Related papers: FerroX : A GPU-accelerated, 3D Phase-Field Simulat…
We present GridFF, an efficient method for simulating molecules on rigid substrates, derived from techniques used in protein-ligand docking in biochemistry. By projecting molecule-substrate interactions onto precomputed spatial grids with…
In this paper, we present a microscopic model for heterogeneous ferroelectric and an order parameter for relaxor phase. We write a Landau theory based on this model and its application to ferroelectric PbFe$_{1/2}$Ta$_{1/2}$O$_3$ (PFT) and…
The Landau-Lifshitz equation describes the dynamics of magnetization in ferromagnetic materials. Due to the essential nonlinearity and nonconvex constraint, it is typically solved numerically. In this paper, we developed a finite volume…
We apply time-dependent Ginzburg Landau (TDGL) numerical simulations to study the finite frequency electrodynamics of superconductors subjected to intense rf magnetic field. Much recent TDGL work has focused on spatially uniform external…
We present a detailed benchmark comparing two state-of-the-art phase-field implementations for simulating alloy solidification under experimentally relevant conditions. The study investigates the directional solidification of Al-3wt%Cu…
Proximity ferroelectricity has recently been reported as a new design paradigm for inducing ferroelectricity, where a non-ferroelectric polar material becomes a ferroelectric by interfacing with a thin ferroelectric layer. Strongly polar…
Quantitative description of finite-temperature properties of displacive ferroelectrics, and in particular the critical behavior, is of fundamental importance to both theory and device design, going beyond the Landau-Ginzburg approach, which…
In this manuscript, we propose matrix- and tensor-oriented methods for the numerical solution of the multidimensional evolutionary space-fractional complex Ginzburg--Landau equation. After a suitable spatial semidiscretization, the…
This paper introduces an efficient and generic framework for finite-element simulations under an implicit time integration scheme. Being compatible with generic constitutive models, a fast matrix assembly method exploits the fact that…
Phase field simulations play a key role in the understanding of microstructure evolution in additive manufacturing. However, they have been found extremely computationally expensive. One of the reasons is the small time step requirement to…
We develop a GPU-accelerated hybrid quantum Monte Carlo (QMC) algorithm to solve the fundamental yet difficult problem of $U(1)$ gauge field coupled to fermions, which gives rise to a $U(1)$ Dirac spin liquid state under the description of…
Phase-field simulation (PFS) have revolutionized the understanding of domain structure and switching behavior in ferroelectric thin films and ceramics. Generally, PFS is based on solution of a (set) of Ginzburg-Landau equations for a…
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn-Sham density functional theory. In particular, we develop a batch variant of the…
We introduce a GPU-accelerated Monte Carlo framework for nonconvex, free-final-time trajectory optimization problems. This framework makes use of the prox-linear method, which belongs to the larger family of sequential convex programming…
We introduce a new approach for finite element simulations of the time-dependent Ginzburg-Landau equations (TDGL) in a general curved polygon, possibly with reentrant corners. Specifically, we reformulate the TDGL into an equivalent system…
In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…
The structure of 180-degree uncharged rotational domain wall in a multiaxial ferroelectric film is studied within the framework of analytical Landau-Ginzburg-Devonshire (LGD) approach. The Finite Element Modelling (FEM) is used to solve…
We propose an efficient algorithmic framework for time domain circuit simulation using exponential integrator. This work addresses several critical issues exposed by previous matrix exponential based circuit simulation research, and makes…
A stochastic model for the field-driven polarization reversal in rhombohedral ferroelectrics is developed, providing a description of their temporal electromechanical response. Application of the model to simultaneous measurements of…
High-speed chemically active flows present significant computational challenges due to their disparate space and time scales, where stiff chemistry often dominates simulation time. While modern supercomputing scientific codes achieve…