Advances in continuum quantum Monte Carlo methods
- Claudia Filippi (Faculty of Science and Technology, University of Twente, The Netherlands)
- William Matthew Colwyn Foulkes (Imperial College London, United Kingdom)
- Richard Needs (Cavendish Laboratory, Cambridge, United Kingdom)
The development of accurate quantum many-body methods for describing the correlated motion of electrons in matter is
a very important and active field. Quantum Monte Carlo (QMC)
is the most accurate method known for computing the energies of large assemblies of interacting quantum particles. QMC methods are also very flexible as any combination of fermion and boson particles can be treated with arbitrary external fields etc.
The cost of fermion QMC calculations normally scales with the cube of the number of particles, allowing applications to 100's or even 1000's of particles, which is enough to simulate condensed matter.<BR><BR>
This workshop will deal with continuum wave-function based QMC
methods. The main focus will be on current methodological
developments in continuum QMC methods, including efforts to improve geometry optimisation schemes and incorporate molecular dynamics, to find more accurate parametrisations of many-body wave functions and better ways of optimising them, and to develop new algorithms as alternatives to the fixed-node diffusion Monte Carlo method. Work on pushing the frontier of applications to more complex systems and higher accuracy will also be presented. We wish to bring together QMC experts and new additions to the field. Therefore, we intend to involve a number of researchers from the quantum chemistry and density functional theory communities who have embraced quantum Monte Carlo approaches in recent years.
1) Quantum Monte Carlo Simulations of Solids, W.M.C. Foulkes, L. Mitas, R.J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001).
2) Equation of state and Raman frequency of diamond from quantum Monte Carlo simulations, Ryo Maezono, A. Ma, M.D. Towler, and R.J. Needs, Phys. Rev. Lett. 98, 025701 (2007).
3) Coupled Electron-Ion Monte Carlo Calculations of Dense Metallic Hydrogen, C. Pierleoni, D.M. Ceperley, and M. Holzmann, Phys. Rev. Lett. 93, 146402 (2004).
4) Efficient Quantum Monte Carlo Energies for Molecular Dynamics Simulations, J.C. Grossman and L. Mitas, Phys. Rev. Lett. 94, 056403 (2005).
5) Energy and Variance Optimization of Many-Body Wave Functions, C.J. Umrigar and C. Filippi, Phys. Rev. Lett. 94, 150201 (2005).