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All questions asked by Strictly_increasing

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Discretization formula for a system of two differential equations. "Solution to one of these is the initial condition of the other". In which sense?

0   Mathematics Asked on 07/27/2020

numerical calculus  numerical methods  ordinary differential equations  probability theory  stochastic differential equations 

How do I extract a molecular structure from a CIF file?

7   Matter Modeling Asked on 11/07/2021

cif  crystal structure  molecular modeling  software 

Frameworks for materials modeling at the mesoscopic scale

2   Matter Modeling Asked on 11/04/2021

computational frameworks  mesoscopic physics 

How to understand the time-reversal symmetry in graphene?

1   Matter Modeling Asked on 11/04/2021

band structure  condensed matter  graphene  symmetry  tight binding 

How big should a supercell be in phonon calculations?

3   Matter Modeling Asked on 08/19/2021

density functional theory  numerical convergence  phonons  phonopy 

What are typical RPA capabilities of plane-wave codes?

1   Matter Modeling Asked on 08/19/2021

high performance computing  open source  random phase approximation  reference request  software 

Quadrature over three Euler Angles for orientation averaging

1   Matter Modeling Asked on 08/19/2021

mathematical modeling  molecular dynamics  quantum dynamics 

What are some open-source all-electron DFT alternatives to Wien2K?

4   Matter Modeling Asked on 08/19/2021

density functional theory  one topic per answer  software  solid state physics  wien2k 

Real space projection vs reciprocal space projection in DFT calculations

1   Matter Modeling Asked on 08/19/2021

condensed matter  density functional theory  vasp 

How to calculate the Fock matrix in the molecular orbital basis PySCF?

1   Matter Modeling Asked on 08/19/2021

hartree fock  pyscf 

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