496 research outputs found
Systematic reduction of sign errors in many-body calculations of atoms and molecules
The self-healing diffusion Monte Carlo algorithm (SHDMC) [Phys. Rev. B {\bf
79}, 195117 (2009), {\it ibid.} {\bf 80}, 125110 (2009)] is shown to be an
accurate and robust method for calculating the ground state of atoms and
molecules. By direct comparison with accurate configuration interaction results
for the oxygen atom we show that SHDMC converges systematically towards the
ground-state wave function. We present results for the challenging N
molecule, where the binding energies obtained via both energy minimization and
SHDMC are near chemical accuracy (1 kcal/mol). Moreover, we demonstrate that
SHDMC is robust enough to find the nodal surface for systems at least as large
as C starting from random coefficients. SHDMC is a linear-scaling
method, in the degrees of freedom of the nodes, that systematically reduces the
fermion sign problem.Comment: Final version accepted in Physical Review Letters. The review history
(referees' comments and our replies) is included in the source
Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of CaCuO
In view of the continuous theoretical efforts aimed at an accurate
microscopic description of the strongly correlated transition metal oxides and
related materials, we show that with continuum quantum Monte Carlo (QMC)
calculations it is possible to obtain the value of the spin superexchange
coupling constant of a copper oxide in a quantitatively excellent agreement
with experiment. The variational nature of the QMC total energy allows us to
identify the best trial wave function out of the available pool of wave
functions, which makes the approach essentially free from adjustable parameters
and thus truly ab initio. The present results on magnetic interactions suggest
that QMC is capable of accurately describing ground state properties of
strongly correlated materials.Comment: Published in Physical Review
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