2022 journal article

Weighted nodal domain averages of eigenstates for quantum Monte Carlo and beyond

*CHEMICAL PHYSICS*, *557*.

author keywords: Nodal surface; Nodal domains; Fermionic eigenstates; Quantum Monte Carlo

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3. Good Health and Well-being
(Web of Science)

Source: Web Of Science

Added: April 25, 2022

We study the nodal properties of many-body eigenstates of stationary Schrödinger equation that affect the accuracy of real-space quantum Monte Carlo calculations. In particular, we introduce weighted nodal domain averages that provide a new probe of nodal surfaces beyond the usual expectations. Particular choices for the weight function reveal, for example, that the difference between two arbitrary fermionic eigenvalues is given by the nodal hypersurface integrals normalized by overlaps with the bosonic ground state of the given Hamiltonian. Noninteracting and fully interacting Be atom with corresponding almost exact and approximate wave functions are used to illustrate several aspects of these concepts. Variational formulations that employ different weights are proposed for prospective improvement of nodes in variational and fixed-node diffusion Monte Carlo calculations.