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Qmcpack
Jul 20, 2023
Many-body ab initio Quantum Monte Carlo code for quantum chemistry
QMCPACK is an open-source, high-performance electronic structure code that implements numerous Quantum Monte Carlo algorithms. Its main applications are electronic structure calculations of molecular, periodic 2D and periodic 3D 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. Distinct from many other correlated many-body methods, QMC methods are readily applicable to both bulk periodic and isolated molecular systems.
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