Find answers to your questions about Matter Modeling or help others by answering their Matter Modeling questions.
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 answerSimilar 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 answerI 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 answerThe 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 answerI 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 answerThis 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 answerIn 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 answerRecently 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 answerIn 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 answerLet'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 answerGet help from others!
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