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Andrew
  • Member for 12 years, 9 months
  • Last seen more than a month ago
39 votes
2 answers
35k views

What are the units or dimensions of the Dirac delta function?

20 votes
1 answer
3k views

In the Lennard-Jones potential, why does the attractive part (dispersion) have an $r^{-6}$ dependence?

11 votes
4 answers
8k views

Why is the canonical ($NVT$) ensemble often used for (classical) molecular dynamics (MD) simulations?

5 votes
2 answers
651 views

In condensed matter simulations, how is particle number density computed in practice?

5 votes
1 answer
354 views

In $\textbf{f} = -\boldsymbol{\nabla} u$, what is $u$?

5 votes
2 answers
1k views

Can one compute the vibrational spectrum of a bond by the Fourier transform of the dipole moment vector autocorrelation function $C_{\mu\mu}(t)$?

4 votes
2 answers
15k views

The number of degrees of freedom of a monatomic gas

4 votes
1 answer
2k views

What is the time correlation function in the Green-Kubo formulation of ionic current?

4 votes
2 answers
1k views

The appearance of volume $V$ in the Fourier series representation of a periodic cubic system

3 votes
1 answer
502 views

What is the difference between contact-limited and space-charge-limited charge transport?

3 votes
2 answers
10k views

What is the approximate electrical conductivity $\sigma$ of graphene in S/m or S/cm?

3 votes
4 answers
5k views

Why does it seem that the potential difference dependence of capacitance and total energy stored in a parallel-plate capacitor are contradictory?

3 votes
2 answers
633 views

What does $\textbf{f} = -\boldsymbol{\nabla} u$ mean in practice and how is it computed?

3 votes
1 answer
358 views

Is there a typo in this modified Lennard-Jones potential?

3 votes
2 answers
456 views

Is this a correct description of bonding in a metal?

2 votes
1 answer
1k views

How is acceleration computed in the leap-frog algorithm in computer simulations of particles?

2 votes
2 answers
7k views

Electric potential due to a point charge in Gaussian/CGS units

1 vote
1 answer
368 views

Deriving the change in the Helmholtz free energy in the context of the free energy perturbation method

1 vote
2 answers
5k views

How do I integrate the Poisson equation to determine the electric potential along a particular direction (e.g., $z$)?

0 votes
2 answers
633 views

How to compute a Boltzmann-weighted average (including normalization) for an observable in a system with a finite number of states?

0 votes
1 answer
4k views

What are the differences between the terms flammable, inflammable, and non-flammable? [closed]