Description
Calculate a supplied kinetic-energy cutoff's maximum wavevector magnitude.
Molecular calculations use explicit energy, time, coordinate, spin and basis-function conventions. Spherical orbital degeneracy differs from Cartesian function count, an orbital-energy gap differs from an excitation energy, and a force-displacement energy term is local. Supplied occupations and reference values do not establish a converged electronic state or chemical interpretation.
Calculate a supplied kinetic-energy cutoff's maximum wavevector magnitude.
When to use this tool
Use Plane Wave Cutoff Wavevector Pair when you already have cutoffEnergy, suppliedHbar, particleMass and need to calculate a supplied kinetic-energy cutoff's maximum wavevector magnitude.
How to use the tool and how it works
- Enter cutoffEnergy, suppliedHbar, particleMass. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read maximumWavevector. Use the output convention below.
Require energy>=0, hbar and particle mass positive/finite; return sqrt(2*mass*energy)/hbar.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| cutoffEnergy | Cutoff Energy | Required. Finite number; minimum 0. |
| suppliedHbar | Supplied Hbar | Required. Finite number; strictly above 0. |
| particleMass | Particle Mass | Required. Finite number; strictly above 0. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| maximumWavevector | sqrt(2*particleMass*cutoffEnergy)/suppliedHbar; angular wavenumber in a coherent unit system. | Required. Finite number. |
{
"input": {
"cutoffEnergy": 8,
"suppliedHbar": 2,
"particleMass": 1
},
"output": {
"maximumWavevector": 2
}
}Limitations and assumptions
- Units must be coherent and hbar is the reduced Planck constant, not h. Output is angular wavenumber in inverse length, not cycles/length; no basis completeness, dispersion model or suitable cutoff is established.
- Inputs must satisfy both the field types and the cross-field conditions above. Invalid input causes an error; a successful false flag or documented placeholder is a different result.
- Numeric calculations use binary floating point unless exact decimal-integer arithmetic is explicitly stated. No hidden measurement tolerance or decimal rounding is added; nonfinite or out-of-contract results are rejected. Numeric signed-zero results are exported as zero.
Alternative or Complementary methods
Inspect the full computational method, basis, geometry, reference state and convergence records. Use a complete electronic-structure or dynamics calculation for physical conclusions; local sign, unit and index transformations do not perform that calculation.
References
Similar or alternative tools
- Hartree Fock Orbital Gap Unit
Convert a supplied virtual-minus-occupied orbital-energy gap to eV.
- Molecular Cell Fractional Coordinate Component
Calculate a supplied orthogonal cell coordinate fraction.