\u306e\u91cf\u5b50\u63fa\u3089\u304e\u3084\u967d\u96fb\u5b50\u306e\u91cf\u5b50\u52b9\u679c\u3082\u67d4\u8edf\u306b\u8868\u73fe\u3059\u308b\u3053\u3068\u3092\u53ef\u80fd\u3068\u3057\u307e\u3057\u305f\u3002 \u7b2c\u4e00\u539f\u7406\u5206\u5b50\u8ecc\u9053(ab &hellip; <br \/> <a class=\"read-more\" href=\"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/research\/\">\u7d9a\u304d\u3092\u8aad\u3080<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":2,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-12","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-json\/wp\/v2\/pages\/12","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-json\/wp\/v2\/comments?post=12"}],"version-history":[{"count":7,"href":"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-json\/wp\/v2\/pages\/12\/revisions"}],"predecessor-version":[{"id":447,"href":"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-json\/wp\/v2\/pages\/12\/revisions\/447"}],"wp:attachment":[{"href":"https:\/\/www-user.yokohama-cu.ac.jp\/~tachi\/wp-json\/wp\/v2\/media?parent=12"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}