1,613 research outputs found
Variational quantum Monte Carlo calculations for solid surfaces
Quantum Monte Carlo methods have proven to predict atomic and bulk properties
of light and non-light elements with high accuracy. Here we report on the first
variational quantum Monte Carlo (VMC) calculations for solid surfaces. Taking
the boundary condition for the simulation from a finite layer geometry, the
Hamiltonian, including a nonlocal pseudopotential, is cast in a layer resolved
form and evaluated with a two-dimensional Ewald summation technique. The exact
cancellation of all Jellium contributions to the Hamiltonian is ensured. The
many-body trial wave function consists of a Slater determinant with
parameterized localized orbitals and a Jastrow factor with a common two-body
term plus a new confinement term representing further variational freedom to
take into account the existence of the surface. We present results for the
ideal (110) surface of Galliumarsenide for different system sizes. With the
optimized trial wave function, we determine some properties related to a solid
surface to illustrate that VMC techniques provide standard results under full
inclusion of many-body effects at solid surfaces.Comment: 9 pages with 2 figures (eps) included, Latex 2.09, uses REVTEX style,
submitted to Phys. Rev.
Genetic risk for Huntington Disease and reproductive decision-making: A systematic review
Huntington Disease (HD) is an incurable autosomal dominant single gene neurodegenerative disorder. Typical onset is between 30 and 40 years and characterised by motor difficulties, cognitive impairment, and behavioural and personality changes. The availability of reproductive testing means that affected and at-risk individuals can make reproductive decisions with genetic risk in mind. We aimed to summarise the literature on reproductive decision-making in the context of HD risk in terms of outcomes and the subjective experiences of at-risk individuals. Five databases were searched. Findings were synthesised using Framework analysis to identify common factors across results of quantitative and qualitative studies. Twenty five studies met inclusion criteria. Framework analysis identified the following key areas: ‘The relationship between reproductive intentions and HD genetic risk’, ‘Views on assistive options’, ‘Complexity and challenges in reproductive decision-making’, ‘Actual reproductive outcomes’, and ‘Other factors influencing reproductive decision-making’. Quality of included studies was mixed. Reproductive decision making in the context of HD risk was found to be a complex and emotionally challenging process. Further research is required into reproductive decision-making and outcomes among those not utilising assistive options, and in developing a model of reproductive decision-making in HD
Adaptive Sampling Approach to the Negative Sign Problem in the Auxiliary Field Quantum Monte Carlo Method
We propose a new sampling method to calculate the ground state of interacting
quantum systems. This method, which we call the adaptive sampling quantum monte
carlo (ASQMC) method utilises information from the high temperature density
matrix derived from the monte carlo steps. With the ASQMC method, the negative
sign ratio is greatly reduced and it becomes zero in the limit
goes to zero even without imposing any constraint such like the constraint path
(CP) condition. Comparisons with numerical results obtained by using other
methods are made and we find the ASQMC method gives accurate results over wide
regions of physical parameters values.Comment: 8 pages, 7 figure
Finite-Temperature Monte Carlo Calculations For Systems With Fermions
We present a quantum Monte Carlo method which allows calculations on
many-fermion systems at finite temperatures without any sign decay. This
enables simulations of the grand-canonical ensemble at large system sizes and
low temperatures. Both diagonal and off-diagonal expectations can be computed
straightforwardly. The sign decay is eliminated by a constraint on the fermion
determinant. The algorithm is approximate. Tests on the Hubbard model show that
accurate results on the energy and correlation functions can be obtained.Comment: 5 pages, RevTex; to appear in Phys. Rev. Let
Correlation effects in a quantum dot at high magnetic fields
We investigate the effects of electron correlations on the ground state
energy and the chemical potential of a droplet confined by a parabolic
potential at high magnetic fields. We demonstrate the importance of
correlations in estimating the transition field at which the first edge
reconstruction of the maximum density droplet occurs in the spin polarized
regime.Comment: 11 pages (revtex) 3 postscript figures are included at the end of the
tex file. To appear in Phys. Rev.
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