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Full-Text Articles in Physics
Quest: Quantum Electron Simulation Toolbox, C.-R. Lee, S. Chiesa, C. Varney, Ehsan Khatami, Z. Bai, E. D'Azevedo, M. Jarrell, Th. Maier, S. Savrasov, R. Scalettar, K. Tomko
Quest: Quantum Electron Simulation Toolbox, C.-R. Lee, S. Chiesa, C. Varney, Ehsan Khatami, Z. Bai, E. D'Azevedo, M. Jarrell, Th. Maier, S. Savrasov, R. Scalettar, K. Tomko
Faculty Publications
QUEST is a part of the SciDAC project on next generation multi-scale quantum simulation software for strongly correlated materials. It is a Fortran 90/95 package that implements the determinant quantum Monte Carlo (DQMC) method for simulation of magnetic, superconducting, and metal-insulator transitions in model Hamiltonians. In this paper, we show how QUEST is capable of treating lattices of unprecedentedly large sizes and how this can be fruitful in the study of the physics of trapped fermionic system, in the development of more efficient solvers for Dynamical Mean Field Theory (DMFT) and as a tool to test and, in the future, …
Cluster Solver For Dynamical Mean-Field Theory With Linear Scaling In Inverse Temperature, Ehsan Khatami, C. Lee, Z. Bai, R. Scalettar, M. Jarrell
Cluster Solver For Dynamical Mean-Field Theory With Linear Scaling In Inverse Temperature, Ehsan Khatami, C. Lee, Z. Bai, R. Scalettar, M. Jarrell
Faculty Publications
Dynamical mean-field theory and its cluster extensions provide a very useful approach for examining phase transitions in model Hamiltonians and, in combination with electronic structure theory, constitute powerful methods to treat strongly correlated materials. The key advantage to the technique is that, unlike competing real-space methods, the sign problem is well controlled in the Hirsch-Fye (HF) quantum Monte Carlo used as an exact cluster solver. However, an important computational bottleneck remains; the HF method scales as the cube of the inverse temperature, β. This often makes simulations at low temperatures extremely challenging. We present here a method based on determinant …
Quantum Criticality Due To Incipient Phase Separation In The Two-Dimensional Hubbard Model, Ehsan Khatami, K. Mikelsons, D. Galanakis, A. Macridin, J. Moreno, R. Scalettar, M. Jarrell
Quantum Criticality Due To Incipient Phase Separation In The Two-Dimensional Hubbard Model, Ehsan Khatami, K. Mikelsons, D. Galanakis, A. Macridin, J. Moreno, R. Scalettar, M. Jarrell
Faculty Publications
We investigate the two-dimensional Hubbard model with next-nearest-neighbor hopping, t′, using the dynamical cluster approximation. We confirm the existence of a first-order phase-separation transition terminating at a second-order critical point at filling nc(t′) and temperature Tps(t′). We find that as t′ approaches zero, Tps(t′) vanishes and nc(t′) approaches the filling associated with the quantum critical point separating the Fermi liquid from the pseudogap phase. We propose that the quantum critical point under the superconducting dome is the zero-temperature limit of the line of second-order critical points.
A Hybrid Particle-Continuum Method For Hydrodynamics Of Complex Fluids, Alejandro Garcia, A. Donev, J. B. Bell, B. Alder
A Hybrid Particle-Continuum Method For Hydrodynamics Of Complex Fluids, Alejandro Garcia, A. Donev, J. B. Bell, B. Alder
Faculty Publications
A previously developed hybrid particle-continuum method [J. B. Bell, A. Garcia, and S. A. Williams, Multiscale Model. Simul., 6 (2008), pp. 1256–1280] is generalized to dense fluids and two- and three-dimensional flows. The scheme couples an explicit fluctuating compressible Navier–Stokes solver with the isotropic direct simulation Monte Carlo (DSMC) particle method [A. Donev, A. L. Garcia, and B. J. Alder, J. Stat. Mech. Theory Exp., 2009 (2009), article P11008]. To achieve bidirectional dynamic coupling between the particle (microscale) and continuum (macroscale) regions, the continuum solver provides state-based boundary conditions to the particle subdomain, while the particle solver provides flux-based boundary …
Computational Fluctuating Fluid Dynamics, Alejandro Garcia, J. B. Bell, S. Williams
Computational Fluctuating Fluid Dynamics, Alejandro Garcia, J. B. Bell, S. Williams
Faculty Publications
This paper describes the extension of a recently developed numerical solver for the Landau-Lifshitz Navier-Stokes (LLNS) equations to binary mixtures in three dimensions. The LLNS equations incorporate thermal fluctuations into macroscopic hydrodynamics by using white-noise fluxes. These stochastic PDEs are more complicated in three dimensions due to the tensorial form of the correlations for the stochastic fluxes and in mixtures due to couplings of energy and concentration fluxes (e.g., Soret effect). We present various numerical tests of systems in and out of equilibrium, including time-dependent systems, and demonstrate good agreement with theoretical results and molecular simulation
On The Accuracy Of Explicit Finite-Volume Schemes For Fluctuating Hydrodynamics, Aleksandar Donev, Eric Vanden-Eijnden, Alejandro Garcia, John B. Bell
On The Accuracy Of Explicit Finite-Volume Schemes For Fluctuating Hydrodynamics, Aleksandar Donev, Eric Vanden-Eijnden, Alejandro Garcia, John B. Bell
Faculty Publications
This paper describes the development and analysis of finite-volume methods for the Landau–Lifshitz Navier–Stokes (LLNS) equations and related stochastic partial differential equations in fluid dynamics. The LLNS equations incorporate thermal fluctuations into macroscopic hydrodynamics by the addition of white noise fluxes whose magnitudes are set by a fluctuation-dissipation relation. Originally derived for equilibrium fluctuations, the LLNS equations have also been shown to be accurate for nonequilibrium systems. Previous studies of numerical methods for the LLNS equations focused primarily on measuring variances and correlations computed at equilibrium and for selected nonequilibrium flows. In this paper, we introduce a more systematic approach …