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density functional theory
- functions and functionals (140, 2)
- the Schrödinger equation – 1 (168, 2)
- the Schrödinger equation – 2 (121, 2)
- the Born-Oppenheimer approximation (117, 2)
- exit (w2) (3, 3)
- second Hohenberg-Kohn theorem (107, 3)
- Kohn-Sham equations (95, 3)
- XC-functional (97, 0)
- correlation (97, 0)
- Hartree-Fock versus DFT (101, 1)
- exit (w3) (2, 5)
- 1,048
- 1,071
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2 weeks, 5 days ago
Ksubh08
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setting the stage
- exit 1 (0, 0)
- the creation of materials from thought (264, 24)
- the ab initio way (247, 33)
- solids as quantum systems (363, 55)
- so what’s the problem? (189, 8)
- Advantages question 1 (216, 8)
- advantages question 2 (152, 3)
- advantages question 3 (158, 1)
- theory versus computation (164, 6)
- hardware 1 (137, 3)
- hardware 2 (54, 5)
- exit (w1) (0, 0)
- the ab initio way (digging deeper) – 1 (8, 1)
- the ab initio way (digging deeper) – 2 (13, 0)
- 1,965
- 2,112
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6 days, 3 hours ago
bartosz
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