TY - JOUR
T1 - Higher-order finite-difference pseudopotential method
T2 - An application to diatomic molecules
AU - Chelikowsky, James R.
AU - Troullier, N.
AU - Wu, K.
AU - Saad, Y.
PY - 1994
Y1 - 1994
N2 - We present a prescription for performing electronic-structure calculations without the explicit use of a basis. Our prescription combines a higher-order finite-difference method with ab initio pseudopotentials. In contrast to methods that combine a plane-wave basis with pseudopotentials, our calculations are performed completely in real space. No artifacts such as supercell geometries need be introduced for localized systems. Although this approach is easier to implement than one that employs a plane-wave basis, no loss of accuracy occurs. We apply this method to calculate the structural and electronic properties of several diatomic molecules: Si2, C2, O2, and CO.
AB - We present a prescription for performing electronic-structure calculations without the explicit use of a basis. Our prescription combines a higher-order finite-difference method with ab initio pseudopotentials. In contrast to methods that combine a plane-wave basis with pseudopotentials, our calculations are performed completely in real space. No artifacts such as supercell geometries need be introduced for localized systems. Although this approach is easier to implement than one that employs a plane-wave basis, no loss of accuracy occurs. We apply this method to calculate the structural and electronic properties of several diatomic molecules: Si2, C2, O2, and CO.
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U2 - 10.1103/PhysRevB.50.11355
DO - 10.1103/PhysRevB.50.11355
M3 - Article
AN - SCOPUS:0001360121
SN - 0163-1829
VL - 50
SP - 11355
EP - 11364
JO - Physical Review B
JF - Physical Review B
IS - 16
ER -