WebFeb 6, 2024 · The quantum solver backend layer implements a common interface over libraries, emulators, and simulators of quantum hardware. As OpenQEMIST includes only a portion of the functionalities incorporated in QEMIST, DMET is the only problem decomposition technique open sourced in our initial release. WebAug 24, 2016 · CheMPS2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows to extract the 2-, …
Density-Matrix Embbeding Theory (DMET) - GitHub Pages
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dmeet · GitHub
WebApr 5, 2024 · DMET provides an exact description of embedded fragments at a mean-field level and an approximate description at the correlated level, with the capability to describe systems broken into multiple fragments of arbitrary chemical nature and size, although ensuring a continuous potential energy surface (PES). WebMar 28, 2016 · Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. WebAug 24, 2016 · 1.1. Dependencies¶. CheMPS2 can be built with CMake and depends on. BLAS; LAPACK; HDF5 (Hierarchical Data Format Release 5)It is parallelized for shared memory architectures with the Open Multi-Processing API and for distributed memory architectures with the Message Passing Interface ().A hybrid combination of both … fried burrata