Response to “Comment on ‘Quantum Monte Carlo study of the dipole moment of CO’ ” [J. Chem. Phys. 112, 4419 (2000)] | Zendy

Friedemann Schautz | Zendy; HeinzJürgen Flad | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

Response to “Comment on ‘Quantum Monte Carlo study of the dipole moment of CO’ ” [J. Chem. Phys. 112, 4419 (2000)]

Author(s) -

Friedemann Schautz,

HeinzJürgen Flad

Publication year - 2000

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.480997

Subject(s) - eigenfunction , quantum monte carlo , physics , monte carlo method , moment (physics) , feynman diagram , term (time) , mathematical physics , quantum mechanics , mathematics , eigenvalues and eigenvectors , statistics

In our previous publication we have mistakenly claimed that the applicabilityof the Hellmann-Feynman theorem in fixed-node quantum Monte Carlo calculationsis not subject to the manner how the nodal boundary depends on an externalparameter. This statement is not correct in general, except where theHellmann-Feynman force is calculated for a nodal boundary which coincides withthat of the unconstrained exact eigenfunction. We point out the error in ourarguments and present an explicit expression for the correction term whichsupplements the Hellmann-Feynman force. This term can be interpreted as thelinear response of the energy with respect to variations of the the nodalregion.Comment: 2 page

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research