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jheindel
  • Member for 3 years, 10 months
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24 votes
1 answer
3k views

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

25 votes
2 answers
1k views

Why do people care about reversibility in molecular dynamics simulations?

12 votes
1 answer
781 views

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

7 votes
1 answer
447 views

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

6 votes
1 answer
404 views

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

26 votes
1 answer
347 views

Benchmark Timings of Machine Learning Potentials vs Molecular Mechanics Force Fields

8 votes
1 answer
231 views

Use of higher-order integrators in molecular dynamics?

8 votes
1 answer
220 views

Are density functionals distributive over densities?

14 votes
1 answer
168 views

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

8 votes
2 answers
124 views

References for Electrostatics Calculations Used in Molecular Dynamics

5 votes
1 answer
112 views

When and why are torques needed in molecular dynamics simulations?

9 votes
1 answer
83 views

Algorithmic description of implementing path integral molecular dynamics?

8 votes
1 answer
60 views

Attempts to define atomic energies based on electron density?

2 votes
1 answer
56 views

Rotational invariance of anisotropic polarization models

2 votes
0 answers
33 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]