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[PDF] Top 20 Finite size errors in continuum quantum Monte Carlo calculations

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Finite size errors in continuum quantum Monte Carlo calculations

Finite size errors in continuum quantum Monte Carlo calculations

... IX. SIZE DEPENDENCE OF BIASES IN DMC ENERGIES Figure 11 shows that the time-step bias in the DMC en- ergy per particle has nearly the same form over the range of system sizes typically encountered in DMC ... See full document

19

Quantum Monte Carlo calculations of the surface energy of an electron gas

Quantum Monte Carlo calculations of the surface energy of an electron gas

... in size of the fixed- node error in the energy per electron between bulk and slab systems; this is of the order of 1 mHa per electron and does not decrease as s increases 共as one would expect for a “sur- face” ... See full document

7

Trail Needs pseudopotentials in quantum Monte Carlo calculations with plane wave/blip basis sets

Trail Needs pseudopotentials in quantum Monte Carlo calculations with plane wave/blip basis sets

... the finite-basis error in the DFT total energy per atom pro- vides a better starting point for optimization of the corre- lated part of the trial wave function, and the reduction in the DFT energy with increasing ... See full document

11

Binding energies of excitonic complexes in type II quantum rings from diffusion quantum Monte Carlo calculations

Binding energies of excitonic complexes in type II quantum rings from diffusion quantum Monte Carlo calculations

... at finite range [30, ...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 ... See full document

6

Quantum Monte Carlo calculations of energy gaps from first principles

Quantum Monte Carlo calculations of energy gaps from first principles

... of finite-size effects in energy gaps themselves, or to explore fixed-node ...so finite-size errors in the excitonic gap behave the same as finite-size errors in ... See full document

24

Level Spectroscopy in Quantum Antiferromagnets Using Monte Carlo Simulations

Level Spectroscopy in Quantum Antiferromagnets Using Monte Carlo Simulations

... any finite system, A k is a sum of -functions and this can be replaced by a continuum starting at  = (k) for a large ...QMC calculations, the respective relations (13) or (14) can in principle be ... See full document

22

Size Effect in Grand-canonical Monte-Carlo Simulation  of Solutions of Electrolyte

Size Effect in Grand-canonical Monte-Carlo Simulation of Solutions of Electrolyte

... require quantum mechanical ...hybrid Quantum mechanics/Molecular mechanics or Coarse-grained/Molecular Mechanics simulation, or Adaptive resolution simulation have been proposed with limited success [3, 4, ... See full document

9

Monte Carlo simulation of macroeconomic risk with a continuum agents: the general case

Monte Carlo simulation of macroeconomic risk with a continuum agents: the general case

... a continuum of random variables that are conditionally independent given the macro ...via Monte Carlo simulation as well as event-wise measurable conditional ... See full document

29

Multilevel and quasi Monte Carlo methods for uncertainty quantification in particle travel times through random heterogeneous porous media

Multilevel and quasi Monte Carlo methods for uncertainty quantification in particle travel times through random heterogeneous porous media

... In this paper, we investigate three existing methods for outperforming MC, namely, multilevel Monte Carlo (MLMC) [3], quasi-Monte Carlo (QMC) [4] and multilevel quasi-Monte Carlo ... See full document

19

On the goodness of fit of generalized linear geostatistical models

On the goodness of fit of generalized linear geostatistical models

... We have introduced a generalization of Zhang’s coefficient of determination to quantify the proportion of explained variation in the outcome of interest by the covariates and/or the residual spatial random effects. This ... See full document

7

Evolving surface finite element methods for random advection diffusion equations

Evolving surface finite element methods for random advection diffusion equations

... surface finite element discretization of advection-diffusion equations with uncertain coefficients on evolving ...and Monte-Carlo samplings of its expectation in appropriate Bochner ... See full document

26

Binding energies of trions and biexcitons in two dimensional semiconductors from diffusion quantum Monte Carlo calculations

Binding energies of trions and biexcitons in two dimensional semiconductors from diffusion quantum Monte Carlo calculations

... initio calculations of con- tact interaction parameters could provide a promising avenue for improving the quantitative description of the measured photoemission ... See full document

5

The Sloan Digital Sky Survey Reverberation Mapping Project : accretion disk sizes from continuum lags

The Sloan Digital Sky Survey Reverberation Mapping Project : accretion disk sizes from continuum lags

... Figure 4. Continuum g- (blue) and i-band (red) light curves and errors for quasar RM 267 computed with JAVELIN. For clarity, black points indicate the averages of data taken within a single night, although ... See full document

16

Anisotropic quantum corrections for 3 D finite element Monte Carlo Simulations of nanoscale multigate transistors

Anisotropic quantum corrections for 3 D finite element Monte Carlo Simulations of nanoscale multigate transistors

... confinement, which will play a crucial role in carrier density distribution and carrier transport along the device channel [4]. In this paper, we report on anisotropic FE Schrödinger equation-based quantum ... See full document

8

Low sample size and regression: A Monte Carlo approach

Low sample size and regression: A Monte Carlo approach

... sample size increases over the ...sample size is increasing, the p-value starts to decrease drastically to 0, which could lead to statistical significant results which are not sensitive over the regression ... See full document

39

Quantum Monte Carlo: Faster, More Reliable, and More Accurate

Quantum Monte Carlo: Faster, More Reliable, and More Accurate

... 1. Pick an SCF wavefunction. This step will depend on your intuition and the process you want to model, but we discuss our experiences in this regard in Chapter 4. As we discuss there, we have found that extended MCSCF ... See full document

201

Applications of the Fixed-node Quantum Monte Carlo Method.

Applications of the Fixed-node Quantum Monte Carlo Method.

... In conclusion, we have carried out QMC study focused on calcu- lation of the vertical excitation energy of Zn-porphyrin. The DMC calculations were performed in the framework of the fixed-node approximation. The ... See full document

111

From Hypernuclei to Hypermatter: a Quantum Monte Carlo Study of Strangeness in Nuclear Structure and Nuclear Astrophysics

From Hypernuclei to Hypermatter: a Quantum Monte Carlo Study of Strangeness in Nuclear Structure and Nuclear Astrophysics

... Recent calculations of many hadron systems within an EFT treatment at NLO for the full SU (3) hadronic spectrum confirmed indeed that exchange terms are sub-leading ... See full document

168

A Quantum Monte Carlo Study of Atomic Fermi Gas.

A Quantum Monte Carlo Study of Atomic Fermi Gas.

... integral Monte Carlo, diffusion Monte Carlo and lattice ...analytical calculations such as the saddle point and variational approximations, mean-field theory with pairing, dimensional ... See full document

110

The quantum Monte Carlo method : application to problems in statistical physics

The quantum Monte Carlo method : application to problems in statistical physics

... diffusion Monte Carlo and GFMC results is generally ...the quantum Monte Carlo calculations give ground state energies which are approximately ... See full document

252

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