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Matter Modeling : Recent Questions and Answers (Page 8)

Find answers to your questions about Matter Modeling or help others by answering their Matter Modeling questions.

Tools for high-throughput DFT studies?

High-throughput density functional theory (DFT) calculations are used to screen for new materials and conduct fundamental research in materials science and materials innovation. It involves computations on tens...

Asked on 08/19/2021

5 answer

What are the types of Quantum Monte Carlo?

Similar to:What are the types of SCF?What are the types of MCSCF?What are the types of ab initio Molecular Dynamics?What are the types of pseudopotentials?What...

Asked on 08/19/2021 by Nike Dattani

3 answer

Dealing with symmetry of ordered primitive cell during DFT structure relaxation

I have a large disordered cubic structure that I would like to do AIMD on to look at cation diffusion. I found the primitive cell and then ordered it to...

Asked on 08/19/2021 by DoubleKx

1 answer

Deep Neural Networks: Are they able to provide insights for the many-electron problem or DFT?

The solution of the many-electron Schrodinger equation is the key to understand the properties of matter. However, it is notorious due to the exponential wall (for example, see...

Asked on 02/20/2021

1 answer

Temperature effect on elastic constant using VASP

I want to incorporate the temperature effect on elastic constant (EC) of a system using VASP.From literature, there are two ways which can be used to get the temperature...

Asked on 02/15/2021 by Niraja moharana

1 answer

Can we consider SOC in FM materials using QE?

This is a follow-up question to my question posted here. I've been trying to study the effects of spin-orbit coupling (SOC) on the band structure of ferromagnetic (FM) material...

Asked on 02/12/2021 by Atom

2 answer

Why linear response is absent in a non-centrosymmetric system with time reversal symmetry?

In this paper, it is mentioned that a non-centrosymmetric system with time-reversal symmetry doesn't have a linear response. It is actually a consequence of the Onsager reciprocal theorem....

Asked on 02/12/2021 by walber97

0 answer

Formulate the Model Quantum Spin Hamiltonian for low dimensional (1D or 2D ) magnetic materials

Recently I have started studying the properties of low dimensional magnetic materials by solving the MODEL QUANTUM SPIN HAMILTONIAN. I am finding difficulties in formulating the model quantum spin Hamiltonian...

Asked on 01/26/2021 by Chumbak

0 answer

What methods are available for excited state calculations in solids?

In the spirit of a succint answer (3 paragraphs maximum) to create a useful resource, what are the types of excited state calculation available for solids? Please add to the...

Asked on 01/06/2021 by ProfM

2 answer

How to set vacuum space for slabs?

Let's say I want to work with the slabs, and I want to add 20 Angstrom vacuum space. Do I need just to set lattice parameter c=20 and k-point 1...

Asked on 12/25/2020 by Barix

1 answer

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