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Michael F. Herbst

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density-functional-theory

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53 votes cast

Answers (11)

Votes Activity Newest

30	How is Julia used in Materials Modeling?
19	What are the freely available crystal-structure visualization softwares?
16	State of the art in computational materials design
15	How to identify a semi-metal from the band structure?
14	Do eigenvalues in DFT mean anything?

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Reputation (2,134)

+40	How is Julia used in Materials Modeling?
+30	What are the freely available crystal-structure visualization softwares?
+10	How does a complete basis set remove Pulay forces/stress?
+10	Do eigenvalues in DFT mean anything?

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Questions (3)

Votes Activity Newest

20	Difficult cases for converging Kohn-Sham SCF calculations
16	What are typical RPA capabilities of plane-wave codes?
16	State of the art in computational materials design

Tags (29)

53 density-functional-theory × 6	19 crystal-structure
49 software × 3	19 vesta
46 reference-request × 4	19 atomic-simulation-environment
30 julia	16 materials-informatics × 2
30 python	16 semi-empirical-method × 2

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Bookmarks (5)

Votes Activity Newest Views Added

52	Is there a database where we can find previously determined geometries of materials?
29	What are the situations/problems where Born-Oppenheimer approximation is invalid?
21	Is there any complete list of open source hubs specifically designed for materials modeling and computational materials science?
19	What significant matter modelling methods are implemented in commercial software, for which there is no freeware alternative?
19	Norm-Conserving or Ultrasoft, which pseudopotential to choose?

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	Matter Modeling	2,134 rep	5 silver badges28 bronze badges
	Area 51	201 rep	1 bronze badge
	Meta Stack Exchange	101 rep	2 bronze badges

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51	up		23	question
2	down		30	answer

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