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18 results with keyword: 'large scale quantum monte carlo electronic structure calculations'

Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid

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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2021
Artificial neural networks as models of stimulus control

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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2020
Quantum Monte Carlo Calculations for Carbon Nanotubes

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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2021
Translating for a Multilingual European Union: Putting Multilingualism into Context Dr Angeliki PETRITS Language Officer European Commission, UK

• Very sound knowledge of a second source language among the EU’s official languages..

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2021
Nursing and physiotherapy students' perceptions of participating in Practice Based Peer Learning as a vehicle for developing interprofessional understanding

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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2020
Theory and Application of a Pure-sampling Quantum Monte Carlo Algorithm

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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2021
Inhomogeneous backflow transformations in quantum Monte Carlo calculations

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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2020
Towards Heavy Element Materials with Electronic Structure Quantum Monte Carlo Methods.

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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2020
To Protest or Obey: The Hearth and the Scepter: Women Against the State

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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2020
Finite size errors in continuum quantum Monte Carlo calculations

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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2020
On the non-exclusivity of loan contracts: An empirical investigation.

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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2021
On the Non-Exclusivity of Loan Contracts: An Empirical Investigation

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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2021
Cross-Border Crowdfunding – Towards a Single Crowdfunding Market for Europe

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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2021
Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials

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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2021
Landowner With Pipeline Easement Entitled To Survey

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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2021
Quantum Monte Carlo calculations of energy gaps from first-principles

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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Generalized Pairing Wave Functions and Nodal Properties for Electronic Structure Quantum Monte Carlo

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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2020
U.S. GAAP & IFRS: Today and Tomorrow Sept , New York. Payout Annuities Under GAAP

Rate Rate Earned Rate 7.00% - Constant Yield (5.96) = Profit Margin 1.04% 23 Practical Issues Practical Issues 24.. Practical Issues

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2021

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