Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets

被引:41
作者
Agapito, Luis A. [1 ,2 ]
Ismail-Beigi, Sohrab [3 ,4 ]
Curtarolo, Stefano [5 ,6 ]
Fornari, Marco [5 ,7 ]
Nardelli, Marco Buongiorno [2 ,5 ]
机构
[1] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA
[2] Univ N Texas, Dept Phys, Denton, TX 76203 USA
[3] Yale Univ, Dept Appl Phys, New Haven, CT 06511 USA
[4] Yale Univ, Ctr Res Interface Struct & Phenomena CRISP, New Haven, CT 06511 USA
[5] Duke Univ, Ctr Mat Genom, Durham, NC 27708 USA
[6] Duke Univ, Mat Sci Elect Engn Phys & Chem, Durham, NC 27708 USA
[7] Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48859 USA
关键词
WANNIER FUNCTIONS; EFFICIENT; SIMULATIONS; PROJECTION; ORBITALS; ENERGY; BANDS;
D O I
10.1103/PhysRevB.93.035104
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Projection of Bloch states obtained from quantum-mechanical calculations onto atomic orbitals is the fastest scheme to construct ab initio tight-binding Hamiltonian matrices. However, the presence of spurious states and unphysical hybridizations of the tight-binding eigenstates has hindered the applicability of this construction. Here we demonstrate that those spurious effects are due to the inclusion of Bloch states with low projectability. The mechanism for the formation of those effects is derived analytically. We present an improved scheme for the removal of the spurious states which results in an efficient scheme for the construction of highly accurate ab initio tight-binding Hamiltonians.
引用
收藏
页数:9
相关论文
共 29 条
[11]   SIMPLIFIED METHOD FOR CALCULATING THE ENERGY OF WEAKLY INTERACTING FRAGMENTS [J].
HARRIS, J .
PHYSICAL REVIEW B, 1985, 31 (04) :1770-1779
[12]  
Heine V., 1980, Solid State Phys, V35, P1
[13]   Efficient ab initio tight binding [J].
Horsfield, AP .
PHYSICAL REVIEW B, 1997, 56 (11) :6594-6602
[14]   Quantum contributions to the benzene problem. [J].
Hueckel, Erich .
ZEITSCHRIFT FUR PHYSIK, 1931, 70 (3-4) :204-286
[15]   A theory of the form of the x-ray emission bands of metals [J].
Jones, H ;
Mott, NF ;
Skinner, HWB .
PHYSICAL REVIEW, 1934, 45 (06) :0379-0384
[16]   Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186
[17]   Representation of electronic structures in crystals in terms of highly localized quasiatomic minimal basis orbitals [J].
Lu, WC ;
Wang, CZ ;
Chan, TL ;
Ruedenberg, K ;
Ho, KM .
PHYSICAL REVIEW B, 2004, 70 (04) :041101-1
[18]   Maximally localized Wannier functions: Theory and applications [J].
Marzari, Nicola ;
Mostofi, Arash A. ;
Yates, Jonathan R. ;
Souza, Ivo ;
Vanderbilt, David .
REVIEWS OF MODERN PHYSICS, 2012, 84 (04) :1419-1475
[19]   TIGHT-BINDING MODELS AND DENSITY-FUNCTIONAL THEORY [J].
MATTHEW, W ;
FOULKES, C ;
HAYDOCK, R .
PHYSICAL REVIEW B, 1989, 39 (17) :12520-12536
[20]   Self-consistent order-N density-functional calculations for very large systems [J].
Ordejon, P ;
Artacho, E ;
Soler, JM .
PHYSICAL REVIEW B, 1996, 53 (16) :10441-10444