Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Diffusion Monte Carlo fixed-node approximation

Today, the most important QMC method for molecules is the diffusion quantum Monte Carlo method (DMC). It has been presented in the review articles mentioned above and in detail in the monograph by Hammond et al Here only an overview is given without mathematical rigor. A mathematical analysis of the DMC method, and in particular of its fixed-node approximation, has recently been published by Cances et al. ... [Pg.237]

Figure 1 A family tree of quantum chemistry DFT, density functional theory QMC, quantum Monte Carlo RRV, Rayleigh-Ritz variational theory X-a, X-alpha method KS, Kohn-Sham approach LDA, BP, B3LYP, density functional approximations VQMC, variational QMC DQMC, diffusion QMC FNQMC, fixed-node QMC PIQMC, path integral QMC EQMC, exact QMC HF, Hartree-Fock EC, explicitly correlated functions P, perturbational MP2, MP4, Maller-Plesset perturbational Cl, configuration interaction MRCI, multireference Cl FCI, full Cl CC, CCSD(T), coupled-cluster approaches. Other acronyms are defined in the text. Figure 1 A family tree of quantum chemistry DFT, density functional theory QMC, quantum Monte Carlo RRV, Rayleigh-Ritz variational theory X-a, X-alpha method KS, Kohn-Sham approach LDA, BP, B3LYP, density functional approximations VQMC, variational QMC DQMC, diffusion QMC FNQMC, fixed-node QMC PIQMC, path integral QMC EQMC, exact QMC HF, Hartree-Fock EC, explicitly correlated functions P, perturbational MP2, MP4, Maller-Plesset perturbational Cl, configuration interaction MRCI, multireference Cl FCI, full Cl CC, CCSD(T), coupled-cluster approaches. Other acronyms are defined in the text.

See other pages where Diffusion Monte Carlo fixed-node approximation is mentioned: [Pg.687]    [Pg.112]    [Pg.126]    [Pg.328]    [Pg.340]   
See also in sourсe #XX -- [ Pg.101 , Pg.102 , Pg.103 ]




SEARCH



Diffusion approximation

Fixed node approximation

Fixed-node diffusion Monte Carlo

Nodes

© 2024 chempedia.info