Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

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Manuscript Title: Talus a Quantum Monte Carlo modelling suite. | ||

Authors: M.L. Stedman, W.M.C. Foulkes | ||

Program title: Talus | ||

Catalogue identifier: ADIS_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 113(1998)180 | ||

Programming language: C. | ||

Computer: Digital AlphaStation 250. | ||

Operating system: OSF1 V3.2 PL41, IRIX 5.3, SunOS 5.5.1, MS DOS 6, NT4. | ||

RAM: 262K words | ||

Word size: 16 | ||

Keywords: Monte carlo, Quantum monte carlo, Variational monte carlo, Diffusion monte carlo, Variance minimisation, Atoms, Solid state physics, Band structure. | ||

Classification: 7.3. | ||

Nature of problem:Solution of the many-body Schrodinger equation to recover accurate measurements for ground state quantitites. | ||

Solution method:Quantum Monte Carlo simulation using accurate variance-minimised trial wavefunctions. | ||

Restrictions:The computer time required to evaluate the spin-up and spin-down Slater determinants in the trial wavefunction scales as N**3, where N is the number of spin-up or spin-down particles. | ||

Unusual features:- Implements several Quantum Monte Carlo algorithms including Diffusion Monte Carlo (DMC), standard Variational Monte Carlo (VMC), and several accelerated VMC methods.
- An access veneer is used to make the Monte Carlo and measurement functions independent of the wavefunction. This ensures that new wavefunctions may be added with minimal implementation and testing overhead.
- The data gathering functions use a message passing paradigm.
- A doubly linked list structure is used to store walkers, drawing natural parallels between the Diffusion Monte Carlo (DMC) algorithm and the storage method.
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Running time:System dependent. |

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