QMCPACK, is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater computational expense. QMCPACK is written in C++ and designed with the modularity afforded by object-oriented programming. It makes extensive use of template metaprogramming to achieve high computational efficiency. Due to the modular architecture, the addition of new wavefunctions, algorithms, and observables is relatively straightforward. For parallelization QMCPACK utilizes a fully hybrid (OpenMP,CUDA)/MPI approach to optimize memory usage and to take advantage of the growing number of cores per SMP node or GPUs. High parallel and computational efficiencies are achievable on the largest supercomputers. Finally, QMCPACK utilizes standard file formats for input and output in XML and HDF5 to facilitate data exchange.
Keywords for this software
References in zbMATH (referenced in 2 articles )
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- Ahuja, Kapil; Clark, Bryan K.; De Sturler, Eric; Ceperley, David M.; Kim, Jeongnim: Improved scaling for quantum Monte Carlo on insulators (2011)
- Wagner, Lucas K.; Bajdich, Michal; Mitas, Lubos: QWalk: A quantum Monte Carlo program for electronic structure (2008)