Questions tagged [reference-request]
This tag is for questions looking for a single specific, or a small number of (citable) references.
184 questions
3 votes
0 answers
57 views
Which tool may I use for a DFT calculation of electrochemical and mechanical properties of ferrite oxide spinels materials?
I want to carryout a first principle calculation of the electrochemical and mechanical properties of ferrite oxide spinels for application in energy storage devices. May I use Quantum espresso, or ...
11 votes
2 answers
749 views
Derivatives of a function without an expression? Needed for calculating the force from a machine-learned potential
My background is in the domain of classical FFs, where the terms in the potential are explicitly parameterized for bonds, angles, dihedrals and charges. Since the potential has a functional form $$ V(...
- 5,316
1 vote
0 answers
45 views
Which two-dimensional material has been identified as having the highest reported Magnetic Anisotropy Energy (MAE) to date?
I'll show where I have looked later.
- 781
4 votes
1 answer
264 views
What are some good references for periodic Hartree-Fock calculations?
I am looking to implement a Hartree-Fock program to study periodic, condensed matter system, however, I literally cannot find a single reference or example anywhere for how to do this. In the past, I ...
- 141
3 votes
0 answers
69 views
Material for learning to use pymatgen?
I was looking for methods to generate the k-path for electronic band calculation in periodic solids. In the article below, the authors presented an algorithm they developed based on the Latimer–Munro (...
anon
5 votes
0 answers
59 views
What are good test cases for benchmarking and scaling studies of SIESTA on up to a few thousand cores?
Subject says it all. I'm looking for SIESTA test cases suitable for benchmarking and scaling studies on clusters having up to a few thousand cores.
9 votes
1 answer
152 views
Examples of high sensitivity of observable behavior to the choice of DFT functional
Most computational materials science studies perform or reference some sort of baseline process for choosing the DFT functional that they will employ to model their system. It is unlikely that a ...
- 1,808
9 votes
3 answers
175 views
Which expectation values can be determined with KS orbitals?
Suppose $A$ is some hermitian operator and $\Psi$ is a many body state function of a many-body hamiltonian $H = T + U + V$, where $U$ is electron-electron interaction and V is electron-nuclear ...
- 487