# Great computer graphics for matter modelling

Matter Modeling Asked by user14717 on August 11, 2020

I am trying to write some code to automatically generate a judicious set of graphics from DFT/fn-DMC calculations so that users can sanity check their results quickly. My literature review has found that volume rendering of the wavefunctions is a good first choice, then isosurfaces of constant $$|psi|^2$$, and Fermi surfaces where appropriate.

However, many of these visualization routines are computationally cheap, relative to the simulations, so the more ways to understand the simulation data, the merrier.

• What are the awesome graphics you have seen in published literature that gave you unique insight into a quantum system?
• What graphics should be co-produced with each simulation to make life easier for matter modelling practitioners?

Just to get things started:

Here is a paper with nice graphics (see Figure 5); it looks to my untrained eye like they are creating "widened Fermi surfaces" similar to the result of ARPES measurements.

2D systems (e.g. Figure 3) allow some more interesting band structure visualizations; although I imagine this is possible in 3D if we slice through a lattice plane.

Plotting the unit cell is an obvious choice, since many of these programs require hand-typed input decks. This won’t give any unique insight, but it would be a good sanity check.

This paper is chock-full of killer graphics; I especially enjoy the Berry curvature field in figure 4c.

# Magnetic Anisotropy

The best way to understand magnetic anisotropy is to visualize it. I think a visualization should be co-produced with every calculation of magnetic anisotropic energy.

The following figure shows Magnetocrystalline anisotropy energy calculated for G-type antiferromagnetic LiNbO3-type InFeO3$$^1$$.

Another figure shows MAE of CuO calculated for the GS AF1 magnetic structure$$^2$$

References

1. Fujita, Koji, et al. "LiNbO3-type InFeO3: room-temperature polar magnet without second-order Jahn–Teller active ions." Chemistry of Materials 28.18 (2016): 6644-6655.

2. Rocquefelte, Xavier, et al. "Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide." Nature Communications 4.1 (2013): 1-7.

Answered by Thomas on August 11, 2020

## Related Questions

### LAMMPS code that I wrote not behaving as expected. Some issue with the group & region commands

1  Asked on December 7, 2021 by saismaran-s-b-pes1201701189pes

### Standard values for level of convergence

1  Asked on December 7, 2021

### What are some codes available for Dynamical Mean Field Theory (DMFT)?

3  Asked on December 4, 2021

### What are the types of Quantum Molecular Dynamics (QMD)?

1  Asked on December 4, 2021

### More matter modeling codes or better codes?

2  Asked on December 2, 2021

### Property related with Berry curvature: $Omega_{n,munu}=-Omega_{n,numu}$

1  Asked on December 2, 2021

### Are there properties that can only be calculated with a given set-up?

1  Asked on November 24, 2021

### What thermodynamic data is collected in order to build a CALPHAD model?

3  Asked on November 18, 2021

### Is there a way to obtain solution-phase dielectric constants?

1  Asked on November 18, 2021 by nathanielng

### What measured quantity can be associated to the value of the J parameter in the Heisenberg/Ising hamiltonians?

1  Asked on November 15, 2021

### How can I calculate the Poisson ratio of an amorphous material with LAMMPS?

1  Asked on November 12, 2021

### Examples of matter modeling in fiction

1  Asked on November 10, 2021

### How is SIESTA and TranSIESTA different from plane wave DFT codes?

1  Asked on November 10, 2021

### Supercomputers around the world, which allow access for researchers outside the country

1  Asked on November 10, 2021

### What ab initio methods are better suited to modelling disorder in materials?

3  Asked on November 7, 2021

### How to interpret molden AO/MO coefficients?

1  Asked on November 7, 2021

### How do I extract a molecular structure from a CIF file?

7  Asked on November 7, 2021

### Frameworks for materials modeling at the mesoscopic scale

2  Asked on November 4, 2021

### How to understand the time-reversal symmetry in graphene?

1  Asked on November 4, 2021

### How big should a supercell be in phonon calculations?

3  Asked on August 19, 2021

Get help from others!