QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids.

QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program's capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.

Influence of phase connectivity on the relationship among capillary pressure, fluid saturation, and interfacial area in two-fluid-phase porous medium systems.

Multiphase flows in porous medium systems are typically modeled at the macroscale by applying the principles of continuum mechanics to develop models that describe the behavior of averaged quantities, such as fluid pressure and saturation. These models require closure relations to produce solvable forms. One of these required closure relations is an expression relating the capillary pressure to fluid saturation and, in some cases, other topological invariants such as interfacial area and the Euler characteristic (or average Gaussian curvature). The forms that are used in traditional models, which typically consider only the relationship between capillary pressure and saturation, are hysteretic. An unresolved question is whether the inclusion of additional morphological and topological measures can lead to a nonhysteretic closure relation. Relying on the lattice Boltzmann (LB) method, we develop an approach to investigate equilibrium states for a two-fluid-phase porous medium system, which includes disconnected nonwetting phase features. A set of simulations are performed within a random close pack of 1964 spheres to produce a total of 42 908 distinct equilibrium configurations. This information is evaluated using generalized additive models to quantitatively assess the degree to which functional relationships can explain the behavior of the equilibrium data. The variance of various model estimates is computed, and we conclude that, except for the limiting behavior close to a single fluid regime, capillary pressure can be expressed as a deterministic and nonhysteretic function of fluid saturation, interfacial area between the fluid phases, and the Euler characteristic. To our knowledge, this work is unique in the methods employed, the size of the data set, the resolution in space and time, the true equilibrium nature of the data, the parametrizations investigated, and the broad set of functions examined. The conclusion of essentially nonhysteretic behavior provides support for an evolving class of two-fluid-phase flow in porous medium systems models.

Beyond Darcy's law: The role of phase topology and ganglion dynamics for two-fluid flow.

In multiphase flow in porous media the consistent pore to Darcy scale description of two-fluid flow processes has been a long-standing challenge. Immiscible displacement processes occur at the scale of individual pores. However, the larger scale behavior is described by phenomenological relationships such as relative permeability, which typically uses only fluid saturation as a state variable. As a consequence pore scale properties such as contact angle cannot be directly related to Darcy scale flow parameters. Advanced imaging and computational technologies are closing the gap between the pore and Darcy scale, supporting the development of new theory. We utilize fast x-ray microtomography to observe pore-scale two-fluid configurations during immiscible flow and initialize lattice Boltzmann simulations that demonstrate that the mobilization of disconnected nonwetting phase clusters can account for a significant fraction of the total flux. We show that fluid topology can undergo substantial changes during flow at constant saturation, which is one of the underlying causes of hysteretic behavior. Traditional assumptions about fluid configurations are therefore an oversimplification. Our results suggest that the role of fluid connectivity cannot be ignored for multiphase flow. On the Darcy scale, fluid topology and phase connectivity are accounted for by interfacial area and Euler characteristic as parameters that are missing from our current models.