11
votes
What are the types of Quantum Monte Carlo?
DMC (Diffusion Monte Carlo)
Theory. Consider the Schrödinger equation in imaginary time $\tau=it$:
$$
-\hbar\frac{\partial\psi(x,\tau)}{\partial\tau}=\hat{H}\psi(x,\tau).
$$
For a time-independent ...
- 10.9k
10
votes
What are the types of Quantum Monte Carlo?
FN-DMC (Fixed-node diffusion Monte Carlo)
Theory. See my answer about DMC. The only addition for FN-DMC is that the ground state of an arbitrary Hamiltonian will not be antisymmetrized, and therefore ...
- 10.9k
9
votes
Great computer graphics for matter modelling
Magnetic Anisotropy
The best way to understand magnetic anisotropy is to visualize it. I think a visualization should be co-produced with every calculation of magnetic anisotropic energy.
The ...
- 8,922
7
votes
Accepted
What are the types of Quantum Monte Carlo?
Stochastic Series Expansion (SSE) Monte Carlo
Theory: SSE is a finite-temperature, discrete-time technique that works well for quantum spin problems (e.g. Heisenberg model) and other lattice ...
- 6,579
2
votes
Accepted
What is the purpose of a kinetically resolved activation barrier in cluster-based kinetic Monte Carlo simulations?
For any reaction, the forward barrier height must be equal to the reverse barrier height plus free energy change (or minus, depending on signs). Violating this would break detailed balance.
However, ...
- 2,673
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