Rights statement: © 2006 The American Physical Society
Final published version, 2.2 MB, PDF document
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
TY - JOUR
T1 - Inhomogeneous backflow transformations in quantum Monte Carlo calculations
AU - Lopez Rios, P.
AU - Ma, A.
AU - Drummond, Neil
AU - Towler, M. D.
AU - Needs, R. J.
N1 - © 2006 The American Physical Society
PY - 2006/12/18
Y1 - 2006/12/18
N2 - An inhomogeneous backflow transformation for many-particle wave functions is presented and applied to electrons in atoms, molecules, and solids. We report variational and diffusion quantum Monte Carlo (VMC and DMC) energies for various systems and study the computational cost of using backflow wave functions. We find that inhomogeneous backflow transformations can provide a substantial increase in the amount of correlation energy retrieved within VMC and DMC calculations. The backflow transformations significantly improve the wave functions and their nodal surfaces.
AB - An inhomogeneous backflow transformation for many-particle wave functions is presented and applied to electrons in atoms, molecules, and solids. We report variational and diffusion quantum Monte Carlo (VMC and DMC) energies for various systems and study the computational cost of using backflow wave functions. We find that inhomogeneous backflow transformations can provide a substantial increase in the amount of correlation energy retrieved within VMC and DMC calculations. The backflow transformations significantly improve the wave functions and their nodal surfaces.
U2 - 10.1103/PhysRevE.74.066701
DO - 10.1103/PhysRevE.74.066701
M3 - Journal article
VL - 74
JO - Physical Review E
JF - Physical Review E
SN - 1539-3755
IS - 6
M1 - 066701
ER -