绗竴鎬у師鐞嗚绠楁柟娉?/p>
寮曡█
鍓嶉潰璁茶堪鐨勬湁闄愬厓鍜屾湁闄愬樊鍒嗙瓑鏁板�艰绠楁柟娉曚腑锛屾眰瑙ｇ殑杩囩▼涓渶瑕佺煡閬撲竴
浜涚墿鐞嗗弬閲忥紝
濡傛俯搴﹀満鏂圭▼涓殑鐑紶瀵肩郴鏁板拰娴撳害鍦烘柟绋嬩腑鐨勬墿鏁ｇ郴鏁扮瓑锛?/p>
杩欎簺
鍙傞噺闅忕潃鏉愭枡鐨勪笉鍚岃�屾敼鍙橈紝
闇�瑕侀�氳繃瀹為獙鎴栫粡楠屾潵纭畾锛?/p>
鎵�浠ヨ繖浜涙柟娉曚篃鍙仛
缁忛獙鎴栬�呭崐缁忛獙鏂规硶銆?/p>
鑰岀涓�鎬у師鐞嗚绠楁柟娉曞彧闇�瑕佺煡閬撳嚑涓熀鏈殑鐗╃悊鍙傞噺濡?/p>
鐢靛瓙璐ㄩ噺銆佺數瀛愮殑鐢甸噺銆佸師瀛愮殑璐ㄩ噺銆佸師瀛愮殑鏍哥數鑽锋暟銆佸竷鏈楀厠甯告暟銆佹尝灏斿崐寰?/p>
绛夛紝
鑰屼笉闇�瑕佺煡閬撻偅浜涚粡楠屾垨鍗婄粡楠岀殑鍙傛暟銆?/p>
绗竴鎬у師鐞嗚绠楁柟娉曠殑鐞嗚鍩虹鏄?/p>
閲忓瓙鍔涘锛屽嵆瀵逛綋绯昏枦瀹氶鏂圭▼鐨勬眰瑙ｃ�?/p>
閲忓瓙鍔涘鏄弽鏄犲井瑙傜矑瀛愯繍鍔ㄨ寰嬬殑鐞嗚銆?/p>
閲忓瓙鍔涘鐨勫嚭鐜帮紝
浣垮緱浜轰滑瀵逛簬
鐗╄川寰缁撴瀯鐨勮璇嗘棩鐩婃繁鍏ャ�?/p>
鍘熷垯涓婏紝
閲忓瓙鍔涘瀹屽叏鍙互瑙ｉ噴鍘熷瓙涔嬮棿鏄浣?/p>
鐩镐簰浣滅敤浠庤�屾瀯鎴愬浐浣撶殑銆傞噺瀛愬姏瀛﹀湪鐗╃悊銆佸寲瀛︺�佹潗鏂欍�佺敓鐗╀互鍙婅澶氱幇浠ｆ妧
鏈腑寰楀埌浜嗗箍娉涚殑搴旂敤銆?/p>
浠ラ噺瀛愬姏瀛︿负鍩虹鑰屽彂灞曡捣鏉ョ殑鍥轰綋鐗╃悊瀛︼紝
浣夸汉浠悶
娓呬簡鈥滀负浠�涔堢墿璐ㄦ湁鍗婂浣撱�佸浣撱�佺粷缂樹綋鐨勫尯鍒�濈瓑涓�绯诲垪鍩烘湰闂锛屽紩鍙戜簡
閫氳鎶�鏈拰璁＄畻鏈烘妧鏈殑閲嶅ぇ鍙橀潻銆?/p>
鐩墠锛?/p>
缁撳悎楂橀�熷彂灞曠殑璁＄畻鏈烘妧鏈缓绔嬭捣鏉?/p>
鐨勮绠楁潗鏂欑瀛﹀凡缁忓湪鏉愭枡璁捐銆佺墿鎬х爺绌舵柟闈㈠彂鎸ョ潃瓒婃潵瓒婇噸瑕佺殑浣滅敤銆?/p>
浣嗘槸鍥轰綋鏄叿鏈夛綖
10
23
鏁伴噺绾х矑瀛愮殑澶氱矑瀛愮郴缁燂紝
鍏蜂綋搴旂敤閲忓瓙鐞嗚鏃朵細瀵?/p>
鑷寸墿鐞嗘柟绋嬭繃浜庡鏉備互鑷充簬鏃犳硶姹傝В锛?/p>
鎵�浠ュ皢閲忓瓙鐞嗚搴旂敤浜庡浐浣撶郴缁熷繀椤婚噰鐢?/p>
涓�浜涜繎浼煎拰绠�鍖栥�?/p>
缁濈儹杩戜技锛?/p>
Born-Oppenheimei
杩戜技锛夊皢鐢靛瓙鐨勮繍鍔ㄥ拰鍘熷瓙鏍哥殑
杩愬姩鍒嗗紑锛屼粠鑰屽皢澶氱矑瀛愮郴缁熺畝鍖栦负澶氱數瀛愮郴缁熴�?/p>
Hartree-Fock
杩戜技灏嗗鐢靛瓙闂?/p>
棰樼畝鍖栦负浠呬笌浠ュ崟鐢靛瓙娉㈠嚱鏁?/p>
锛堝垎瀛愯建閬擄級
涓哄熀鏈彉閲忕殑鍗曠矑瀛愰棶棰樸�?/p>
浣嗘槸鍏朵腑
娉㈠嚱鏁扮殑琛屽垪寮忚〃绀轰娇寰楁眰瑙ｉ渶瑕侀潪甯稿ぇ鐨勮绠楅噺锛?/p>
瀵逛簬鐮旂┒鍒嗗瓙浣撶郴锛?/p>
浠栧彲浠?/p>
浣滀负涓�涓緢濂界殑鍑哄彂鐐癸紝
浣嗘槸涓嶉�備簬鐮旂┒鍥烘�佷綋绯汇�?/p>
1964
骞达紝
Hohenberg
鍜?/p>
Kohn
鎻愬嚭浜嗕弗鏍肩殑瀵嗗害娉涘嚱鐞嗚锛?/p>
Density Functional Theory, DFT
锛?/p>
銆傚畠寤虹珛鍦ㄩ潪鍧囧寑
鐢靛瓙姘旂悊璁哄熀纭�涔嬩笂锛?/p>
浠ョ矑瀛愭暟瀵嗗害
(
)
r
飦?/p>
r
浣滀负鍩烘湰鍙橀噺銆?/p>
1965
骞达紝
Kohn
鍜?/p>
Sham
鎻愬嚭
Kohn-Sham
鏂圭▼灏嗗鏉傜殑澶氱數瀛愰棶棰樺強鍏跺搴旂殑钖涘畾璋旀柟绋嬭浆鍖栦负鐩稿绠�
鍗曠殑鍗曠數瀛愰棶棰樺強鍗曠數瀛?/p>
Kohn-Sham
鏂圭▼銆?/p>
灏嗙簿纭殑瀵嗗害娉涘嚱鐞嗚搴旂敤鍒板疄闄咃紝