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Dynamic Monte Carlo method

About: Dynamic Monte Carlo method is a research topic. Over the lifetime, 13294 publications have been published within this topic receiving 371256 citations.


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TL;DR: Hadjiconstantinou et al. as mentioned in this paper found that the time step truncation error in direct simulation Monte Carlo calculations is O(Δt2) for a variety of simple flows, both transient and steady state.
Abstract: The time step truncation error in direct simulation Monte Carlo calculations is found to be O(Δt2) for a variety of simple flows, both transient and steady state. The measured errors in the transport coefficients (viscosity, thermal conductivity, and self-diffusion) are in good agreement with predictions from Green-Kubo analysis [N. Hadjiconstantinou, Phys. Fluids 12, 2634 (2000)].

136 citations

Journal ArticleDOI
TL;DR: In this paper, fixed node diffusion Monte Carlo (FN-DMC) atomization energies are calculated for a benchmark set of 55 molecules using single determinant trial wave functions, comparison with experiment yields an average absolute deviation of 2.9 kcal/mol.
Abstract: Fixed node diffusion Monte Carlo (FN-DMC) atomization energies are calculated for a benchmark set of 55 molecules. Using single determinant trial wave functions, comparison with experiment yields an average absolute deviation of 2.9 kcal/mol, placing this simplest form of FN-DMC roughly at the same level of accuracy as the CCSD(T)/aug-cc-pVQZ method. However, unlike perturbative wave function expansion approaches, FN-DMC is applicable to systems containing thousands of valence electrons. For the P2 molecule, a number of possible sources of error are explored in detail. Results show that the main error is due to the fixed-node approximation and that this can be improved significantly with multireference trial wave functions.

136 citations

Journal ArticleDOI
TL;DR: In this paper, a Monte Carlo sampling based on collective atomic moves (wave moves) was introduced to access the long-wavelength limit for finite-size systems (up to 40 000 atoms) and they found a power-law behavior G(q)α q(-2+eta) with the same exponent eta approximate to 0.85 for both potentials.
Abstract: Structure and thermodynamics of crystalline membranes are characterized by the long-wavelength behavior of the normal-normal correlation function G(q). We calculate G(q) by Monte Carlo and molecular dynamics simulations for a quasiharmonic model potential and for a realistic potential for graphene. To access the long-wavelength limit for finite-size systems (up to 40 000 atoms) we introduce a Monte Carlo sampling based on collective atomic moves (wave moves). We find a power-law behavior G(q)alpha q(-2+eta) with the same exponent eta approximate to 0.85 for both potentials. This finding supports, from the microscopic side, the adequacy of the scaling theory of membranes in the continuum medium approach, even for an extremely rigid material such as graphene.

136 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
202311
202233
20201
20198
201852
2017306