Tagged Questions
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vote
1answer
55 views
Deriving the change in the Helmholtz free energy in the context of the free energy perturbation method
I am reading Free Energy Calculations: Theory and Applications in Chemistry and Biology by Chipot and Pohorille. At the beginning of the text (page 19, for example), the authors define the Helmholtz ...
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1answer
83 views
Parameter determining argon phase
Currently I am working a molecular simulation to determine phases of an argon NPT ensemble using Lennard Jones potential. Mainly I use the radial distribution function to determine solid, liquid, or ...
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3answers
819 views
Why is the canonical ($NVT$) ensemble often used for (classical) molecular dynamics (MD) simulations?
Molecular dynamics (MD) simulation is a common approach to the (classical) many-body problem. It relies on integration of Newton's equations of motion to simulate the trajectories of many (e.g., ...
1
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1answer
168 views
Numerical algorithms to generate a random wavefunction from a thermal ensemble
I am seeking an algorithm to generate a random wavefunction = $\sum {c_i |\varphi _i\rangle }$ from a thermal ensemble, whose density matrix $\rho \sim e^{-\beta H}$, without the need to diagonalize ...
5
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2answers
263 views
Can the Metropolis-Hastings algorithm be generalized to quantum systems?
The Metropolis-Hastings algorithm is an efficient way of simulating classical ensembles using the Monte Carlo method. Is there a generalization of this algorithm to quantum systems? What I DON'T have ...
