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
58 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 ...
3 votes
0 answers
70 views
Is it possible to smoothly interpolate between FF parameters as a function of some variable?
Consider the following use case: I have three sets of FF parameters that are individually optimized to correspond to three different states that my system can exist in. I am trying to perform an MD ...
- 5,316
11 votes
2 answers
750 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
2 votes
0 answers
148 views
PYSCF: Converging metals/crystals with defects [closed]
Am working with crystals and defects and can't get the calculations to converge without a large amount of smearing. The systems I want to calculate are carbon diamond in PBC with 200-300 atoms that ...
- 487
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
3 votes
1 answer
374 views
How to perform LSDA calculation in Quantum Espresso?
I was simply asking where do I find the reference paper/tutorial for LSDA calculations on quantum ESPRESSO, since I'm struggling to find anywhere to information about the ...
- 569
4 votes
1 answer
266 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
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
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
1 vote
1 answer
92 views
Most up to date explanation explaining the stability of high spin multiplicity (multiplicity=2S+1 ) states? [closed]
https://en.wikipedia.org/wiki/Hund%27s_rules: "However, accurate quantum-mechanical calculations (starting in the 1970s)... singly occupied orbitals are less effectively screened or shielded ...
- 11
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.
3 votes
0 answers
51 views
Examples of low sensitivity of observable behavior to the choice of DFT functional
This question is the antipode to another one I just asked. Here I am looking for examples where not immediately obvious properties are predicted well by a range of functionals or pairs of rather ...
- 1,808
9 votes
1 answer
153 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
3 votes
1 answer
243 views
Identification of all possible H adsorption sites on the surface
I want to calculate Gibbs free energy of hydrogen atom adsorbed on an adsorption site (ΔGH*), to evaluate the HER activity of that particular surface of material. How can i identify all possible H ...
- 804
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