18 results with keyword: 'large scale quantum monte carlo electronic structure calculations'
An efficient grid implementation of a massively parallel quantum Monte Carlo code has been presented. The strategy employed has been presented
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Experimentally, generalization gradients obtained with test stimuli that are a rear- rangement of the training ones (as explained in ‘Testing the Model’ above) give very
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Monte Carlo methods have been applied to graphene, using either a “quasi-relativistic” low-energy theory of Dirac fermions valid near the Dirac K points for monolayer [35–40]
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• Very sound knowledge of a second source language among the EU’s official languages..
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The five principles associated with cooperative learning (Johnson and Johnson 1998) enables an explicit focus to be identified – the group’s common goal; but include processes
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Table 2: Ground-state energy and electronic properties of lithium hydride. b Reptation quantum Monte Carlo, Reference 57. c Diffusion quantum Monte Carlo, Reference 62. The value for
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关 45 兴 showed that the configuration space of a single-determinant of HF orbitals for the 3 P ground state carbon atom is divided into four nodal pockets, 4 but more accurate
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Table 11.2 DMC total energies of the ground and excited state calculations using the Γ point as the twist vector. This choice of twist accommodates both the CBM and VBM in
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Lysistrata expounds the common wisdom that any woman left past her prime is unlikely to marry, which limits her ability to maintain the oikos through not having legitimate
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Because of the finite size of the simulation cell, the calculated KE and exchange energy do not converge to their exact infinite-system limits as the number of twists increases: The
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We find that when a previously exclusive firm, obtains a loan from another bank, the firm’s initial bank decreases its internal limit to the firm and it decreases it more the larger
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In particular, we find that when a previously exclusive firm, obtains a loan from another bank, the firm’s initial bank decreases its internal limit to the firm and it
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for domestic bespoke regimes, cited in European Commission, Crowdfunding in the EU Capital Markets Union, supra note 2, at 19.. initial capital requirement of EUR125,000. Member
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The applications above show that the use of multiple- projector ONCVPSP can greatly reduce the planewave basis size in pw-AFQMC many-body calculations, while maintaining or
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Pipeline company and state university in town clerk to landowner with pipeline easement entitled to survey division of this time to prevent the way agents.. The grant
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To investigate the sensitivity of the QMC excita- tion energies to the choice of single-particle states, the excited-state calculations were repeated with three choices for the
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Here we compare the nodal surfaces of HF (no pairing), MPF Pfaffian (STU pairing) and a high accuracy CI wave function with more than 3000 determinants, which gives essentially
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