Nodes of fermionic wavefunctions: coordinate transformations and topologies

ORAL

Abstract

We study fermion nodes for both spin-polarized and spin-unpolarized states of a few-electron ions and molecules with $s,p,d$ one-particle orbitals. We find exact nodes for some cases of two electron atomic and molecular states and also the first exact node for the three-electron atomic system in $^4S(p^3)$ state using appropriate coordinate maps and wavefunction symmetries. We analyze the cases of nodes for larger number of electrons in the Hartree-Fock approximation and for some cases we find transformations for projecting the high-dimensional node manifolds into 3D space. The node topologies and other properties are studied using these projections. We also propose a general coordinate transformation as an extension of Feynman-Cohen backflow coordinates to both simplify the nodal description and as a new variational freedom for quantum Monte Carlo trial wavefunctions.

Authors

  • L. Mitas

    Center for High Performance Simulation and Department of Physics, North Carolina State University, North Carolina State University, Department of Physics, North Carolina State University, Raleigh, NC 27695

  • Michal Bajdich

  • Gabriel Drobny

  • Lucas K. Wagner

    Center for High Performance Simulation and Department of Physics, North Carolina State University