Questions tagged [algorithms]
For questions about algorithms and numerical methods.
21 questions
7 votes
3 answers
787 views
General algorithm for conversion from Cartesian coordinates to internal coordinates?
I understand that the conversion from cartesian coordinates to internal coordinates is a one-to-many mapping, because one set of cartesian coordinates can have multiple equivalent internal coordinate ...
- 5,316
7 votes
1 answer
525 views
What is the computational scaling of DFT energy vs gradient vs Hessian?
I am trying to understand the computational expense of calculating only the energy, versus the gradient/Hessian of the DFT energy with respect to nuclear coordinates. How do these scale with the size ...
- 7,271
4 votes
0 answers
84 views
How can we identify the symmetry of the molecule from its IC table?
We are given the IC table for benzene in CHARMM format, which can be written as follows: ...
- 5,316
5 votes
0 answers
103 views
How to calculate anisotropic exchange J $J_{xy}, J_{xz}, J_{yz}, J_{yx}, ...$ using 4-state mapping and DFT?
In this review, the authors present several schemes to calculate various quantities like single-ion anisotropy, DMI, and anisotropic exchange J using DFT. For instance, the DMI term in the y-direction ...
- 2,491
10 votes
1 answer
1k views
How does charge mixing work?
When doing DFT calculations on certain magnetic materials, convergence can be difficult. This problem can be solved by changing the mixing parameters (e.g. AMIN and BMIX in the INCAR file of VASP). My ...
user5405
9 votes
1 answer
905 views
How to build cartesian representations of spherical Gaussian basis functions?
I'm trying to code an integral library for my own QC software from scratch. I need to use the spherical basis functions like in any other popular program. So, a D basis function is supposed to make ...
- 133
6 votes
1 answer
484 views
Define a geometry region using 'for' loop in MuMax3
I was trying to define regions using a 'for' loop. Please find the regions: ...
- 193
5 votes
0 answers
103 views
Parallel algorithms on unstructured closed graphs [closed]
Some of the work I do in the study of discrete dislocation dynamics (a branch of materials modeling) involves topological changes on a graph: changes in the connectivity of nodes, as well as deletion ...
