# Questions tagged [algorithms]

For questions about algorithms and numerical methods.

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### 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 ...
42 views

### How to Balance Translational and Angular Maximum displacements in a Monte Carlo Simulation of Non-Spherically Symmetric Molecules?

I'm writing a computer simulation code to model a system of non-spherically symmetric molecules, meaning that their state are described by both angular and translational components. In typical Monte ...
515 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 ... 77 views

### Rys Quadrature method for integrating over Gaussian basis functions: 1D integral recursion relation [closed]

I'm trying to implement the Rys Quadrature method for integrations of Gaussians, from scratch. I'm using this paper as a reference. So, how does the overall recursion relation for evaluating 1D ...
548 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 ...
548 views

### When is coupled cluster preferred over DFT?

I know that coupled cluster is considered to provide better accuracy than DFT, but I am not sure for which materials science applications or types of molecules that this higher accuracy is considered ...
225 views

### Define a geometry region using 'for' loop in MuMax3

I was trying to define regions using a 'for' loop. Please find the regions: ...
320 views

### Evaluating the MSD of my simulation

I am running a molecular dynamics simulation of water in TIP3P, and I am storing the positions of my particles in a 2D array called relevant_positions. The number ...
70 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 ...
175 views

### Order of scaling for different algorithms

There are many different computational methods used in matter modelling. For example: solving multi-electron Schroedinger equation, DFT with different approximations, Quantum Monte Carlo, etc. How ...
592 views

### What is the speed/time required for DFT simulations?

I am currently designing a toy model to calculate an interatomic potential (for an infinite repeating lattice) this toy model needs to scale and perform better than DFT simulations. But sadly I have ...
15k views

### Did the 2019 discovery of O(N log(N)) multiplication have a practical outcome?

Some time ago I've read this news article, Mathematicians Discover the Perfect Way to Multiply, reporting a discovery published in 2019, where Harvey and Hoeven found a algorithm able to execute ...
115 views

### Is there any literature that systematically analyzes current quantum chemistry algorithms using Big O notation for time and memory cost? [closed]

Big O notation is commonly seen in the papers on novel computational methods. However, only a few of them include rigorous analysis of the algorithm. Is there any literature that summarizes current ...
In the book Materials Modelling Using Density Functional Theory: Properties and Predictions by Feliciano Giustino, a timeline of milestones in DFT was given for achievements between 1964 and 1996: \...