Monte Carlo Calculations
Quantum Monte Carlo calculations of energy gaps from first-principles
... ational Monte Carlo calculations were used during the optimization process, all the QMC optical gaps were cal- culated using diffusion Monte Carlo ...
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Density functional embedding for periodic and non-periodic diffusion Monte Carlo calculations
... (Received 25 April 2018; revised manuscript received 3 July 2018; published 23 August 2018) We present density functional embedding for diffusion Monte Carlo calculations (DMC). Using two test ...
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Inhomogeneous backflow transformations in quantum Monte Carlo calculations
... The cost of using BF wave functions can be substantial, but we have given evidence that the expense relative to that of using SJ wave functions increases smoothly with the num- ber of atoms in the system. Backflow ...
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Trail Needs pseudopotentials in quantum Monte Carlo calculations with plane wave/blip basis sets
... Our previous experience with plane-wave DFT calcula- tions for 3d transition metals suggests that choosing p to be local provides reasonable energies, but is very vulnera- ble to unstable convergence and/or apparent ...
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MONTE CARLO CALCULATIONS OF THE NUCLEAR TEMPERATURE COEFFICIENT IN FAST REACTORS EUR 309 e
... SUMMARY In this report ve describe a Monte Carlo program Por the calculation of the nuclear temperature coefficient for fast reactors» The special difficulties for this problem are the e[r] ...
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All electron quantum Monte Carlo calculations for the noble gas atoms He to Xe
... DMC calculations. Accurate all-electron calculations for at- oms may also be useful in constructing pseudopotentials which incorporate many-body ...DMC calculations for the noble gas atoms He, Ne, ...
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Quantum Monte Carlo Calculations on a Benchmark Molecule - Metal Surface Reaction: H2 + Cu(111)
... The calculations presented here thus clearly show the future potential, but also the present weaknesses of DMC for describing molecular reactions on transition metal ...rst-principle calculations and ...
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Binding energies of trions and biexcitons in two dimensional semiconductors from diffusion quantum Monte Carlo calculations
... Excitonic effects play a particularly important role in the optoelectronic behavior of two- dimensional (2D) semiconductors. To facilitate the interpretation of experimental photoabsorp- tion and photoluminescence ...
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Binding energies of excitonic complexes in type II quantum rings from diffusion quantum Monte Carlo calculations
... DMC calculations were performed with time steps in a 1 : 4 ratio and target configuration populations in a 4 : 1 ratio and the results were extrapolated linearly to zero time step and infinite ...DMC ...
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Monte Carlo calculations for reporting patient organ doses from interventional radiology
... extensive Monte Carlo simulations was established using a set of 23 anatomically realistic patient phantoms including adults, children at different ages, pregnant females at different gestational stages, ...
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Finite size errors in continuum quantum Monte Carlo calculations
... We analyze the problem of eliminating finite-size errors from quantum Monte Carlo 共 QMC 兲 energy data. We demonstrate that both 共 i 兲 adding a recently proposed 关 S. Chiesa et al., Phys. Rev. Lett. 97, ...
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Monte Carlo calculations for simulating electron scattering in gas phase
... used Monte Carlo simulations of inelastic electron scattering through a gas phase to test the accuracy of using the Poisson equation for determining scattering ...
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Quantum Monte Carlo calculations of the surface energy of an electron gas
... slab calculations is to be avoided: the cancellation of errors that works so well in DFT is less reliable in ...DFT calculations of the jel- lium surface energy and provide a template for future work on ...
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Quantum Monte Carlo calculations of energy gaps from first principles
... quantum Monte Carlo (QMC) methods for the calculation of energy gaps from first principles, and present a broad set of excited-state calculations carried out with the variational and fixed-node ...
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Fixed-node Monte Carlo calculations for the 1d Kondo lattice model
... Quantum Monte Carlo method for lattice fermions, developed by van Leeuwen and co-workers, is tested by applying it to the 1d Kondo lattice, an example of a one- dimensional model with a sign ...Fixed-Node ...
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The Pennsylvania State University. The Graduate School. College of Engineering MONTE CARLO TRANSPORT CALCULATIONS AND ANALYSIS
... of Monte Carlo calculations encourages the Monte Carlo practitioner to develop new techniques and/or take full advantage of existing techniques to increase the eciency by as much as ...
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Quantum Monte Carlo simulations of solids
... In quantum-chemical methods it is common to ex- press many-body wave functions as linear combinations of determinants. However, such expansions converge very slowly because of the difficulty in describing the cusps that ...
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Quasi Monte Carlo and multilevel Monte Carlo methods for computing posterior expectations in elliptic inverse problems
... of Monte Carlo (MC), quasi-Monte Carlo (QMC) [38, 37, 35, 26] and multilevel Monte Carlo (MLMC) [25, 30, 2, 47, 29, 20] ...
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Monte Carlo methods for TMD analyses
... of Monte Carlo physics and detector ...A Monte Carlo generator specif- ically for TMD FFs has been the focus of the work by Matevosyan and collaborators [3], which led to promising results in ...
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Monte Carlo for spin crossover compounds
... Monte Carlo simulations for 1D- and 2D spin crossover compounds using the atom phonon1. coupling model.[r] ...
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