{"id":1773,"date":"2019-05-22T02:47:44","date_gmt":"2019-05-22T02:47:44","guid":{"rendered":"http:\/\/www.meetyoucarbide.com\/single-post-the-first-lesson-that-needs-to-be-mastered-in-first-principles-calculations-an-overview-of-the-basic-theory-and-development-of-dft\/"},"modified":"2020-05-04T13:12:06","modified_gmt":"2020-05-04T13:12:06","slug":"the-first-lesson-that-needs-to-be-mastered-in-first-principles-calculations-an-overview-of-the-basic-theory-and-development-of-dft","status":"publish","type":"post","link":"https:\/\/www.meetyoucarbide.com\/vi\/bai-hoc-dau-tien-can-phai-lam-chu-trong-dau-cac-nguyen-tac-tinh-mot-tong-quan-cua-co-ban-ly-thuyet-va-phat-trien-cua-dft\/","title":{"rendered":"B\u00e0i h\u1ecdc \u0111\u1ea7u ti\u00ean c\u1ea7n \u0111\u01b0\u1ee3c n\u1eafm v\u1eefng trong c\u00e1c t\u00ednh to\u00e1n nguy\u00ean t\u1eafc \u0111\u1ea7u ti\u00ean: t\u1ed5ng quan v\u1ec1 l\u00fd thuy\u1ebft c\u01a1 b\u1ea3n v\u00e0 s\u1ef1 ph\u00e1t tri\u1ec3n c\u1ee7a DFT"},"content":{"rendered":"
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L\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 (DFT) \u0111\u00e3 \u0111\u01b0\u1ee3c s\u1eed d\u1ee5ng r\u1ed9ng r\u00e3i trong c\u00e1c l\u0129nh v\u1ef1c v\u1eadt l\u00fd v\u1eadt ch\u1ea5t ng\u01b0ng t\u1ee5, khoa h\u1ecdc v\u1eadt li\u1ec7u, h\u00f3a h\u1ecdc l\u01b0\u1ee3ng t\u1eed v\u00e0 khoa h\u1ecdc s\u1ef1 s\u1ed1ng nh\u01b0 m\u1ed9t ph\u01b0\u01a1ng ph\u00e1p g\u1ea7n \u0111\u00fang \u0111\u1ec3 x\u1eed l\u00fd c\u00e1c h\u1ec7 nhi\u1ec1u h\u1ea1t. V\u00ed d\u1ee5, H\u00ecnh 1 (c) l\u00e0 c\u1ea5u tr\u00fac si\u00eau t\u1ebf b\u00e0o 72 nguy\u00ean t\u1eed \u0111\u01b0\u1ee3c t\u00ednh b\u1eb1ng ph\u01b0\u01a1ng ph\u00e1p DFT [1]. Ph\u01b0\u01a1ng ph\u00e1p m\u00f4 ph\u1ecfng t\u00ednh to\u00e1n khoa h\u1ecdc v\u1eadt li\u1ec7u d\u1ef1a tr\u00ean DFT kh\u00f4ng ch\u1ec9 c\u00f3 th\u1ec3 nghi\u00ean c\u1ee9u c\u00e1c v\u1eadt li\u1ec7u hi\u1ec7n c\u00f3 m\u00e0 c\u00f2n c\u00f3 th\u1ec3 d\u1ef1 \u0111o\u00e1n c\u00e1c v\u1eadt li\u1ec7u m\u1edbi. <\/div>\n

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H\u00ecnh 1 (a) Li\u00ean k\u1ebft ti\u1ec1m n\u0103ng gi\u1eefa \u0111\u1eb7c \u0111i\u1ec3m hi\u1ec3n vi, c\u1ea5u tr\u00fac, qu\u00e1 tr\u00ecnh x\u1eed l\u00fd, \u0111\u1eb7c t\u00ednh v\u00e0 t\u00ednh ch\u1ea5t, (b) D\u1eef li\u1ec7u APT cho h\u1ee3p kim Al-Cu-Mg ch\u1ee9a kho\u1ea3ng 20 tri\u1ec7u nguy\u00ean t\u1eed, (c) 72 nguy\u00ean t\u1eed cho t\u00ednh to\u00e1n DFT V\u00ed d\u1ee5 Supercell<\/div>\n
M\u1ed9t h\u00e0m l\u00e0 m\u1ed9t \u00e1nh x\u1ea1 t\u1eeb kh\u00f4ng gian vect\u01a1 sang v\u00f4 h\u01b0\u1edbng, m\u1ed9t h\u00e0m c\u1ee7a m\u1ed9t h\u00e0m. B\u1ea3ng 1 li\u1ec7t k\u00ea m\u1ed9t s\u1ed1 lo\u1ea1i h\u00e0m m\u1eadt \u0111\u1ed9 \u0111\u00e3 \u0111\u01b0\u1ee3c \u0111\u1ec1 xu\u1ea5t, m\u1ed9t s\u1ed1 c\u00f3 ngu\u1ed3n g\u1ed1c t\u1eeb c\u01a1 h\u1ecdc l\u01b0\u1ee3ng t\u1eed c\u01a1 b\u1ea3n v\u00e0 m\u1ed9t s\u1ed1 c\u00f3 ngu\u1ed3n g\u1ed1c t\u1eeb c\u00e1c h\u00e0m tham s\u1ed1, m\u1ed7i lo\u1ea1i \u0111\u1ec1u c\u00f3 nh\u1eefng \u01b0u nh\u01b0\u1ee3c \u0111i\u1ec3m v\u00e0 ph\u1ea1m vi \u1ee9ng d\u1ee5ng ri\u00eang [2]. B\u1ea3n ch\u1ea5t c\u1ee7a ph\u01b0\u01a1ng ph\u00e1p DFT l\u00e0 s\u1eed d\u1ee5ng m\u1eadt \u0111\u1ed9 \u0111i\u1ec7n t\u1eed l\u00e0m ch\u1ea5t mang c\u1ee7a t\u1ea5t c\u1ea3 th\u00f4ng tin \u1edf tr\u1ea1ng th\u00e1i c\u01a1 b\u1ea3n ph\u00e2n t\u1eed (nguy\u00ean t\u1eed), ch\u1ee9 kh\u00f4ng ph\u1ea3i l\u00e0 h\u00e0m s\u00f3ng c\u1ee7a m\u1ed9t \u0111i\u1ec7n t\u1eed \u0111\u01a1n l\u1ebb, \u0111\u1ec3 h\u1ec7 th\u1ed1ng nhi\u1ec1u \u0111i\u1ec7n t\u1eed c\u00f3 th\u1ec3 bi\u1ebfn \u0111\u1ed5i th\u00e0nh v\u1ea5n \u0111\u1ec1 electron \u0111\u1ed9c th\u00e2n. Gi\u1ea3 s\u1eed r\u1eb1ng s\u1ed1 electron l\u00e0 N, s\u1ed1 bi\u1ebfn trong h\u00e0m s\u00f3ng l\u00e0 3N, v\u00e0 l\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 gi\u1ea3m s\u1ed1 bi\u1ebfn th\u00e0nh ba bi\u1ebfn kh\u00f4ng gian, \u0111i\u1ec1u n\u00e0y gi\u00fap \u0111\u01a1n gi\u1ea3n h\u00f3a qu\u00e1 tr\u00ecnh t\u00ednh to\u00e1n v\u00e0 \u0111\u1ea3m b\u1ea3o \u0111\u1ed9 ch\u00ednh x\u00e1c c\u1ee7a ph\u00e9p t\u00ednh.<\/div>\n
B\u1ea3ng 1 M\u1ed9t s\u1ed1 ki\u1ec3u h\u00e0m m\u1eadt \u0111\u1ed9 g\u1ea7n \u0111\u00fang<\/div>\n

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S\u1ef1 ph\u00e1t tri\u1ec3n c\u1ee7a l\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 c\u00f3 th\u1ec3 \u0111\u01b0\u1ee3c chia th\u00e0nh ba giai \u0111o\u1ea1n. Giai \u0111o\u1ea1n \u0111\u1ea7u ti\u00ean l\u00e0 v\u00e0o n\u0103m 1927. Thomas v\u00e0 Fermi \u0111\u1ec1 xu\u1ea5t m\u00f4 h\u00ecnh Thomas-Fermi d\u1ef1a tr\u00ean gi\u1ea3 thuy\u1ebft kh\u00ed \u0111i\u1ec7n t\u1eed l\u00fd t\u01b0\u1edfng trong \u0111i\u1ec1u ki\u1ec7n l\u00fd t\u01b0\u1edfng. L\u1ea7n \u0111\u1ea7u ti\u00ean, kh\u00e1i ni\u1ec7m l\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 \u0111\u01b0\u1ee3c \u0111\u01b0a ra, l\u00fd thuy\u1ebft n\u00e0y tr\u1edf th\u00e0nh nguy\u00ean m\u1eabu c\u1ee7a ph\u01b0\u01a1ng ph\u00e1p DFT sau n\u00e0y.<\/div>\n
\u0110i\u1ec3m kh\u1edfi \u0111\u1ea7u c\u1ee7a m\u00f4 h\u00ecnh Thomas-Fermi l\u00e0 gi\u1ea3 \u0111\u1ecbnh r\u1eb1ng kh\u00f4ng c\u00f3 t\u01b0\u01a1ng t\u00e1c gi\u1eefa c\u00e1c electron v\u00e0 kh\u00f4ng c\u00f3 s\u1ef1 can thi\u1ec7p t\u1eeb b\u00ean ngo\u00e0i, khi \u0111\u00f3 ph\u01b0\u01a1ng tr\u00ecnh Schr\u00f6dinger cho chuy\u1ec3n \u0111\u1ed9ng c\u1ee7a electron c\u00f3 th\u1ec3 \u0111\u01b0\u1ee3c bi\u1ec3u di\u1ec5n nh\u01b0 sau:<\/div>\n

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Gi\u1edbi thi\u1ec7u quy lu\u1eadt s\u1eafp x\u1ebfp electron d\u01b0\u1edbi 0K, m\u1eadt \u0111\u1ed9 electron, t\u1ed5ng n\u0103ng l\u01b0\u1ee3ng c\u1ee7a c\u00e1c electron \u0111\u1ed9c th\u00e2n v\u00e0 m\u1eadt \u0111\u1ed9 \u0111\u1ed9ng n\u0103ng c\u1ee7a h\u1ec7 l\u00e0:<\/div>\n

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B\u1eb1ng c\u00e1ch \u0111\u01b0a ra m\u00f4 t\u1ea3 v\u1ec1 th\u1ebf coulomb v\u00e0 tr\u01b0\u1eddng b\u00ean ngo\u00e0i gi\u1eefa c\u00e1c electron, bi\u1ec3u th\u1ee9c n\u0103ng l\u01b0\u1ee3ng to\u00e0n ph\u1ea7n c\u1ee7a h\u1ec7 \u0111i\u1ec7n t\u1eed ch\u1ec9 \u0111\u01b0\u1ee3c x\u00e1c \u0111\u1ecbnh b\u1edfi h\u00e0m m\u1eadt \u0111\u1ed9 electron c\u00f3 th\u1ec3 \u0111\u01b0\u1ee3c suy ra [3].<\/div>\n
M\u1eb7c d\u00f9 m\u00f4 h\u00ecnh \u0111\u01a1n gi\u1ea3n h\u00f3a h\u00ecnh th\u1ee9c v\u00e0 quy tr\u00ecnh t\u00ednh to\u00e1n, n\u00f3 kh\u00f4ng xem x\u00e9t s\u1ef1 t\u01b0\u01a1ng t\u00e1c gi\u1eefa c\u00e1c electron. N\u00f3 kh\u00f4ng m\u00f4 t\u1ea3 ch\u00ednh x\u00e1c c\u00e1c h\u1ea1ng m\u1ee5c \u0111\u1ed9ng n\u0103ng, v\u00ec v\u1eady n\u00f3 kh\u00f4ng th\u1ec3 \u00e1p d\u1ee5ng trong nhi\u1ec1u h\u1ec7 th\u1ed1ng. Tuy nhi\u00ean, l\u1ea5y c\u1ea3m h\u1ee9ng t\u1eeb \u00fd t\u01b0\u1edfng nghi\u00ean c\u1ee9u m\u1edbi l\u1ea1 n\u00e0y, c\u00e1c h\u1ecdc gi\u1ea3 c\u00f3 li\u00ean quan \u0111\u00e3 ho\u00e0n thi\u1ec7n c\u01a1 b\u1ea3n n\u1ed9i dung c\u1ee7a l\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 trong nh\u1eefng n\u0103m 1960 sau nhi\u1ec1u n\u0103m n\u1ed7 l\u1ef1c, v\u00e0 cu\u1ed1i c\u00f9ng \u0111\u00e3 th\u00e0nh l\u1eadp \u0111\u01b0\u1ee3c l\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 ch\u1eb7t ch\u1ebd.<\/div>\n

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H\u00ecnh 2 S\u01a1 \u0111\u1ed3 c\u1ee7a m\u1ed9t qu\u00e1 tr\u00ecnh l\u1eb7p \u0111i l\u1eb7p l\u1ea1i t\u1ef1 nh\u1ea5t qu\u00e1n d\u1ef1a tr\u00ean DFT<\/div>\n
\u0110\u1ecbnh l\u00fd Hohenberg-Kohn v\u00e0 ph\u01b0\u01a1ng tr\u00ecnh Kohn-Sham \u0111\u00e3 \u0111\u00f3ng m\u1ed9t vai tr\u00f2 quan tr\u1ecdng trong vi\u1ec7c h\u00ecnh th\u00e0nh v\u00e0 c\u1ea3i ti\u1ebfn ph\u01b0\u01a1ng ph\u00e1p DFT, v\u00e0 \u0111\u01b0\u1ee3c ca ng\u1ee3i l\u00e0 hai n\u1ec1n t\u1ea3ng c\u1ee7a DFT.<\/div>\n
(1) \u0110\u1ecbnh l\u00fd Hohenberg-Kohn<\/div>\n
\u00dd t\u01b0\u1edfng c\u1ed1t l\u00f5i c\u1ee7a \u0111\u1ecbnh l\u00fd Hohenberg-Kohn l\u00e0 t\u1ea5t c\u1ea3 c\u00e1c \u0111\u1ea1i l\u01b0\u1ee3ng v\u1eadt l\u00fd trong h\u1ec7 th\u1ed1ng c\u00f3 th\u1ec3 \u0111\u01b0\u1ee3c x\u00e1c \u0111\u1ecbnh duy nh\u1ea5t b\u1edfi c\u00e1c bi\u1ebfn ch\u1ec9 ch\u1ee9a m\u1eadt \u0111\u1ed9 electron v\u00e0 ph\u01b0\u01a1ng ph\u00e1p th\u1ef1c hi\u1ec7n l\u00e0 thu \u0111\u01b0\u1ee3c tr\u1ea1ng th\u00e1i c\u01a1 b\u1ea3n c\u1ee7a h\u1ec7 th\u1ed1ng th\u00f4ng qua nguy\u00ean l\u00fd bi\u1ebfn ph\u00e2n. L\u00fd thuy\u1ebft n\u00e0y ch\u1ee7 y\u1ebfu d\u00e0nh cho m\u00f4 h\u00ecnh kh\u00ed electron kh\u00f4ng \u0111\u1ed3ng nh\u1ea5t v\u00e0 bao g\u1ed3m hai \u0111\u1ecbnh l\u00fd ph\u1ee5. i) h\u1ec7 th\u1ed1ng \u0111i\u1ec7n t\u1eed b\u1ecf qua spin \u1edf \u0111i\u1ec7n th\u1ebf b\u00ean ngo\u00e0i (th\u1ebf kh\u00e1c v\u1edbi t\u01b0\u01a1ng t\u00e1c \u0111i\u1ec7n t\u1eed) m\u00e0 \u0111i\u1ec7n th\u1ebf b\u00ean ngo\u00e0i c\u1ee7a n\u00f3 c\u00f3 th\u1ec3 \u0111\u01b0\u1ee3c x\u00e1c \u0111\u1ecbnh duy nh\u1ea5t b\u1eb1ng m\u1eadt \u0111\u1ed9 \u0111i\u1ec7n t\u1eed; ii) \u0111\u1ed1i v\u1edbi m\u1ed9t th\u1ebf n\u0103ng b\u00ean ngo\u00e0i nh\u1ea5t \u0111\u1ecbnh, n\u0103ng l\u01b0\u1ee3ng \u1edf tr\u1ea1ng th\u00e1i c\u01a1 b\u1ea3n c\u1ee7a h\u1ec7 th\u1ed1ng l\u00e0 gi\u00e1 tr\u1ecb nh\u1ecf nh\u1ea5t c\u1ee7a gi\u00e1 tr\u1ecb h\u00e0m n\u0103ng l\u01b0\u1ee3ng. Do \u0111\u00f3, ch\u1ee9c n\u0103ng n\u0103ng l\u01b0\u1ee3ng c\u1ee7a h\u1ec7 th\u1ed1ng c\u00f3 th\u1ec3 \u0111\u01b0\u1ee3c m\u00f4 t\u1ea3 nh\u01b0 sau:<\/div>\n

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V\u1ebf ph\u1ea3i c\u1ee7a ph\u01b0\u01a1ng tr\u00ecnh l\u00e0 th\u1ebf n\u0103ng, thu\u1eadt ng\u1eef \u0111\u1ed9ng n\u0103ng, t\u01b0\u01a1ng t\u00e1c coulomb gi\u1eefa c\u00e1c electron v\u00e0 th\u1ebf n\u0103ng li\u00ean quan \u0111\u1ebfn trao \u0111\u1ed5i trong tr\u01b0\u1eddng b\u00ean ngo\u00e0i.<\/div>\n
\u0110\u1ecbnh l\u00fd n\u00e0y kh\u00f4ng \u0111\u01b0a ra c\u00e1c bi\u1ec3u th\u1ee9c c\u1ee5 th\u1ec3 c\u1ee7a h\u00e0m m\u1eadt \u0111\u1ed9 electron, h\u00e0m \u0111\u1ed9ng n\u0103ng v\u00e0 h\u00e0m li\u00ean quan \u0111\u1ebfn trao \u0111\u1ed5i n\u00ean v\u1eabn ch\u01b0a th\u1ec3 \u0111\u01b0a ra l\u1eddi gi\u1ea3i c\u1ee5 th\u1ec3.<\/div>\n
(2) Ph\u01b0\u01a1ng tr\u00ecnh Kohn-Sham<\/div>\n
Cho \u0111\u1ebfn n\u0103m 1965, Kohn v\u00e0 Shen Lujiu \u0111\u00e3 thi\u1ebft l\u1eadp \u0111\u01b0\u1ee3c ph\u01b0\u01a1ng tr\u00ecnh Kohn-Sham, m\u00f4 t\u1ea3 chi ti\u1ebft t\u1eebng h\u1ea1ng m\u1ee5c, v\u00e0 l\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 b\u1eaft \u0111\u1ea7u \u0111i v\u00e0o giai \u0111o\u1ea1n \u1ee9ng d\u1ee5ng th\u1ef1c t\u1ebf. H\u1ecd \u0111\u1ec1 xu\u1ea5t h\u00e0m \u0111\u1ed9ng n\u0103ng s\u1eed d\u1ee5ng c\u00e1c h\u00e0m \u0111\u1ed9ng n\u0103ng c\u1ee7a h\u1ea1t m\u00e0 kh\u00f4ng c\u00f3 t\u01b0\u01a1ng t\u00e1c \u0111\u1ec3 thay th\u1ebf g\u1ea7n \u0111\u00fang, v\u00e0 s\u1ef1 kh\u00e1c bi\u1ec7t gi\u1eefa hai h\u00e0m n\u00e0y \u0111\u01b0\u1ee3c bao g\u1ed3m trong \u1ea9n s\u1ed1 c\u1ee7a c\u00e1c h\u00e0m li\u00ean quan \u0111\u1ebfn trao \u0111\u1ed5i [4]. Bi\u1ebfn thi\u00ean c\u1ee7a \u03c1 \u0111\u01b0\u1ee3c thay th\u1ebf b\u1eb1ng bi\u1ebfn thi\u00ean c\u1ee7a \u03a6i (r), v\u00e0 h\u1ec7 s\u1ed1 nh\u00e2n Lagrange \u0111\u01b0\u1ee3c thay th\u1ebf b\u1eb1ng Ei. Ph\u01b0\u01a1ng tr\u00ecnh electron \u0111\u1ed9c th\u00e2n l\u00e0:<\/div>\n

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Tr\u00ean \u0111\u00e2y l\u00e0 ph\u01b0\u01a1ng tr\u00ecnh Kohn-Sham.<\/div>\n
Ph\u01b0\u01a1ng tr\u00ecnh Kohn-Sham cung c\u1ea5p m\u1ed9t bi\u1ec3u th\u1ee9c r\u00f5 r\u00e0ng cho m\u1ecdi th\u1ee9 b\u00ean ngo\u00e0i ch\u1ee9c n\u0103ng li\u00ean quan \u0111\u1ebfn trao \u0111\u1ed5i, v\u00e0 c\u0169ng ph\u00e2n lo\u1ea1i c\u00e1c hi\u1ec7u \u1ee9ng ph\u1ee9c t\u1ea1p v\u00e0o thu\u1eadt ng\u1eef n\u00e0y. T\u1ea1i th\u1eddi \u0111i\u1ec3m n\u00e0y, kh\u00f3 kh\u0103n v\u1ec1 t\u00ednh to\u00e1n \u0111\u01b0\u1ee3c \u0111\u01a1n gi\u1ea3n h\u00f3a r\u1ea5t nhi\u1ec1u v\u00e0 t\u1ea5t c\u1ea3 c\u00f4ng vi\u1ec7c b\u1eaft \u0111\u1ea7u xoay quanh c\u00e1ch m\u00f4 t\u1ea3 s\u1ef1 m\u1edf r\u1ed9ng ch\u1ee9c n\u0103ng li\u00ean quan \u0111\u1ebfn trao \u0111\u1ed5i. \u0110\u1ed3ng th\u1eddi, d\u1ea1ng g\u1ea7n \u0111\u00fang c\u1ee7a th\u1ebf li\u00ean quan \u0111\u1ebfn trao \u0111\u1ed5i c\u0169ng tr\u1ef1c ti\u1ebfp x\u00e1c \u0111\u1ecbnh \u0111\u1ed9 ch\u00ednh x\u00e1c c\u1ee7a l\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9.<\/div>\n
Ph\u01b0\u01a1ng ph\u00e1p X\u1ea5p x\u1ec9 M\u1eadt \u0111\u1ed9 C\u1ee5c b\u1ed9 (LDA) c\u0169ng \u0111\u01b0\u1ee3c Kohn v\u00e0 Shen Lujiu \u0111\u1ec1 xu\u1ea5t v\u00e0o n\u0103m 1965. M\u1ee5c \u0111\u00edch l\u00e0 \u0111\u1ec3 \u01b0\u1edbc l\u01b0\u1ee3ng c\u00e1c m\u1ed1i li\u00ean k\u1ebft trao \u0111\u1ed5i ch\u01b0a bi\u1ebft, do \u0111\u00f3 ph\u01b0\u01a1ng ph\u00e1p DFT c\u00f3 th\u1ec3 \u0111\u01b0\u1ee3c s\u1eed d\u1ee5ng \u0111\u1ec3 t\u00ednh to\u00e1n th\u1ef1c t\u1ebf. LDA s\u1eed d\u1ee5ng h\u00e0m m\u1eadt \u0111\u1ed9 c\u1ee7a kh\u00ed electron \u0111\u1ec1u \u0111\u1ec3 t\u00ednh to\u00e1n quan h\u1ec7 trao \u0111\u1ed5i c\u1ee7a kh\u00ed electron kh\u00f4ng \u0111\u1ec1u. Gi\u1ea3 s\u1eed r\u1eb1ng m\u1eadt \u0111\u1ed9 electron trong h\u1ec7 thay \u0111\u1ed5i r\u1ea5t \u00edt theo kh\u00f4ng gian, quan h\u1ec7 trao \u0111\u1ed5i c\u1ee7a kh\u00ed electron kh\u00f4ng \u0111\u1ed3ng nh\u1ea5t c\u00f3 th\u1ec3 \u0111\u01b0\u1ee3c bi\u1ec3u di\u1ec5n nh\u01b0 sau:<\/div>\n

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Ti\u1ec1m n\u0103ng t\u01b0\u01a1ng quan trao \u0111\u1ed5i t\u01b0\u01a1ng \u1ee9ng c\u00f3 th\u1ec3 \u0111\u01b0\u1ee3c bi\u1ec3u th\u1ecb nh\u01b0 sau:<\/div>\n

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V\u00ed d\u1ee5, Asad Mahmood et al. \u0111\u00e3 s\u1eed d\u1ee5ng VASP \u0111\u1ec3 so s\u00e1nh c\u00e1c th\u00f4ng s\u1ed1 c\u1ea5u tr\u00fac c\u00e2n b\u1eb1ng c\u1ee7a c\u00e1c ph\u00e9p t\u00ednh LDA-PBE v\u00e0 GGA-PAW, \u0111\u1ed3ng th\u1eddi nghi\u00ean c\u1ee9u \u1ea3nh h\u01b0\u1edfng c\u1ee7a pha t\u1ea1p Ga l\u00ean s\u1ef1 lai h\u00f3a qu\u1ef9 \u0111\u1ea1o \u0111i\u1ec7n t\u1eed, c\u0169ng nh\u01b0 c\u00e1c \u0111\u1eb7c t\u00ednh quang h\u1ecdc v\u00e0 h\u00ecnh h\u1ecdc tinh th\u1ec3, t\u1eeb H\u00ecnh 3 (c). C\u00f3 th\u1ec3 th\u1ea5y r\u1eb1ng c\u00e1c obitan Ga-2 v\u00e0 Ga-2p \u0111\u00f3ng g\u00f3p \u0111\u00e1ng k\u1ec3 v\u00e0o s\u1ef1 d\u1eabn \u0111i\u1ec7n, VB th\u1ea5p h\u01a1n c\u0169ng \u0111\u00f3ng g\u00f3p b\u1edfi Ga-2p, v\u00e0 v\u00f9ng t\u1ea1p ch\u1ea5t \u1edf \u0111\u00e1y CB g\u1ee3i \u00fd m\u1ed9t r\u00e0o c\u1ea3n n\u0103ng l\u01b0\u1ee3ng b\u1ed5 sung, electron gi\u1eefa VB. v\u00e0 CB. Qu\u00e1 tr\u00ecnh chuy\u1ec3n \u0111\u1ed5i ph\u1ea3i v\u01b0\u1ee3t qua h\u00e0ng r\u00e0o n\u0103ng l\u01b0\u1ee3ng [5].<\/div>\n
H\u00ecnh 3 K\u1ebft qu\u1ea3 t\u00ednh to\u00e1n<\/div>\n

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(a) Si\u00eau t\u1ebf b\u00e0o ZnO pha t\u1ea1p Ga 3x3x3 \u0111\u01b0\u1ee3c t\u1ed1i \u01b0u h\u00f3a, (b) c\u1ea5u tr\u00fac d\u1ea3i, (c) m\u1eadt \u0111\u1ed9 DOS<\/div>\n
\u0110\u1ec3 t\u00ednh to\u00e1n h\u1ec7 th\u1ed1ng v\u1eadt li\u1ec7u th\u1ef1c t\u1ebf ch\u00ednh x\u00e1c h\u01a1n, v\u00e0o n\u0103m 1986, Becke, Perdew v\u00e0 Wang et al. \u0111\u1ec1 xu\u1ea5t Ph\u01b0\u01a1ng ph\u00e1p x\u1ea5p x\u1ec9 Gradient T\u1ed5ng qu\u00e1t (GGA), l\u00e0 ph\u01b0\u01a1ng ph\u00e1p x\u1eed l\u00fd \u0111\u01b0\u1ee3c s\u1eed d\u1ee5ng r\u1ed9ng r\u00e3i nh\u1ea5t trong t\u00ednh to\u00e1n h\u00e0m m\u1eadt \u0111\u1ed9.<\/div>\n
Ph\u01b0\u01a1ng ph\u00e1p x\u1eed l\u00fd GGA l\u00e0 vi\u1ebft l\u1ea1i bi\u1ec3u di\u1ec5n ban \u0111\u1ea7u th\u00e0nh m\u1ed9t d\u1ea1ng h\u00e0m ch\u1ee9a m\u1eadt \u0111\u1ed9 electron v\u00e0 h\u00e0m gradient, c\u1ed9ng v\u1edbi m\u00f4 t\u1ea3 spin v\u00e0 k\u1ebft qu\u1ea3 l\u00e0 h\u00e0m li\u00ean quan \u0111\u1ebfn trao \u0111\u1ed5i nh\u01b0 sau:<\/div>\n

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In GGA, the exchange correlation potential can also be disassembled into exchange energy and correlation energy. So how do you construct a reasonable expression for these two parts? Beckc et al. believe that the concrete functional form can be constructed arbitrarily in principle, and does not need to consider the actual physical meaning, such as GGA-PW91; while Perdew et al. advocates returning to pure quantum mechanical calculation theory as much as possible, all physical quantities are only calculated. Starting from basic constants such as electronic static mass, Planck’s constant, and speed of light, functional expressions should not contain excessive empirical parameters, such as GGA-PBE (Perdew-Burke-Enzerhoff), which is often used in fields such as condensed matter physics.<\/div>\n
G\u1ea7n \u0111\u00e2y, Parmod Kumar v\u00e0 L. Romaka et al. th\u1ef1c hi\u1ec7n nghi\u00ean c\u1ee9u li\u00ean quan b\u1eb1ng c\u00e1ch s\u1eed d\u1ee5ng FP-LAPW (s\u00f3ng m\u1eb7t ph\u1eb3ng t\u0103ng c\u01b0\u1eddng tuy\u1ebfn t\u00ednh ti\u1ec1m n\u0103ng \u0111\u1ea7y \u0111\u1ee7) trong WIEN2k v\u00e0 Elk v2.3.22, trong \u0111\u00f3 ti\u1ec1m n\u0103ng t\u01b0\u01a1ng quan trao \u0111\u1ed5i \u1edf d\u1ea1ng GGA-PBE, H\u00ecnh 4, 5 K\u1ebft qu\u1ea3 \u0111\u01b0\u1ee3c t\u00ednh to\u00e1n cho t\u01b0\u01a1ng \u1ee9ng m\u1eadt \u0111\u1ed9 c\u00e1c tr\u1ea1ng th\u00e1i v\u00e0 s\u1ef1 ph\u00e2n b\u1ed1 m\u1eadt \u0111\u1ed9 \u0111i\u1ec7n t\u00edch [6,7].<\/div>\n
H\u00ecnh 4 T\u1ed5ng m\u1eadt \u0111\u1ed9 c\u00e1c tr\u1ea1ng th\u00e1i v\u00e0 m\u1eadt \u0111\u1ed9 c\u1ee5c b\u1ed9 c\u1ee7a c\u00e1c tr\u1ea1ng th\u00e1i c\u1ee7a si\u00eau t\u1ebf b\u00e0o ZnO ph\u00e2n c\u1ef1c spin m\u00e0 kh\u00f4ng c\u1ea7n ti\u00eam v\u00e0 c\u1ea5y N<\/div>\n

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H\u00ecnh 5. \u0111\u00e3 ki\u1ec3m tra t\u00ednh h\u1ee3p l\u1ec7 c\u1ee7a l\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 kh\u00e1c nhau \u0111\u1ec3 d\u1ef1 \u0111o\u00e1n \u0111\u1ed9ng l\u1ef1c h\u1ecdc m\u1ea1ng tinh th\u1ec3 c\u1ee7a HfS2 d\u01b0\u1edbi \u00e1p su\u1ea5t.<\/div>\n

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Quan s\u00e1t B\u1ea3ng 2 cho th\u1ea5y GGA-DFT m\u00f4 t\u1ea3 \u0111\u00fang \u0111\u1ed9ng l\u1ef1c h\u1ecdc m\u1ea1ng \u00e1p su\u1ea5t cao c\u1ee7a HfS2 xem x\u00e9t t\u01b0\u01a1ng t\u00e1c vdW, trong khi t\u00ednh to\u00e1n LDA-DFT \u0111\u01b0\u1ee3c s\u1eed d\u1ee5ng r\u1ed9ng r\u00e3i \u0111\u1ec3 d\u1ef1 \u0111o\u00e1n c\u1ea5u tr\u00fac v\u00e0 \u0111\u1eb7c t\u00ednh rung \u0111\u1ed9ng c\u1ee7a c\u00e1c h\u1ee3p ch\u1ea5t 2D trong \u0111i\u1ec1u ki\u1ec7n m\u00f4i tr\u01b0\u1eddng v\u00e0 kh\u00f4ng th\u1ec3 t\u00e1i t\u1ea1o khi n\u00e9n c\u00e1c \u0111i\u1ec1u ki\u1ec7n. H\u00e0nh vi c\u1ee7a HfS2, ch\u1ec9 ra r\u1eb1ng vi\u1ec7c s\u1eed d\u1ee5ng DFT-LDA \u0111\u1ec3 t\u00ednh to\u00e1n kh\u1ea3 n\u0103ng n\u00e9n c\u1ee7a c\u00e1c TMDC v\u00e0 c\u00e1c tham s\u1ed1 Gr\u00fcneisen s\u1ebd t\u1ea1o ra sai s\u1ed1 l\u1edbn [8].<\/div>\n
B\u1ea3ng 2 T\u1ea7n s\u1ed1 Raman (\u03c9i0), h\u1ec7 s\u1ed1 \u00e1p su\u1ea5t (ai0) v\u00e0 tham s\u1ed1 Gr\u00fcneisen (\u03b3i)<\/div>\n

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Ngo\u00e0i c\u00e1c thu\u1eadt to\u00e1n LDA v\u00e0 GGA, c\u0169ng c\u00f3 c\u00e1c h\u00e0m m\u1eadt \u0111\u1ed9 k\u1ebft h\u1ee3p k\u1ebft h\u1ee3p c\u00e1c hi\u1ec7u \u1ee9ng trao \u0111\u1ed5i Hatree-Fock (HF) v\u00e0o c\u00e1c li\u00ean k\u1ebft trao \u0111\u1ed5i theo c\u00e1ch k\u1ebft h\u1ee3p, ch\u1eb3ng h\u1ea1n nh\u01b0 B3LYP, ph\u1ed5 bi\u1ebfn v\u00e0o n\u0103m 1998. C\u00e1c l\u00fd thuy\u1ebft n\u00e0y ng\u00e0y c\u00e0ng ch\u1ee9a nhi\u1ec1u th\u00f4ng tin h\u1ec7 th\u1ed1ng, v\u00e0 k\u1ebft qu\u1ea3 t\u00ednh to\u00e1n ng\u00e0y c\u00e0ng g\u1ea7n v\u1edbi s\u1ed1 li\u1ec7u th\u1ef1c nghi\u1ec7m, \u0111\u1eb7c bi\u1ec7t ph\u00f9 h\u1ee3p v\u1edbi l\u0129nh v\u1ef1c h\u00f3a h\u1ecdc h\u1eefu c\u01a1, \u0111\u00e3 g\u1eb7t h\u00e1i \u0111\u01b0\u1ee3c nhi\u1ec1u th\u00e0nh c\u00f4ng trong vi\u1ec7c t\u00ednh to\u00e1n c\u01a1 ch\u1ebf ph\u1ea3n \u1ee9ng h\u00f3a h\u1ecdc.<\/div>\n
V\u00ed d\u1ee5, T. Garwood et al. \u0111\u00e3 t\u00ednh to\u00e1n d\u1eef li\u1ec7u b\u0103ng t\u1ea7n c\u1ee7a c\u1ea5u tr\u00fac si\u00eau m\u1ea1ng ki\u1ec3u InAs \/ GaSb II (m\u00f4 h\u00ecnh hi\u1ec3n th\u1ecb trong H\u00ecnh 6) b\u1eb1ng c\u00e1ch s\u1eed d\u1ee5ng ph\u00e9p lai ki\u1ec3u PBE0 [9], r\u1ea5t g\u1ea7n v\u1edbi gi\u00e1 tr\u1ecb th\u1ef1c nghi\u1ec7m, v\u00e0 ph\u1ea1m vi sai l\u1ec7ch l\u00e0 kho\u1ea3ng 3 %-11%.<\/div>\n
H\u00ecnh 6 M\u00f4 h\u00ecnh Ball-and-stick InAs \/ GaSb SLS c\u1ee7a DFT k\u1ebft h\u1ee3p \u0111\u01b0\u1ee3c t\u00ednh to\u00e1n b\u1eb1ng c\u00e1ch s\u1eed d\u1ee5ng VESTA<\/div>\n

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L\u00fd thuy\u1ebft c\u1ea5u tr\u00fac d\u1ea3i \u0111i\u1ec7n t\u1eed d\u1ef1a tr\u00ean ph\u1ed5 n\u0103ng l\u01b0\u1ee3ng h\u1ea1t \u0111\u01a1n h\u1ea1t Kohn-Sham c\u00f3 th\u1ec3 m\u00f4 t\u1ea3 \u0111\u1ecbnh t\u00ednh nhi\u1ec1u v\u1eadt li\u1ec7u, nh\u01b0ng theo quan \u0111i\u1ec3m \u0111\u1ecbnh l\u01b0\u1ee3ng th\u00ec kh\u00f4ng th\u1ecfa \u0111\u00e1ng. V\u00ed d\u1ee5, \u0111\u1ed1i v\u1edbi c\u00e1c v\u1eadt li\u1ec7u b\u00e1n d\u1eabn \u0111\u01a1n gi\u1ea3n nh\u01b0 Si v\u00e0 GaAs, \u0111\u1ed9 r\u1ed9ng v\u00f9ng c\u1ea5m do Kohn-Sham DFT \u0111\u01b0a ra theo LDA \/ GG nh\u1ecf h\u01a1n nhi\u1ec1u; \u0111\u1ed1i v\u1edbi ch\u1ea5t b\u00e1n d\u1eabn d\u1ea3i t\u1ea7n nh\u1ecf nh\u01b0 Ge v\u00e0 InN, kim lo\u1ea1i thu \u0111\u01b0\u1ee3c t\u1eeb LDA \/ GGA l\u00e0 kim lo\u1ea1i. Tr\u1ea1ng th\u00e1i, nh\u01b0ng quan s\u00e1t th\u1ef1c nghi\u1ec7m l\u00e0 ch\u1ea5t b\u00e1n d\u1eabn, \u0111\u00f3 l\u00e0 c\u00e1i g\u1ecdi l\u00e0 v\u1ea5n \u0111\u1ec1 \u0111\u1ed9 r\u1ed9ng v\u00f9ng c\u1ea5m LDA \/ GGA.<\/div>\n
In order to overcome the band gap problem, people have made a lot of efforts in the theoretical framework of DFT, such as extending the Kohn-Sham theory based on local effective potential to the Generalized Kohn-Sham (GKS) theory based on non-local effective potential, and Other hybrid density functional theory, there is a multi-body perturbation theory based on the one-body Green’s function. In this theory, the exchange-related potential with the Kohn-Sham DFT corresponds to the exchange-associated self-energy operator. For the self-energy operator, a relatively simple and accurate approximation is the GW approximation (the product of the single-particle Green’s function G and the shielded Coulomb effect W). By calculating the self-energy operator under a certain approximation, we can get the corresponding PES (IPS). The quasi-particles in the excitation energy. Although these new development directions have improved the description of the band gap of materials, the approximate functionals still have great subjectivity, and the scope of application is relatively limited. So far, there is not a universal DFT method with sufficient theoretical basis. An accurate description of the material’s electronic band structure [10,11].<\/div>\n
Ngo\u00e0i ra, c\u00f3 m\u1ed9t s\u1ed1 ph\u1ea7n m\u1edf r\u1ed9ng d\u1ef1a tr\u00ean l\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 hi\u1ec7n c\u00f3. V\u00ed d\u1ee5, l\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 ph\u1ee5 thu\u1ed9c th\u1eddi gian (TDDFT) d\u1ef1a tr\u00ean s\u1ef1 ch\u00eanh l\u1ec7ch n\u0103ng l\u01b0\u1ee3ng qu\u1ef9 \u0111\u1ea1o KS \u0111\u01b0\u1ee3c s\u1eed d\u1ee5ng \u0111\u1ec3 thay th\u1ebf ph\u01b0\u01a1ng tr\u00ecnh Schordinger b\u1eb1ng ph\u01b0\u01a1ng tr\u00ecnh Dirac h\u1ea1t \u0111\u01a1n. L\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 m\u1eadt \u0111\u1ed9 m\u1edf r\u1ed9ng \u0111\u1ebfn LDA + U c\u1ee7a c\u00e1c h\u1ec7 th\u1ed1ng t\u01b0\u01a1ng quan m\u1ea1nh v\u00e0 l\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 d\u00f2ng (CDFT) \u0111\u1ec3 x\u1eed l\u00fd c\u00e1c h\u1ec7 th\u1ed1ng \u0111i\u1ec7n t\u1eed t\u01b0\u01a1ng t\u00e1c trong t\u1eeb tr\u01b0\u1eddng t\u00f9y \u00fd.<\/div>\n
Ng\u01b0\u1eddi gi\u1edbi thi\u1ec7u<\/div>\n
Xiang-Yuan Cui, Simon P. Ringer \uff0c V\u1ec1 m\u1ed1i li\u00ean h\u1ec7 gi\u1eefa k\u00ednh hi\u1ec3n vi th\u0103m d\u00f2 nguy\u00ean t\u1eed v\u00e0 m\u00f4 ph\u1ecfng l\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 [J] \uff0c V\u1eadt li\u1ec7u<\/div>\n
Characterization (2018), https:\/\/doi.org\/10.1016\/ matchar.2018.05.015<\/div>\n
B. Obot, DD Macdonald, ZM Gasem \uff0c L\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9<\/div>\n
(DFT) nh\u01b0 m\u1ed9t c\u00f4ng c\u1ee5 m\u1ea1nh m\u1ebd \u0111\u1ec3 thi\u1ebft k\u1ebf c\u00e1c ch\u1ea5t \u1ee9c ch\u1ebf \u0103n m\u00f2n t\u1ed5 ch\u1ee9c m\u1edbi. Ph\u1ea7n 1: T\u1ed5ng quan [J] \uff0c Khoa h\u1ecdc \u0102n m\u00f2n 99 (2015) 1\u201330<\/div>\n
Geerlings, F. De Proft, W. Langenaeker, L\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 kh\u00e1i ni\u1ec7m, Chem. Rev. 103 (2003) 1793\u20131873.<\/div>\n
Nagy, L\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 v\u00e0 \u1ee9ng d\u1ee5ng cho c\u00e1c nguy\u00ean t\u1eed v\u00e0 ph\u00e2n t\u1eed, Rev. 298 (1998) 1\u201379.<\/div>\n
Koch, MC Holthausen, H\u01b0\u1edbng d\u1eabn c\u1ee7a nh\u00e0 h\u00f3a h\u1ecdc v\u1ec1 l\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9, Wiley-VCH, Weinheim, 2000.<\/div>\n
Asad Mahmood, Fatih Tezcan, Gulfeza Kardas \uff0c S\u1ef1 ph\u00e2n h\u1ee7y nhi\u1ec7t c\u1ee7a ti\u1ec1n ch\u1ea5t gel c\u00f3 ngu\u1ed3n g\u1ed1c t\u1eeb sol-gel Zn0.8Ga0.2O: Nghi\u00ean c\u1ee9u Akinetic, nhi\u1ec7t \u0111\u1ed9ng l\u1ef1c h\u1ecdc v\u00e0 DFT [J] \uff0c Acta Materialia 146 (2018) 152-159<\/div>\n
Parmod Kumar, Hitendra K. Malik, Anima Ghosh, R. Thangavel, K. Asokan \uff0c M\u1ed9t c\u00e1i nh\u00ecn s\u00e2u s\u1eafc v\u1ec1 ngu\u1ed3n g\u1ed1c c\u1ee7a s\u1eaft t\u1eeb trong ZnO v\u00e0 N<\/div>\n
m\u00e0ng ZnOthin \u0111\u01b0\u1ee3c c\u1ea5y gh\u00e9p: Ph\u01b0\u01a1ng ph\u00e1p ti\u1ebfp c\u1eadn th\u1ef1c nghi\u1ec7m v\u00e0 DFT [J] \uff0c T\u1ea1p ch\u00ed H\u1ee3p kim v\u00e0 H\u1ee3p ch\u1ea5t 768 (2018) 323-328<\/div>\n
Romaka, VV Romaka, N. Melnychenko, Yu. Stadnyk, L. Bohun, A. Horyn \uff0c Nghi\u00ean c\u1ee9u th\u1ef1c nghi\u1ec7m v\u00e0 DFT c\u1ee7a h\u1ec7 th\u1ed1ng b\u1eadc ba VeCoeSb [J] \uff0c T\u1ea1p ch\u00ed H\u1ee3p kim v\u00e0 H\u1ee3p ch\u1ea5t 739 (2018) 771-779<\/div>\n
Ib\u00e1\u00f1ez, T. Wo\u017aniak, F. Dybala, R. Oliva, S. Hern\u00e1ndez \uff0c R. Kudrawiec \uff0c Inbulk t\u00e1n x\u1ea1 Raman \u00e1p su\u1ea5t cao HfS2: so s\u00e1nh c\u00e1c ph\u01b0\u01a1ng ph\u00e1p l\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 trong c\u00e1c h\u1ee3p ch\u1ea5t MS2 ph\u00e2n l\u1edbp (M = Hf, Mo) khi n\u00e9n [J] \uff0c B\u00e1o c\u00e1o khoa h\u1ecdc (2018) 8: 12757 \uff0c DOI: 10.1038 \/ s41598-018- 31051-y<\/div>\n
Garwood, NA Modine, S. Krishna \uff0c M\u00f4 h\u00ecnh c\u1ea5u tr\u00fac \u0111i\u1ec7n t\u1eed c\u1ee7a si\u00eau k\u1ebft t\u1ee5 InAs \/ GaSb v\u1edbi l\u00fd thuy\u1ebft ch\u1ee9c n\u0103ng m\u1eadt \u0111\u1ed9 lai [J] \uff0c V\u1eadt l\u00fd & C\u00f4ng ngh\u1ec7 H\u1ed3ng ngo\u1ea1i 81 (2017) 27\u201331<\/div>\n
Eugene S. Kryachko, Eduardo V. Ludena \uff0c L\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9: C\u01a1 s\u1edf \u0111\u01b0\u1ee3c xem x\u00e9t [J] \uff0c B\u00e1o c\u00e1o V\u1eadt l\u00fd 544 (2014) 123\u2013239<\/div>\n
B. Obot, DD Macdonald, ZM Gasem \uff0c L\u00fd thuy\u1ebft h\u00e0m m\u1eadt \u0111\u1ed9 (DFT) nh\u01b0 m\u1ed9t c\u00f4ng c\u1ee5 m\u1ea1nh m\u1ebd \u0111\u1ec3 thi\u1ebft k\u1ebf c\u00e1c ch\u1ea5t \u1ee9c ch\u1ebf \u0103n m\u00f2n t\u1ed5 ch\u1ee9c m\u1edbi. Ph\u1ea7n 1: T\u1ed5ng quan [J] \uff0c Khoa h\u1ecdc \u0102n m\u00f2n 99 (2015) 1\u201330<\/div>\n<\/div>\n<\/div>\n

<\/p>","protected":false},"excerpt":{"rendered":"

Density Functional Theory (DFT) has been widely used in the fields of condensed matter physics, materials science, quantum chemistry and life sciences as an approximation method for dealing with multi-particle systems. For example, Figure 1(c) is a 72-atom supercell structure calculated using the DFT method [1]. The DFT-based material science computational simulation method can not…<\/p>","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_jetpack_memberships_contains_paid_content":false,"footnotes":""},"categories":[79],"tags":[],"class_list":["post-1773","post","type-post","status-publish","format-standard","hentry","category-materials-weekly"],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/posts\/1773","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/comments?post=1773"}],"version-history":[{"count":0,"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/posts\/1773\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/media?parent=1773"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/categories?post=1773"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/vi\/wp-json\/wp\/v2\/tags?post=1773"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}