[{"@context":"http:\/\/schema.org\/","@type":"BlogPosting","@id":"https:\/\/wiki.edu.vn\/all2jp\/wiki11\/archives\/12732#BlogPosting","mainEntityOfPage":"https:\/\/wiki.edu.vn\/all2jp\/wiki11\/archives\/12732","headline":"\u7d50\u5408\u30af\u30e9\u30b9\u30bf\u30fc – \u30a6\u30a3\u30ad\u30da\u30c7\u30a3\u30a2","name":"\u7d50\u5408\u30af\u30e9\u30b9\u30bf\u30fc – \u30a6\u30a3\u30ad\u30da\u30c7\u30a3\u30a2","description":"before-content-x4 \u7d50\u5408\u30af\u30e9\u30b9\u30bf\u30fc\uff08CC\uff09\u3068\u306f\u3001\u7279\u306b\u91cf\u5b50\u5316\u5b66\u306b\u304a\u3044\u3066\u3001initio\u30e1\u30bd\u30c3\u30c9\u306e\u591a\u304f\u306e\u30dd\u30b9\u30c8\u30cf\u30fc\u30c9\u30c6\u30a3\u30fc\u30d5\u30a9\u30c3\u30af\u306e1\u3064\u3068\u3057\u3066\u4f7f\u7528\u3055\u308c\u308b\u30b7\u30e5\u30ec\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u3092\u89e3\u304f\u65b9\u6cd5\u3092\u6307\u3057\u307e\u3059\u3002\u69cb\u6210\u76f8\u4e92\u4f5c\u7528\u3068\u540c\u69d8\u306e\u30d7\u30ed\u30bb\u30b9\u3067\u3059\u3002\u30de\u30eb\u30c1\u30d1\u30fc\u30c8\u6ce2\u95a2\u6570\u306f\u3001Slater\u6c7a\u5b9a\u8981\u56e0\u306e\u30d9\u30fc\u30b9\u3067\u958b\u767a\u3055\u308c\u3001\u30b7\u30e5\u30ec\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u3092\u30de\u30c8\u30ea\u30c3\u30af\u30b9\u81ea\u8eab\u306e\u5024\u306e\u554f\u984c\u306b\u6e1b\u3089\u3057\u307e\u3059\u3002\u3053\u306e\u30de\u30c8\u30ea\u30c3\u30af\u30b9\u306e\uff08\u90e8\u5206\u7684\u306b\uff09\u5bfe\u89d2\u7dda\u5316\u306f\u3001\u91cf\u5b50\u6a5f\u68b0\u30b7\u30b9\u30c6\u30e0\u306e\u81ea\u5df1\u6761\u4ef6\u3092\u63d0\u4f9b\u3057\u307e\u3059\u3002 [\u521d\u3081] after-content-x4 \u7cbe\u5ea6z\u4ee5\u6765\u3002 B.\u901a\u5e38\u3001Hartree-Fock\uff08HF\uff09\u30bd\u30ea\u30e5\u30fc\u30b7\u30e7\u30f3\u306f\u5341\u5206\u3067\u306f\u3042\u308a\u307e\u305b\u3093\u3002Z\u5f8c\u3002 B. HF\u8a08\u7b97\u306f\u3001\u4f7f\u7528\u3055\u308c\u305f\u4ee5\u524d\u306b\u8a08\u7b97\u3055\u308c\u305f\u7a7a\u3044\u3066\u3044\u308b\u8ecc\u9053\u3067\u3042\u308b\u76f8\u95a2\u8acb\u6c42\u66f8\u306b\u3088\u3063\u3066\u5b9f\u884c\u3055\u308c\u307e\u3059\u3002 [\u521d\u3081] \u3053\u306e\u65b9\u6cd5\u306f\u3082\u3068\u3082\u3068\u6838\u7269\u7406\u5b66\u304b\u3089\u6765\u3066\u304a\u308a\u30011950\u5e74\u4ee3\u306b\u30d5\u30ea\u30c3\u30c4\u30b3\u30fc\u30b9\u30bf\u30fc\u3068\u30d8\u30eb\u30de\u30f3\u30fb\u30af\u30e1\u30eb\u306b\u3088\u3063\u3066\u5c0e\u5165\u3055\u308c\u307e\u3057\u305f\u3002 1960\u5e74\u4ee3\u306b\u306f\u3001\u539f\u5b50\u3068\u5206\u5b50\u306e\u96fb\u5b50\u76f8\u95a2\u306e\u305f\u3081\u306b\u30b8\u30fc\u30b8\u30fb\u30c1\u30b8\u30a7\u30af\uff08\u5f8c\u306b\u30e8\u30fc\u30bc\u30d5\u30fb\u30d1\u30eb\u30c9\u30a5\u30b9\u3068\u3068\u3082\u306b\uff09\u306b\u3088\u3063\u3066\u51e6\u65b9\u3055\u308c\u3001\u91cf\u5b50\u5316\u5b66\u306b\u5e83\u307e\u3063\u3066\u3044\u307e\u3057\u305f\u3002\u7d50\u5408\u30af\u30e9\u30b9\u30bf\u30fc\u6cd5\uff08CCM\uff09\u306e\u5834\u5408\u3001K\u00fcmmel\u3068Raymond Bishop\u306f2005\u5e74\u306bFeenberg\u30e1\u30c0\u30eb\u3092\u7372\u5f97\u3057\u307e\u3057\u305f\u3002 CC\u7406\u8ad6\u306f\u3001OktaySinano\u011flu\u306b\u3088\u308b\u591a\u69d8\u306a\u96fb\u5b50\u7406\u8ad6\uff08MET\uff09\u306e\u6442\u52d5\u30d0\u30ea\u30a2\u30f3\u30c8\u3067\u3059\u3002\u30df\u30fc\u30c9\u306f\u8a08\u7b97\u304c\u56f0\u96e3\u3067\u3042\u308b\u305f\u3081\u3001CC\u306f\u4eca\u65e5\u306e\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u30fc\u5316\u5b66\u3067\u4f7f\u7528\u3055\u308c\u3066\u3044\u307e\u3059\u3002 [2] [3] [4] after-content-x4 CC\u7406\u8ad6\u306f\u3001\u6642\u9593\u306b\u4f9d\u5b58\u3057\u306a\u3044\u30b7\u30e5\u30ec\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u306b\u5bfe\u3059\u308b\u6b63\u78ba\u306a\u89e3\u6c7a\u7b56\u3092\u7d04\u675f\u3057\u307e\u3059\u3002 [5] h","datePublished":"2021-10-21","dateModified":"2021-10-21","author":{"@type":"Person","@id":"https:\/\/wiki.edu.vn\/all2jp\/wiki11\/archives\/author\/lordneo#Person","name":"lordneo","url":"https:\/\/wiki.edu.vn\/all2jp\/wiki11\/archives\/author\/lordneo","image":{"@type":"ImageObject","@id":"https:\/\/secure.gravatar.com\/avatar\/44a4cee54c4c053e967fe3e7d054edd4?s=96&d=mm&r=g","url":"https:\/\/secure.gravatar.com\/avatar\/44a4cee54c4c053e967fe3e7d054edd4?s=96&d=mm&r=g","height":96,"width":96}},"publisher":{"@type":"Organization","name":"Enzyklop\u00e4die","logo":{"@type":"ImageObject","@id":"https:\/\/wiki.edu.vn\/wiki4\/wp-content\/uploads\/2023\/08\/download.jpg","url":"https:\/\/wiki.edu.vn\/wiki4\/wp-content\/uploads\/2023\/08\/download.jpg","width":600,"height":60}},"image":{"@type":"ImageObject","@id":"https:\/\/wikimedia.org\/api\/rest_v1\/media\/math\/render\/svg\/5bd5eb307e7e3fd030347881c90283ae2402ebfa","url":"https:\/\/wikimedia.org\/api\/rest_v1\/media\/math\/render\/svg\/5bd5eb307e7e3fd030347881c90283ae2402ebfa","height":"","width":""},"url":"https:\/\/wiki.edu.vn\/all2jp\/wiki11\/archives\/12732","wordCount":6601,"articleBody":"     (adsbygoogle = window.adsbygoogle || []).push({});before-content-x4\u7d50\u5408\u30af\u30e9\u30b9\u30bf\u30fc\uff08CC\uff09\u3068\u306f\u3001\u7279\u306b\u91cf\u5b50\u5316\u5b66\u306b\u304a\u3044\u3066\u3001initio\u30e1\u30bd\u30c3\u30c9\u306e\u591a\u304f\u306e\u30dd\u30b9\u30c8\u30cf\u30fc\u30c9\u30c6\u30a3\u30fc\u30d5\u30a9\u30c3\u30af\u306e1\u3064\u3068\u3057\u3066\u4f7f\u7528\u3055\u308c\u308b\u30b7\u30e5\u30ec\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u3092\u89e3\u304f\u65b9\u6cd5\u3092\u6307\u3057\u307e\u3059\u3002\u69cb\u6210\u76f8\u4e92\u4f5c\u7528\u3068\u540c\u69d8\u306e\u30d7\u30ed\u30bb\u30b9\u3067\u3059\u3002\u30de\u30eb\u30c1\u30d1\u30fc\u30c8\u6ce2\u95a2\u6570\u306f\u3001Slater\u6c7a\u5b9a\u8981\u56e0\u306e\u30d9\u30fc\u30b9\u3067\u958b\u767a\u3055\u308c\u3001\u30b7\u30e5\u30ec\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u3092\u30de\u30c8\u30ea\u30c3\u30af\u30b9\u81ea\u8eab\u306e\u5024\u306e\u554f\u984c\u306b\u6e1b\u3089\u3057\u307e\u3059\u3002\u3053\u306e\u30de\u30c8\u30ea\u30c3\u30af\u30b9\u306e\uff08\u90e8\u5206\u7684\u306b\uff09\u5bfe\u89d2\u7dda\u5316\u306f\u3001\u91cf\u5b50\u6a5f\u68b0\u30b7\u30b9\u30c6\u30e0\u306e\u81ea\u5df1\u6761\u4ef6\u3092\u63d0\u4f9b\u3057\u307e\u3059\u3002 [\u521d\u3081]        (adsbygoogle = window.adsbygoogle || []).push({});after-content-x4\u7cbe\u5ea6z\u4ee5\u6765\u3002 B.\u901a\u5e38\u3001Hartree-Fock\uff08HF\uff09\u30bd\u30ea\u30e5\u30fc\u30b7\u30e7\u30f3\u306f\u5341\u5206\u3067\u306f\u3042\u308a\u307e\u305b\u3093\u3002Z\u5f8c\u3002 B. HF\u8a08\u7b97\u306f\u3001\u4f7f\u7528\u3055\u308c\u305f\u4ee5\u524d\u306b\u8a08\u7b97\u3055\u308c\u305f\u7a7a\u3044\u3066\u3044\u308b\u8ecc\u9053\u3067\u3042\u308b\u76f8\u95a2\u8acb\u6c42\u66f8\u306b\u3088\u3063\u3066\u5b9f\u884c\u3055\u308c\u307e\u3059\u3002 [\u521d\u3081] \u3053\u306e\u65b9\u6cd5\u306f\u3082\u3068\u3082\u3068\u6838\u7269\u7406\u5b66\u304b\u3089\u6765\u3066\u304a\u308a\u30011950\u5e74\u4ee3\u306b\u30d5\u30ea\u30c3\u30c4\u30b3\u30fc\u30b9\u30bf\u30fc\u3068\u30d8\u30eb\u30de\u30f3\u30fb\u30af\u30e1\u30eb\u306b\u3088\u3063\u3066\u5c0e\u5165\u3055\u308c\u307e\u3057\u305f\u3002 1960\u5e74\u4ee3\u306b\u306f\u3001\u539f\u5b50\u3068\u5206\u5b50\u306e\u96fb\u5b50\u76f8\u95a2\u306e\u305f\u3081\u306b\u30b8\u30fc\u30b8\u30fb\u30c1\u30b8\u30a7\u30af\uff08\u5f8c\u306b\u30e8\u30fc\u30bc\u30d5\u30fb\u30d1\u30eb\u30c9\u30a5\u30b9\u3068\u3068\u3082\u306b\uff09\u306b\u3088\u3063\u3066\u51e6\u65b9\u3055\u308c\u3001\u91cf\u5b50\u5316\u5b66\u306b\u5e83\u307e\u3063\u3066\u3044\u307e\u3057\u305f\u3002\u7d50\u5408\u30af\u30e9\u30b9\u30bf\u30fc\u6cd5\uff08CCM\uff09\u306e\u5834\u5408\u3001K\u00fcmmel\u3068Raymond Bishop\u306f2005\u5e74\u306bFeenberg\u30e1\u30c0\u30eb\u3092\u7372\u5f97\u3057\u307e\u3057\u305f\u3002 CC\u7406\u8ad6\u306f\u3001OktaySinano\u011flu\u306b\u3088\u308b\u591a\u69d8\u306a\u96fb\u5b50\u7406\u8ad6\uff08MET\uff09\u306e\u6442\u52d5\u30d0\u30ea\u30a2\u30f3\u30c8\u3067\u3059\u3002\u30df\u30fc\u30c9\u306f\u8a08\u7b97\u304c\u56f0\u96e3\u3067\u3042\u308b\u305f\u3081\u3001CC\u306f\u4eca\u65e5\u306e\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u30fc\u5316\u5b66\u3067\u4f7f\u7528\u3055\u308c\u3066\u3044\u307e\u3059\u3002 [2] [3] [4]        (adsbygoogle = window.adsbygoogle || []).push({});after-content-x4CC\u7406\u8ad6\u306f\u3001\u6642\u9593\u306b\u4f9d\u5b58\u3057\u306a\u3044\u30b7\u30e5\u30ec\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u306b\u5bfe\u3059\u308b\u6b63\u78ba\u306a\u89e3\u6c7a\u7b56\u3092\u7d04\u675f\u3057\u307e\u3059\u3002 [5] h | \u03a8\u27e9 = \u3068 | \u03a8\u27e9 {displaystyle\u5404{psi} rangle = evert {psi} rangle} \u6ce2\u52d5\u95a2\u6570\u306f\u3001CC\u7406\u8ad6\u3067\u6307\u6570\u95a2\u6570\u7684\u30a2\u30d7\u30ed\u30fc\u30c1\u3068\u3057\u3066\u8aac\u660e\u3055\u308c\u3066\u3044\u307e\u3059\u3002 [5]        (adsbygoogle = window.adsbygoogle || []).push({});after-content-x4| \u03a8\u27e9 = eT| \u03a60\u27e9 {displaystyle vert {psi} rangle = e^{t} vert {phi _ {0}} rankle} \u3001 \u3057\u305f\u304c\u3063\u3066 | \u03a60\u27e9 {displaystyle vert {phi _ {0}} rankle} \u3001\u53c2\u7167\u6ce2\u95a2\u6570\uff08\u307e\u305f\u306f\u53c2\u7167\u8ecc\u9053\uff09\u306f\u3001\u901a\u5e38\u3001HF\u5206\u5b50\u8ecc\u9053\u304b\u3089\u306e\u30b9\u30ec\u30a4\u30bf\u30fc\u6c7a\u5b9a\u56e0\u5b50\u3068\u3057\u3066\u5f97\u3089\u308c\u307e\u3059\uff08\u305f\u3060\u3057\u3001\u4ed6\u306e\u6ce2\u52d5\u95a2\u6570\u3082\u4f7f\u7528\u3067\u304d\u307e\u3059\u3002\u305f\u3068\u3048\u3070\u3001MCSCF\u8a08\u7b97\u304b\u3089\uff09\u3002 t {displaystylet} \u9069\u7528\u3055\u308c\u308b\u30af\u30e9\u30b9\u30bf\u30fc\u6f14\u7b97\u5b50\u3067\u3059 | \u03a60\u27e9 {displaystyle vert {phi _ {0}} rankle} \u6d3b\u6c17\u306e\u3042\u308b\u6c7a\u5b9a\u8981\u56e0\u3067\u4f5c\u3089\u308c\u305f\u7dda\u5f62\u306e\u7d44\u307f\u5408\u308f\u305b\u3002 \u306a\u3069\u306e\u4ed6\u306e\u30a2\u30d7\u30ed\u30fc\u30c1\u3068\u306f\u5bfe\u7167\u7684\u3067\u3059B.\u69cb\u6210\u76f8\u4e92\u4f5c\u7528\uff08CI\uff09\u306f\u3001\u30b5\u30a4\u30ba\u306e\u4e00\u8cab\u6027\u3068\u6d88\u706b\u306e\u6307\u6570\u95a2\u6570\u7684\u30a2\u30d7\u30ed\u30fc\u30c1\u3067\u3059\u3002 [6] \u30af\u30e9\u30b9\u30bf\u30fc\u6f14\u7b97\u5b50\u306f\u6b21\u306e\u5f62\u5f0f\u3067\u8a18\u8ff0\u3055\u308c\u3066\u3044\u307e\u3059\u3002 [5] t = T1+ T2+ T3+ \u22ef {displaystyle t = t_ {1}+t_ {2}+t_ {3}+cdots} \u3001 \u3057\u305f\u304c\u3063\u3066 t 1{displaystylet_ {1}} \u3059\u3079\u3066\u306e\u500b\u3005\u306e\u63d0\u6848\uff08\u30b7\u30f3\u30b0\u30eb\uff09\u306e\u30aa\u30da\u30ec\u30fc\u30bf\u30fc\u3001 t 2{displaystylet_ {2}} \u3059\u3079\u3066\u306e\u4e8c\u91cd\u63d0\u6848\uff08\u30c0\u30d6\u30eb\uff09\u306e\u30aa\u30da\u30ec\u30fc\u30bf\u30fc\u3001… is\u3002 \u3053\u308c\u3089\u306e\u63d0\u6848\u30aa\u30da\u30ec\u30fc\u30bf\u30fc\u306f\u6b21\u306e\u3088\u3046\u306b\u8868\u73fe\u3055\u308c\u307e\u3059\u3002 [5] T1= \u2211i\u2211ataia^aa^i\u3001 {displaystyle t_ {1} = sum _ {i} sum _ {a} t_ {a}^{i} {hat {a}}^{a} {hat {a}} _ {i}\u3001}} T2= 14\u2211i,j\u2211a,btabija^aa^ba^ja^i\u3001 {displaystyle t_ {2} = {frac {1} {4}} sum _ {i\u3001j} sum _ {a\u3001b} t_ {ab}^{ij} {hat {a}}^{a} {hat {a}}^{a {a} {a} {a} {{a}} {a}} {a}} _ {i}\u3001} \u305d\u3057\u3066\u4e00\u822c\u306e\u305f\u3081\u306b n {displaystyle n}  – \u30af\u30e9\u30b9\u30bf\u30fc\u6f14\u7b97\u5b50\u3092\u6298\u308a\u307e\u3059\uff1a [5] Tn= 1(n!)2\u2211i1,i2,\u2026,in\u2211a1,a2,\u2026,anta1,a2,\u2026,ani1,i2,\u2026,ina^a1a^a2… a^ana^in… a^i2a^i1\u3002 {displaystyle t_ {n} = {frac {1} {\uff08n\uff01\uff09^{2}} sum _ {i_ {1}\u3001i_ {2}\u3001ldots\u3001i_ {n}} _ _ {a_ {1}\u3001a_ {ndot\u3001a_ {a_ {a_ {a_ {a_ {a_ {a_ {a_ {{a_ {{a_ {{a_ {{ndot\u3001 2}\u3001ldots\u3001a_ {n}}^{i_ {1}\u3001i_ {2}\u3001ldots\u3001i_ {n}} {hat {a}}^{a_ {1}} {hat {a}}^{a_ {a_ {{a_} {a_ {a_ {{a_ {{a_}} {a_ {{a_}} a}} _ {i_ {n}} ldots {hat {a}} _ {i_ {2}} {hat {a}} _ {i_ {1}}\u3002}}} _ \u4e0a\u8a18\u306e\u5f0f\u3067 \uff08 a^a\u2020= \uff09\uff09 a^a{displaystyle\uff08{hat {a}} _ {a}^{dagger} =\uff09{hat {a}}^{a}} \u3068 a^i{displaystyle {hat {a}} _ {i}} \u767a\u96fb\u307e\u305f\u306f\u7d76\u6ec5\u6f14\u7b97\u5b50\u3002\u305d\u3053\u306b\u3044\u308b \u79c1 {displaystyle i} \u3068 j {displaystyle j} \u5360\u6709\u306e\u305f\u3081\u306b a {displaystyle a} \u3068\u3057\u3066\u3082  b {displaystyle b} \u7a7a\u3044\u3066\u3044\u306a\u3044\uff08\u7c92\u5b50\uff09\u8ecc\u9053\u306e\u5834\u5408\u3002 t 1{displaystylet_ {1}} \uff08\u30ef\u30f3\u30d4\u30fc\u30b9\u30af\u30e9\u30b9\u30bf\u30fc\u6f14\u7b97\u5b50\uff09\u304a\u3088\u3073 t 2{displaystylet_ {2}} \uff082\u90e8\u69cb\u6210\u306e\u30af\u30e9\u30b9\u30bf\u30fc\u6f14\u7b97\u5b50\uff09\u53c2\u7167\u95a2\u6570\u3092\u5909\u63db\u3057\u307e\u3059 | \u03a60\u27e9 {displaystyle vert {phi _ {0}} rankle} \u6307\u6570\u95a2\u6570\u306a\u3057\u3067\u4f7f\u7528\u3055\u308c\u3066\u3044\u308b\u5834\u5408\u3001\u5358\u7d14\u304a\u3088\u3073\u4e8c\u91cd\u6577\u8a2d\u30b9\u30ec\u30fc\u30bf\u30fc\u6c7a\u5b9a\u56e0\u5b50\u306e\u7dda\u5f62\u7d44\u307f\u5408\u308f\u305b\u3002\u6307\u6570\u30af\u30e9\u30b9\u30bf\u30fc\u6f14\u7b97\u5b50\u3092Wave\u95a2\u6570\u306b\u9069\u7528\u3059\u308b\u3068\u3001\u306e\u3055\u307e\u3056\u307e\u306a\u52b9\u529b\u3092\u4f7f\u7528\u3067\u304d\u307e\u3059 t 1{displaystylet_ {1}} \u3068 t 2{displaystylet_ {2}} \u305d\u308c\u306f\u3001\u7d50\u679c\u306e\u5f0f\u306b\u4e8c\u91cd\u5ef6\u9593\u306e\u6c7a\u5b9a\u8981\u56e0\u3092\u4f5c\u6210\u3057\u307e\u3059\u3002\u672a\u77e5\u306e\u4fc2\u6570\u306e\u6c7a\u5b9a t ai{displaystyle t_ {a}^{i}} \u3068 t abij{displaystyle t_ {ab}^{ij}} \u8fd1\u4f3c\u30bd\u30ea\u30e5\u30fc\u30b7\u30e7\u30f3\u306b\u5fc5\u8981\u3067\u3059 | \u03c6 \u27e9 {displaystyle vert {psi} rangle} \u898b\u3064\u3051\u308b\u306b\u306f\u3002 \u6307\u6570\u6f14\u7b97\u5b50 \u305d\u3046\u3067\u3059 T{displaystyle e^{t}} \u30c6\u30a4\u30e9\u30fc\u30b7\u30ea\u30fc\u30ba\u3067\u8868\u73fe\u3067\u304d\u307e\u3059\uff08\u3053\u3053\u306b\u306e\u307f t 1{displaystylet_ {1}} \u3068 t 2{displaystylet_ {2}} \u8003\u616e\u306b\u5165\u308c\u3066\uff09\uff1a [5] eT= \u521d\u3081 + t + 12!T2+ \u22ef = \u521d\u3081 + T1+ T2+ 12T12+ T1T2+ 12T22+ \u22ef {displaystyle e^{t} = 1+t+{frac {1} {2\uff01}} t^{2}+cdots = 1+t_ {1}+t_ {2}+{frac {1} {2}}}} t_ {1}^{{2}+t_ {1} {1} {1} {1} {1} {1} {1} {1} {1} {1} {1} } t_ {2}^{2}+cdots} \u3053\u306e\u30b7\u30ea\u30fc\u30ba\u306f\u6700\u7d42\u7684\u306b\u5b9f\u969b\u306b\u5b9f\u8df5\u3055\u308c\u3066\u3044\u307e\u3059\u304c\u3001\u6700\u7d42\u7684\u306b\u306f\u63d0\u6848\u306e\u6570\u3068\u540c\u69d8\u306b\u3001\u6700\u7d42\u7684\u306b\u306f\u975e\u5e38\u306b\u5927\u304d\u3044\u305f\u3081\u3001\u6700\u65b0\u306e\u9ad8\u6027\u80fd\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u30fc\u3067\u3055\u3048\u8a08\u7b97\u304c\u56f0\u96e3\u3067\u3059\u3002\u3057\u305f\u304c\u3063\u3066\u3001\u8a08\u7b97\u306f\u3001\u7279\u5b9a\u306e\u6570\u306e\u9ad8\u3044\u63d0\u6848\u306b\u5f93\u3063\u3066\u30ad\u30e3\u30f3\u30bb\u30eb\u3055\u308c\u307e\u3059\u3002 z\u3002 B. CCSD\u3067\u306f\u3001\u30b7\u30f3\u30b0\u30eb\u3068\u30c0\u30d6\u30eb\u30b9\u4fc2\u6570\u306e\u7a4d\u306b\u3088\u308b\u9ad8\u52b1\u8d77\u30bf\u30a4\u30d7\u8fd1\u4f3c\u3002\u958b\u767a\u306f\u3001\u30b7\u30f3\u30b0\u30eb\u3068\u4e8c\u91cd\u306e\u7d44\u307f\u5408\u308f\u305b\u3067\u7121\u9650\u306b\u306a\u308b\u307e\u3067\u5b9f\u884c\u3055\u308c\u307e\u3059\u304c\u3001\u300c\u7d14\u7c8b\u306a\u300d\u30c8\u30ea\u30d7\u30eb\u306e\u63d0\u6848\u3084\u8c61\u9650\u306a\u3069\u306f\u3042\u308a\u307e\u305b\u3093\u3002 [5] \u5f93\u6765\u306eCC\u30e1\u30bd\u30c3\u30c9\u306e\u5206\u985e\u306f\u3001\u306e\u5b9a\u7fa9\u306b\u3042\u308b\u6700\u3082\u591a\u304f\u306e\u63d0\u6848\u306b\u57fa\u3065\u3044\u3066\u3044\u307e\u3059 t {displaystylet} \u8a31\u53ef\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u7d50\u5408\u3055\u308c\u305f\u30af\u30e9\u30b9\u30bf\u30fc\u30e1\u30bd\u30c3\u30c9\u306e\u7565\u8a9e\u306f\u3001\u901a\u5e38\u3001\u300cCC\u300d\u3068\u3044\u3046\u6587\u5b57\u3067\u59cb\u307e\u308a\u3001\u6b21\u306e\u3068\u304a\u308a\u3067\u3059\u3002 \u5358\u4e00\u306e\u63d0\u6848\uff08CC\u30e1\u30bd\u30c3\u30c9\u306e\u7528\u8a9e\u3092\u7701\u7565 \u30b7\u30f3\u30b0\u30eb \uff09\uff09 D-\u4e8c\u91cd\u63d0\u6848\u306e\u5834\u5408\uff08 \u30c0\u30d6\u30eb \uff09\uff09 T-\u30c8\u30ea\u30d7\u30eb\u523a\u6fc0\u306e\u5834\u5408\uff08 \u30c8\u30ea\u30d7\u30eb \uff09\uff09 Q-\u63d0\u6848\u306e4\u500d\uff08 Quadruplets \uff09\uff09 \u305d\u3046\u3067\u3059 t {displaystylet} -CCSDT\u30c0\u30a4\u30d5\u30a9\u30fc\u30e0\u306e\u30aa\u30da\u30ec\u30fc\u30bf\u30fc\uff1a t = T1+ T2+ T3\u3002 {displaystyle t = t_ {1}+t_ {2}+t_ {3}\u3002} \u4e38\u62ec\u5f27\u5185\u306e\u6587\u5b57\u306f\u3001\u3053\u308c\u3089\u306e\u7528\u8a9e\u304c\u65ad\u5c64\u7406\u8ad6\u306b\u57fa\u3065\u3044\u3066\u8a08\u7b97\u3055\u308c\u308b\u3053\u3068\u3092\u793a\u3057\u3066\u3044\u307e\u3059\u3002\u305f\u3068\u3048\u3070\u3001CCSD\uff08T\uff09\u306f\u6b21\u306e\u3068\u304a\u308a\u3067\u3059\u3002 \u30b7\u30f3\u30b0\u30eb\u3068\u30c0\u30d6\u30eb\u306e\u5b8c\u5168\u306a\u6271\u3044\u3092\u4f34\u3046CC\u3002 \u63a5\u7d9a\u3055\u308c\u305f\u30c8\u30ea\u30d7\u30eb\u8ca2\u732e\u306e\u63a8\u5b9a\u5024\u306f\u3001\u591a\u4f53\u900f\u904e\u7406\u8ad6\u306e\u4f7f\u7528\u4e0b\u3067\u975e\u6587\u5b66\u7684\u306b\u8a08\u7b97\u3055\u308c\u307e\u3059\u3002 \u591a\u304f\u306e\u5834\u5408\u3001CCSD\u8a08\u7b97\u3067\u5341\u5206\u306a\u7d50\u679c\u306b\u5341\u5206\u3067\u3059\u3002\u3088\u308a\u826f\u3044\u7d50\u679c\u306fz\u3067\u3059\u3002 B. CCSDT\u307e\u305f\u306fCCSDTQ\u3092\u4f7f\u7528\u3057\u307e\u3059\u304c\u3001\u305d\u306e\u6b20\u70b9\u306f\u6025\u901f\u306b\u5897\u52a0\u3059\u308b\u30b3\u30b9\u30c8\u3067\u3059\u3002\u7279\u5225\u306a\u30bf\u30a4\u30d7\u306eCCSD\uff08T\uff09\u306f\u3001\u6700\u65b0\u306e\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u30fc\u5316\u5b66\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u30c6\u30af\u30ce\u30ed\u30b8\u30fc\u3067\u3042\u308bDLPNO-CCSD\uff08T\uff09\u3067\u4f7f\u7528\u3055\u308c\u3066\u3044\u307e\u3059\u3002 dlpno-ccsd\uff08t\uff09 [7] \u300c\u30c9\u30e1\u30a4\u30f3\u30d9\u30fc\u30b9\u306e\u30ed\u30fc\u30ab\u30eb\u30da\u30a2\u30ca\u30c1\u30e5\u30e9\u30eb\u30aa\u30fc\u30d3\u30bf\u30eb\u300dCCSD\uff08T\uff09\u306e\u7565\u3067\u3059\u3002\u3053\u306e\u65b9\u6cd5\u306f\u3001\u5143\u306eCCSD\u30e1\u30bd\u30c3\u30c9\u306e\u8fd1\u4f3c\u306b\u57fa\u3065\u3044\u3066\u3044\u307e\u3059\u304c\u3001\u534a\u6a19\u6e96\u7684\u306a\u30a2\u30d7\u30ed\u30fc\u30c1\u306f\u5927\u5e45\u306b\u8cbb\u7528\u5bfe\u52b9\u679c\u304c\u9ad8\u3044\u305f\u3081\u3001\u4e2d\u898f\u6a21\u304b\u3089\u5927\u5206\u5b50\u7cfb\u306e\u8a08\u7b97\u3092\u5b9f\u884c\u3067\u304d\u307e\u3059\u3002\u3053\u308c\u306f\u3001\u5f93\u6765\u306eCCSD\uff08T\uff09\u30e1\u30bd\u30c3\u30c9\u306e\u6570\u5b66\u7684\u306b\u7cbe\u5ea6\u306b\u57fa\u3065\u3044\u3066\u4e0d\u53ef\u80fd\u3067\u3042\u308a\u3001\u5206\u5b50\u30ab\u30c3\u30d7\u30eb\u306e\u6b63\u78ba\u306a\u30b9\u30ad\u30e3\u30f3\u306a\u3069\u3001\u307e\u3063\u305f\u304f\u65b0\u3057\u3044\u30a2\u30d7\u30ea\u30b1\u30fc\u30b7\u30e7\u30f3\u9818\u57df\u3092\u958b\u304d\u307e\u3059\u3002 [8] DFT-D\u30e1\u30bd\u30c3\u30c9\u3067\u53ef\u80fd\u306a\u3088\u308a\u3082\u591a\u304f\u306e\u6b63\u78ba\u3055 [9] \u3002 CCSD\uff08T\uff09\u306f\u3001\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u30fc\u5316\u5b66\u306e\u300c\u30b4\u30fc\u30eb\u30c7\u30f3\u30b9\u30bf\u30f3\u30c0\u30fc\u30c9\u300d\u3068\u547c\u3070\u308c\u307e\u3059\u3002 [\u5341] \u2191 a b  \u30e4\u30f3\u30b0\u3001\u30c7\u30d3\u30c3\u30c9C\u3002\uff1a \u8a08\u7b97\u5316\u5b66\uff1a\u73fe\u5b9f\u4e16\u754c\u306e\u554f\u984c\u306b\u6280\u8853\u3092\u9069\u7528\u3059\u308b\u305f\u3081\u306e\u5b9f\u7528\u7684\u306a\u30ac\u30a4\u30c9 \u3002 Wiley\u3001New York 2001\u3001ISBN 0-471-33368-9\u3001 S.  25 \u3002   \u2191  jiz\u00edx\u00ed\u017eek\uff1a \u539f\u5b50\u304a\u3088\u3073\u5206\u5b50\u7cfb\u306e\u76f8\u95a2\u554f\u984c\u306b\u3064\u3044\u3066\u3002\u91cf\u5b50\u30d5\u30a3\u30fc\u30eb\u30c9\u306e\u7406\u8ad6\u7684\u65b9\u6cd5\u3092\u4f7f\u7528\u3057\u305f\u30a6\u30eb\u30bb\u30eb\u578b\u62e1\u5f35\u306b\u304a\u3051\u308b\u6ce2\u52d5\u95a2\u6570\u6210\u5206\u306e\u8a08\u7b97 \u3002\u306e\uff1a \u5316\u5b66\u7269\u7406\u5b66\u306e\u30b8\u30e3\u30fc\u30ca\u30eb \u3002 45\u5e74\u3001 \u3044\u3044\u3048\u3002  11 \u30011966\u3001 S.  4256 \u3001doi\uff1a 10.1063\/1,1727484 \u3001bibcode\uff1a 1966jchph..45.4256c \u3002   \u2191  O.\u30b7\u30ca\u30ce\u30eb\u3001K\u3002\u30d6\u30eb\u30fc\u30af\u30ca\u30fc\uff1a \u539f\u5b50\u306b\u304a\u3051\u308b\u96fb\u5b50\u76f8\u95a2\u3078\u306e3\u3064\u306e\u30a2\u30d7\u30ed\u30fc\u30c1 \u3002\u30a4\u30a7\u30fc\u30eb\u5927\u5b66\u30d7\u30ec\u30b9\u30011971\u5e74\u3001ISBN 0-300-01147-4\u3002  \u305d\u306e\u4e2d\u306e\u53c2\u7167  \u2191  OktaySi’nano\u011flu\uff1a \u539f\u5b50\u3068\u5206\u5b50\u306e\u591a\u304f\u306e\u96fb\u5b50\u7406\u8ad6\u3002 I.\u30b7\u30a7\u30eb\u3001\u96fb\u5b50\u30da\u30a2\u5bfe\u591a\u96fb\u5b50\u76f8\u95a2 \u3002\u306e\uff1a \u5316\u5b66\u7269\u7406\u5b66\u306e\u30b8\u30e3\u30fc\u30ca\u30eb \u3002 36\u5e74\u76ee\u3001 \u3044\u3044\u3048\u3002  3 \u30011962\u5e74\u3001 S.  706 \u3001doi\uff1a 10.1063\/1,1732596 \u3001bibcode\uff1a 1962jchph..36..706s \u3002   \u2191 a b c d \u305d\u3046\u3067\u3059 f g  \u30b8\u30a7\u30f3\u30bb\u30f3\u3001\u30d5\u30e9\u30f3\u30af\uff1a \u8a08\u7b97\u5316\u5b66\u306e\u7d39\u4ecb \u3002\u7b2c3\u7248\u7248\u3002\u30c1\u30c1\u30a7\u30b9\u30bf\u30fc\u30a6\u30a7\u30b9\u30c8\u30b5\u30bb\u30c3\u30af\u30b9\u3001\u30a4\u30ae\u30ea\u30b9\u3001ISBN 978-1-118-82599-0\u3001 S.  169\u2013174 \u3002   \u2191  Trygve Helgaker\u3001Jeppe Olsen\u3001Poul Jorgensen\uff1a \u5206\u5b50\u96fb\u5b50\u69cb\u9020\u7406\u8ad6 \u3002\u518d\u7248\u7248\u3002 Wiley-Blackwell\u3001Chichester 2013\u3001ISBN 978-1-118-53147-1\u3002   \u2191  Yang Guo\u3001Christoph Riplinger\u3001Ute Becker\u3001Dimitrios G. Liakos\u3001Yury Minenkov\uff1a \u901a\u4fe1\uff1a\u30c9\u30e1\u30a4\u30f3\u30d9\u30fc\u30b9\u306e\u30ed\u30fc\u30ab\u30eb\u30da\u30a2\u30ca\u30c1\u30e5\u30e9\u30eb\u30aa\u30fc\u30d3\u30bf\u30eb\u30d9\u30fc\u30b9\u306e\u30b7\u30f3\u30b0\u30eb\u3068\u30c0\u30d6\u30eb\u30ab\u30c3\u30d7\u30eb\u30af\u30e9\u30b9\u30bf\u30fc\u30e1\u30bd\u30c3\u30c9[DLPNO-CCSD\uff08T\uff09]\u306e\u6539\u5584\u3055\u308c\u305f\u7dda\u5f62\u30b9\u30b1\u30fc\u30ea\u30f3\u30b0\u6442\u52d5\u30c8\u30ea\u30e5\u30fc\u30e0\u88dc\u6b63\u88dc\u6b63 \u3002\u306e\uff1a \u5316\u5b66\u7269\u7406\u5b66\u306e\u30b8\u30e3\u30fc\u30ca\u30eb \u3002 \u30d0\u30f3\u30c9  148 \u3001 \u3044\u3044\u3048\u3002  \u521d\u3081 \u30014\u30022018\u5e741\u6708\u3001ISSN 0021-9606 \u3001 S.  0111101 \u3001doi\uff1a 10.1063\/1,5011798 \uff08 Scitation.org [2021\u5e745\u670820\u65e5\u306b\u30a2\u30af\u30bb\u30b9]\uff09\u3002   \u2191  Yury Minenkov\u3001Edrisse Chermak\u3001Luigi Cavallo\uff1a \u786c\u8ca8\u91d1\u5c5e\u967d\u30a4\u30aa\u30f3\u932f\u4f53\u304b\u3089\u306e\u975e\u5171\u6709\u7d50\u5408\u89e3\u96e2\u30a8\u30f3\u30bf\u30eb\u30d4\u30fc\u306eDLPNO \u2013 CCSD\uff08T\uff09\u30e1\u30bd\u30c3\u30c9\u306e\u7cbe\u5ea6 \u3002\u306e\uff1a \u5316\u5b66\u7406\u8ad6\u3068\u8a08\u7b97\u306e\u30b8\u30e3\u30fc\u30ca\u30eb \u3002 \u30d0\u30f3\u30c9  11 \u3001 \u3044\u3044\u3048\u3002  \u5341 \u30014\u30022015\u5e749\u6708\u3001ISSN 1549-9618 \u3001 S.  4664\u20134676 \u3001doi\uff1a 10.1021\/acs.jctc.5b00584 \uff08 Acs.org [PDF; 2021\u5e745\u670820\u65e5\u306b\u30a2\u30af\u30bb\u30b9]\uff09\u3002   \u2191  Yang Guo\u3001Christoph Riplinger\u3001Ute Becker\u3001Dimitrios G. Liakos\u3001Yury Minenkov\uff1a \u901a\u4fe1\uff1a\u30c9\u30e1\u30a4\u30f3\u30d9\u30fc\u30b9\u306e\u30ed\u30fc\u30ab\u30eb\u30da\u30a2\u30ca\u30c1\u30e5\u30e9\u30eb\u30aa\u30fc\u30d3\u30bf\u30eb\u30d9\u30fc\u30b9\u306e\u30b7\u30f3\u30b0\u30eb\u3068\u30c0\u30d6\u30eb\u30ab\u30c3\u30d7\u30eb\u30af\u30e9\u30b9\u30bf\u30fc\u30e1\u30bd\u30c3\u30c9[DLPNO-CCSD\uff08T\uff09]\u306e\u6539\u5584\u3055\u308c\u305f\u7dda\u5f62\u30b9\u30b1\u30fc\u30ea\u30f3\u30b0\u6442\u52d5\u30c8\u30ea\u30e5\u30fc\u30e0\u88dc\u6b63\u88dc\u6b63 \u3002\u306e\uff1a \u5316\u5b66\u7269\u7406\u5b66\u306e\u30b8\u30e3\u30fc\u30ca\u30eb \u3002 \u30d0\u30f3\u30c9  148 \u3001 \u3044\u3044\u3048\u3002  \u521d\u3081 \u30014\u30022018\u5e741\u6708\u3001ISSN 0021-9606 \u3001 S.  0111101 \u3001doi\uff1a 10.1063\/1,5011798 \uff08 Scitation.org [2021\u5e745\u670820\u65e5\u306b\u30a2\u30af\u30bb\u30b9]\uff09\u3002   \u2191  Yang Guo\u3001Christoph Riplinger\u3001Ute Becker\u3001Dimitrios G. Liakos\u3001Yury Minenkov\uff1a \u901a\u4fe1\uff1a\u30c9\u30e1\u30a4\u30f3\u30d9\u30fc\u30b9\u306e\u30ed\u30fc\u30ab\u30eb\u30da\u30a2\u30ca\u30c1\u30e5\u30e9\u30eb\u30aa\u30fc\u30d3\u30bf\u30eb\u30d9\u30fc\u30b9\u306e\u30b7\u30f3\u30b0\u30eb\u3068\u30c0\u30d6\u30eb\u30ab\u30c3\u30d7\u30eb\u30af\u30e9\u30b9\u30bf\u30fc\u30e1\u30bd\u30c3\u30c9[DLPNO-CCSD\uff08T\uff09]\u306e\u6539\u5584\u3055\u308c\u305f\u7dda\u5f62\u30b9\u30b1\u30fc\u30ea\u30f3\u30b0\u6442\u52d5\u30c8\u30ea\u30e5\u30fc\u30e0\u88dc\u6b63\u88dc\u6b63 \u3002\u306e\uff1a \u5316\u5b66\u7269\u7406\u5b66\u306e\u30b8\u30e3\u30fc\u30ca\u30eb \u3002 \u30d0\u30f3\u30c9  148 \u3001 \u3044\u3044\u3048\u3002  \u521d\u3081 \u30014\u30022018\u5e741\u6708\u3001ISSN 0021-9606 \u3001 S.  0111101 \u3001doi\uff1a 10.1063\/1,5011798 \uff08 Scitation.org [2021\u5e745\u670820\u65e5\u306b\u30a2\u30af\u30bb\u30b9]\uff09\u3002           (adsbygoogle = window.adsbygoogle || []).push({});after-content-x4"},{"@context":"http:\/\/schema.org\/","@type":"BreadcrumbList","itemListElement":[{"@type":"ListItem","position":1,"item":{"@id":"https:\/\/wiki.edu.vn\/all2jp\/wiki11\/#breadcrumbitem","name":"Enzyklop\u00e4die"}},{"@type":"ListItem","position":2,"item":{"@id":"https:\/\/wiki.edu.vn\/all2jp\/wiki11\/archives\/12732#breadcrumbitem","name":"\u7d50\u5408\u30af\u30e9\u30b9\u30bf\u30fc – \u30a6\u30a3\u30ad\u30da\u30c7\u30a3\u30a2"}}]}]