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jheindel
  • Member for 3 years, 7 months
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26 votes
1 answer
334 views

Benchmark Timings of Machine Learning Potentials vs Molecular Mechanics Force Fields

25 votes
2 answers
1k views

Why do people care about reversibility in molecular dynamics simulations?

23 votes
1 answer
2k views

How exactly does one compute the vibrational density of states from the output of a molecular dynamics simulation?

14 votes
1 answer
166 views

Have experimental electron densities ever been used in a DFT calculation?

12 votes
1 answer
731 views

How does one project out the translations and rotations from a Hessian?

9 votes
1 answer
82 views

Algorithmic description of implementing path integral molecular dynamics?

8 votes
2 answers
123 views

References for Electrostatics Calculations Used in Molecular Dynamics

8 votes
1 answer
209 views

Use of higher-order integrators in molecular dynamics?

8 votes
1 answer
216 views

Are density functionals distributive over densities?

8 votes
1 answer
59 views

Attempts to define atomic energies based on electron density?

7 votes
1 answer
411 views

How does coupled cluster doubles (CCD) compare to MP2?

6 votes
1 answer
389 views

Is it possible to calculate the dipole polarizability in the presence of a nonzero electric field?

5 votes
1 answer
106 views

When and why are torques needed in molecular dynamics simulations?

2 votes
0 answers
30 views

Interaction energy of two cartesian quadrupoles?

2 votes
0 answers
20 views

Simple models for the energetic stabilization associated with damped polarizabilities of anions in solution [closed]

2 votes
1 answer
55 views

Rotational invariance of anisotropic polarization models