Related Experiment Video
Updated: Dec 8, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Third-order Epstein-Nesbet perturbative correction to the initiator approximation of configuration space quantum
Bence Ladóczki1, Motoyuki Uejima2, Seiichiro L Ten-No1
1Graduate School of System Informatics, Kobe University, Nada-ku, Kobe 657-8501, Japan.
Abstract:
We implement Epstein-Nesbet perturbative corrections in the third-order for the initiator approximation of the configuration space quantum Monte Carlo. An improved sampling algorithm is proposed to address the stochastic noise of the corrections. The stochastic error for the perturbative corrections is considerably larger than that for the reference energy, and it fails to provide reasonable results unless a very long imaginary time integration is performed. The new sampling algorithm accumulates rejected walkers from multiple independent steps to cover a larger portion of the secondary space. The performance of the perturbative corrections is demonstrated for small molecules.
More Related Videos
Related Concept Videos
Fermi Level Dynamics
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
The Uncertainty Principle
Propagation of Uncertainty from Random Error
Propagation of Uncertainty from Systematic Error
The Quantum-Mechanical Model of an Atom
Woodward–Hoffmann Selection Rules and Microscopic Reversibility

