[PDF] Top 20 Diffusion Monte Carlo Study of Atomic Systems from Li to Ne
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Diffusion Monte Carlo Study of Atomic Systems from Li to Ne
... energy and the lowest unoccupied orbital energy can respectively be interpreted as IE and EA, if correlation and orbital relaxation are both neglected. The Koopmans’ interpretation generally gives a good evaluation of IE ... See full document
5
Sampling the Configuration Space of Finite Atomic Systems: How Ergodic Is Molecular Dynamics?
... taken from a properly made Monte Carlo simulation within the same statistical ensemble, we have significantly improved the ergodic properties of MD ...pure Monte Carlo method in the ... See full document
8
Diffusion quantum Monte Carlo study of excitonic complexes in two dimensional transition metal dichalcogenides
... The second possibility is that the Mott-Wannier model is in principle correct, but the band effective masses and in-plane susceptibilities used in the model are incorrect. These are taken from ab initio ... See full document
27
Monte Carlo simulations of amphiphilic systems
... Unlike the previous groups, Smit et al. chose to carry out MD simulations of both binary water-surfactants and ternary oil-water-surfactants [96] mixtures. In their first models, surfactants were modelled as a linear ... See full document
227
A Quantum Monte Carlo Study of Atomic Fermi Gas.
... 6 Li and 40 K by investigating the expansion rate of atomic cloud and the sound propagating in it, and numerically by path integral Monte Carlo, diffusion Monte Carlo and ... See full document
110
Diffusion quantum Monte Carlo study of three dimensional Wigner crystals
... The results of HF theory and Hartree theory are very simi- lar because the exchange interaction between orbitals on dif- ferent sites is small. The orbitals obtained within unrestricted HF theory 共 and Hartree theory 兲 ... See full document
10
A Study of the Errors of the Fixed-Node Approximation in Diffusion Monte Carlo.
... compare systems that are isoelectronic, show the same atomic structures and bonding patterns, exhibit the same ground states and symmetries, have similar valence correlation and total energies, and even ... See full document
170
A simple approach to study the performance of electron Monte Carlo algorithm in cancer treatment using medical Linear Accelerator
... obtained from multiple scattering theories ...advanced Monte Carlo based algorithm, electron Monte Carlo (eMC) is available in Eclipse TM treatment planning system (Varian Medical ... See full document
11
Modelling hyperfine interactions for nuclear g-factor measurements
... resulting from a simple hyperfine interaction can be measured ...multi-electron systems neighbouring each other have produced results that are di ffi cult to interpret [2], but imply that a few ... See full document
6
Ab initio modelling of two dimensional semiconductors
... direct Monte Carlo solution of the many-body Schr¨ odinger equa- ...here study systems of indistin- guishable fermions (hence require the fixed-node approximation), and, where nec- essary, ... See full document
241
Stabilising the tetrahedral defect configuration in nematic shells
... distance from the outer surface and these pairs give rise to three peaks in the angular probability ...deviation from the single peak at the tetrahedral ... See full document
25
Online sequential Monte Carlo smoother for partially observed diffusion processes
... observed diffusion processes. This method relies on a new sequential Monte Carlo method which allows to compute such approximations online, ...of Monte Carlo ...data from two ... See full document
14
A measurement of the triple gauge boson couplings and W boson polarisation in W-pair production at LEP2
... extracted from the data will not represent the true SDM ...deviation from the true SDM ...extracted from a sample of fully detector simulated Monte Carlo events containing all possible ... See full document
263
Quasi Monte Carlo and multilevel Monte Carlo methods for computing posterior expectations in elliptic inverse problems
... and one random shift. The generating vector for the rule used is available from Frances Kuo’s web- site (http://web.maths.unsw.edu.au/ ∼ fkuo/) as ”lattice-39102-1024-1048576.3600”. We point out here that this ... See full document
27
Progress of Monte Carlo methods in nuclear physics using EFT-based NN interaction and in hypernuclear systems.
... eigenvalue of the nucleon–hyperon pair. This term is added to explicitly include parity violation. Althogh there is a clear experimental evidence for this effect, it has not well quantitatively fixed yet. The source of ... See full document
175
Ultra-fast Carrier Transport Simulation on the Grid. Quasi-Random Approach
... 2. Background (Brief description of SALUTE). The first version of SALUTE was designed at IPP- BAS in 2005 as a set of Monte Carlo algorithms for simulation of ultra-fast carrier transport in semiconductors ... See full document
11
Modeling and Simulation of Primary Damage and Structure Evolution in Ceramics and Metals
... lattice Monte Carlo (KLMC) model has been developed to investigate the long-time scale simulations associated the recovery and clustering of defects during annealing of a single 10 keV cascade in cubic ... See full document
27
Parallel Quasirandom Applications on Heterogeneous Grid
... The main algorithm for generating scrambled Sobol sequence is described in [1]. Here we study the quality and the applicability of the generated sequence in grid environment. The algorithm allows consecutive terms ... See full document
8
Monte Carlo Simulations of Diffusion Weighted MRI in Myocardium: Validation and Sensitivity Analysis
... particle diffusion results could be directly read by the MRI signal generation software without writing and reading them from the hard drive would also represent a significant reduction in computational ... See full document
10
On calculating the probability of a set of orthologous sequences
... We collect LogPrs from 1000 Monte Carlo simulations. The distribution of these LogPrs are plotted in Figures 3, 4, 5 and 6. A Kolmogorov–Smirnov normality test gives p-value (0.15) for all LogPr ... See full document
12
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