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| Hauptseite > Publikationsdatenbank > Atomic force calculations within the all-electron FLAPW method: Treatment of core states and discontinuities at the muffin-tin sphere boundary > print |
| Hauptseite > Publikationsdatenbank > Atomic force calculations within the all-electron FLAPW method: Treatment of core states and discontinuities at the muffin-tin sphere boundary > print |
| 001 | 186103 | ||
| 005 | 20230426083115.0 | ||
| 024 | 7 | _ | |a 10.1103/PhysRevB.91.035105 |2 doi |
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| 037 | _ | _ | |a FZJ-2015-00191 |
| 082 | _ | _ | |a 530 |
| 100 | 1 | _ | |a Klüppelberg, Daniel A. |0 P:(DE-Juel1)142036 |b 0 |e Corresponding Author |u fzj |
| 245 | _ | _ | |a Atomic force calculations within the all-electron FLAPW method: Treatment of core states and discontinuities at the muffin-tin sphere boundary |
| 260 | _ | _ | |a College Park, Md. |c 2015 |b APS |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1421066937_25619 |2 PUB:(DE-HGF) |
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| 520 | _ | _ | |a We analyze the accuracy of the atomic force within the all-electron full-potential linearized augmented plane-wave (FLAPW) method using the force formalism of Yu et al. [Phys. Rev. B 43, 6411 (1991)]. A refinement of this formalism is presented that explicitly takes into account the tail of high-lying core states leaking out of the muffin-tin sphere and considers the small discontinuities of LAPW wave function, density, and potential at the muffin-tin sphere boundaries. For MgO and EuTiO3 it is demonstrated that these amendments substantially improve the acoustic sum rule and the symmetry of the force constant matrix. Sum rule and symmetry are realized with an accuracy of μHtr/aB. |
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| 536 | _ | _ | |a 143 - Controlling Configuration-Based Phenomena (POF3-143) |0 G:(DE-HGF)POF3-143 |c POF3-143 |x 1 |f POF III |
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| 700 | 1 | _ | |a Blügel, Stefan |0 P:(DE-Juel1)130548 |b 2 |u fzj |
| 773 | 1 | 8 | |a 10.1103/physrevb.91.035105 |b American Physical Society (APS) |d 2015-01-05 |n 3 |p 035105 |3 journal-article |2 Crossref |t Physical Review B |v 91 |y 2015 |x 1098-0121 |
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| 999 | C | 5 | |a 10.1103/PhysRev.136.B864 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |y 2003 |2 Crossref |t A Primer in Density Functional Theory |o A Primer in Density Functional Theory 2003 |
| 999 | C | 5 | |a 10.1103/PhysRev.140.A1133 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1002/9781118723203 |1 R. Fletcher |2 Crossref |9 -- missing cx lookup -- |y 1980 |
| 999 | C | 5 | |a 10.1209/0295-5075/32/9/005 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.64.045123 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.78.134106 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.24.864 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.26.4571 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.30.561 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.43.6411 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.40.1560 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.42.9728 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1080/00268976900100941 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.47.6784 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1002/pssb.2221910102 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevLett.45.566 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1139/p80-159 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1016/j.cpc.2013.07.002 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.43.6388 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1016/0368-2048(94)02113-9 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.74.045104 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.56.12866 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |1 D. J. Singh |y 2006 |2 Crossref |t Planewaves, Pseudopotentials and the LAPW Method |o D. J. Singh Planewaves, Pseudopotentials and the LAPW Method 2006 |
| 999 | C | 5 | |a 10.1103/PhysRevB.12.3060 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1007/978-3-642-81844-8 |1 H. L. Skriver |2 Crossref |9 -- missing cx lookup -- |y 1984 |
| 999 | C | 5 | |1 M. Methfessel |y 2000 |2 Crossref |t Electronic Structure and Physical Properies of Solids |o M. Methfessel Electronic Structure and Physical Properies of Solids 2000 |
| 999 | C | 5 | |a 10.1103/PhysRevB.45.13709 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/RevModPhys.73.515 |9 -- missing cx lookup -- |2 Crossref |
| 999 | C | 5 | |a 10.1103/PhysRevB.64.184306 |9 -- missing cx lookup -- |2 Crossref |
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