Publications

From QWalkWiki

We will list here the peer-reviewed publications that have used QWalk in one form or another. If we have omitted anything, please let us know.

• Quantum Monte Carlo calculated potential energy curve for the helium dimer. Wu, et al. J. Chem. Phys. 132, 204304 (2010)
• Systematic Reduction of Sign Errors in Many-Body Calculations of Atoms and Molecules. Phys. Rev. Lett. 104, 193001 (2010)
• Quantum Monte Carlo calculations for minimum energy structures. L.K. Wagner and J.C. Grossman. Phys. Rev. Lett 104, 210201 (2010)
• Electronic structure of solid FeO at high pressures by quantum Monte Carlo methods. J. Kolorenc and L. Mitas. Physics Procedia 3, 1437 (2010)
• Simulation of Nanostructured Materials for Solar Energy Conversion. Y. Kanai, J. Neaton, and J. Grossman. Computing in Science and Engineering, vol. 99, no. PrePrints (2010)
• Theoretical Study of Electronic and Atomic Structures of (MnO)(n). H. Kino, L.K. Wagner, and L. Mitas. Journal of Computational and Theoretical Nanoscience 6, 2583 (2009)
• Quantum Monte Carlo calculations of the energy-level alignment at hybrid interfaces: Role of many-body effects. Z. Wu, Y. Kanai, and J.C. Grossman. Phys. Rev. B 79, 201309 (2009)
• Role of exchange in density-functional theory for weakly interacting systems: Quantum Monte Carlo analysis of electron density and interaction energy. Y. Kanai, J.C. Grossman. Phys. Rev. A 80, 032504 (2009)
• Toward accurate reaction energetics for molecular line growth at surface: Quantum Monte Carlo and density functional theory calculations. Y. Kanai and N. Takeuchi. J. Chem. Phys. 131, 214708 (2009)
• Electronic Structure Quantum Monte Carlo. M. Bajdich and L. Mitas. acta physica slovaca 59, 81 (2009)
• QWalk: A quantum Monte Carlo program for electronic structure. L.K. Wagner, M. Bajdich, and L. Mitas. J. Computational Physics 228, 3390 (2009)
• Microscopic Description of Light Induced Defects in Amorphous Silicon Solar Cells. L.K. Wagner and J.C. Grossman. Phys. Rev. Lett. 101, 265501 (2008)
• Quantum Monte Carlo calculations of structural properties of FeO under pressure. J. Kolorenc and L. Mitas. Phys. Rev. Lett. 101, 185502 (2008)
• Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods. M. Bajdich, L. Mitas, L. K. Wagner, and K. E. Schmidt. Phys. Rev. B 77, 115112 (2008)
• Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo. L. Wagner and L. Mitas. J. Chem. Phys. 126, 034105 (2007)
• Pfaffian Pairing Wave Functions in Electronic-Structure Quantum Monte Carlo Simulations. M. Bajdich, L. Mitas, G. Drobný, L. K. Wagner, and K. E. Schmidt. Phys. Rev. Lett. 96, 130201 (2006)
• Hartree–Fock versus quantum Monte Carlo study of persistent current in a one-dimensional ring with single scatterer. Pavel Vagner, Martin Moško, Radoslav Németh, Lucas Wagner and Lubos Mitas. Physica B 32, 350 (2006)
• Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies. Michal Bajdich, Lubos Mitas, Gabriel Drobný, and Lucas K. Wagner. Phys. Rev. B 72, 075131 (2005)
• Efficient Quantum Monte Carlo Energies for Molecular Dynamics Simulations. J.C. Grossman and L. Mitas. Phys. Rev. Lett. 94, 056403 (2005)