Related papers: Fully Polarizable Multiconfigurational Self-consis…
Fringing field has to be taken into account in the formulation of electrostatic parallel-plate actuators when the gap separating the electrodes is comparable to the geometrical dimensions of the moving plate. Even in this case, the existing…
Quantum Monte Carlo (QMC) is a stochastic method which has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation of excited-state energies. Here, we show that, within a…
Nonintegrable systems thermalize, leading to the emergence of fluctuating hydrodynamics. Typically, this hydrodynamics is diffusive. We use the effective field theory (EFT) of diffusion to compute higher-point functions of conserved…
Recently developed analytic methods in the framework of the Field Correlator Method are reviewed in this series of four lectures and results of calculations are compared to lattice data and experiment. Recent lattice data demonstrating the…
The accuracy and stability of implicit CFD codes are frequently impaired by the decoupling between variables, which can ultimately lead to numerical divergence. Coupled solvers, which solve all the governing equations simultaneously, have…
An implementation of the fast multiple method (FMM) is performed for magnetic systems with long-ranged dipolar interactions. Expansion in spherical harmonics of the original FMM is replaced by expansion of polynomials in Cartesian…
We propose a novel phase-field model for solute precipitation and dissolution in liquid solutions. Unlike in previous studies with similar scope, in our model the two non-linear coupled governing equations of the problem, which deliver the…
Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings as well as the inherently multiconfigurational character of excited states. As such, one needs a multi-state…
We revise the long studied problem of fluctuation conductivity (FC) in disordered two-dimensional superconductors placed in a perpendicular magnetic field by finally deriving the complete solution in the temperature-magnetic field phase…
We formulate and study computationally the low Mach number fluctuating hydrodynamic equations for electrolyte solutions. We are interested in studying transport in mixtures of charged species at the mesoscale, down to scales below the Debye…
We present a novel partitioned iterative formulation for modeling of fluid-structure interaction in two-phase flows. The variational formulation consists of a stable and robust integration of three blocks of differential equations, viz.,…
The coupling effects in multiphysics processes are often neglected in designing multiscale methods. The coupling may be described by a non-positive definite operator, which in turn brings significant challenges in multiscale simulations. In…
We propose using the wave function generated by the quantum selected configuration interaction (QSCI) method as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). In the QSCI framework, electronic…
We propose a field-theoretic framework for ideal hydrodynamics of charged relativistic fluids formulated in terms of a complex scalar field defined on a spacelike hypersurface comoving with the fluid. In the normal phase, the dynamics of…
We present a study of fixed and partial-node approximations in Slater determinant basis sets, using full configuration interaction quantum Monte Carlo (FCIQMC) to perform sampling. Walker annihilation in the FCIQMC method allows…
Purpose: This study aims to assess the robustness and accuracy of the face-centred finite volume (FCFV) method for the simulation of compressible laminar flows in different regimes, using numerical benchmarks. Design/methodology/approach:…
A lattice Boltzmann method for axisymmetric multiphase flows is presented and validated. The method is capable of accurately modeling flows with variable density. We develop the classic Shan-Chen multiphase model [ Phys. Rev. E 47 1815…
We present the fully general time-dependent multiconfiguration self-consistent-field method to describe the dynamics of a system consisting of arbitrary different kinds and numbers of interacting fermions and bosons. The total wave function…
We propose a method to calculate the charge dynamical structure factors for the ground states of correlated electron systems based on the variational Monte Carlo method. Our benchmarks for the one- and two-dimensional Hubbard models show…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…