TribalChief

Member for 2 years, 11 months
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python

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Questions

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Score Activity Newest Views

14

What are the physical consequences of adding a constant to the diagonal of the effective Hamiltonian of monolayer materials?

Jan 17, 2021

12

What is the best program to manipulate numerical DFT wavefunctions to calculate custom matrix elements?

Jan 23, 2021

12

How to numerically solve real-space 1D time-independent Schrodinger equation using 2D momentum-space Hamiltonian?

May 21, 2021

11

Wavefunction magnitudes being degenerate everywhere on parameter space even though energy degeneracies occur at isolated points?

May 13, 2021

11

How to use wavefunctions/density to determine which orbitals lead to edge states?

Jun 22, 2021

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11

How to create a 3D band structure from DFT band structure calculation?

May 14, 2021

5

Help with understanding topologically-protected edge states in domain wall systems

Nov 23, 2021

4

How to numerically calculate quantum state distance using quantum metric?

Dec 2, 2021

3

Help with definitions in k-space twisted bilayer graphene model

Jul 16, 2021

3

How to choose half-Brillouin-zone (HBZ) in Fukui & Hatsugai's numerical scheme for the Z2 invariant?

Jul 20, 2021

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python

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band-structure

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visualization-software

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density-functional-theory

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9

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magnetism

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4

posts

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+20

Does VASP include energy penalty contribution in OUTCAR energy of constrained moment calculation?

+30

Does VASP include energy penalty contribution in OUTCAR energy of constrained moment calculation?

+10

How to calculate anisotropic exchange J $J_{xy}, J_{xz}, J_{yz}, J_{yx}, ...$ using 4-state mapping and DFT?

+10

Clarifying local magnetic moment axes in VASP: cartesian vs crystal (for MAGMOM/M_CONSTR)

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