Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies

被引:41
作者
Bajdich, M [1 ]
Mitas, L
Drobny, G
Wagner, LK
机构
[1] N Carolina State Univ, Ctr High Performance Simulat, Raleigh, NC 27695 USA
[2] N Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA
基金
美国国家科学基金会;
关键词
D O I
10.1103/PhysRevB.72.075131
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
A study of fermion nodes for spin-polarized states of a few-electron ions and molecules with s,p,d one-particle orbitals is presented. 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 S-4(p(3)) state using appropriate coordinate maps and wave function 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 three-dimensional 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 wave functions.
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页数:8
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