Related papers: Simulation of Phase Combinations in Shape Memory A…
Nonequilibrium statistical models of point vortex systems are constructed using an optimal closure method, and these models are employed to approximate the relaxation toward equilibrium of systems governed by the two-dimensional Euler…
Planning for legged-wheeled machines is typically done using trajectory optimization because of many degrees of freedom, thus rendering legged-wheeled planners prone to falling prey to bad local minima. We present a combined sampling and…
The observation of extensive fractional quantum Hall states in graphene brings out the possibility of more accurate quantitative comparisons between theory and experiment than previously possible, because of the negligibility of finite…
We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The…
We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent…
State estimation for hybrid systems that undergo intermittent contact with their environments, such as extraplanetary robots and satellites undergoing docking operations, is difficult due to the discrete uncertainty propagation during…
The exact quantum dynamics of lattice models can be computationally intensive, especially when aiming for large system sizes and extended simulation times necessary to converge transport coefficients. By leveraging finite memory times to…
We further develop a recently introduced phase-field model of rapid alloy solidification [Ji et al., PRL 2023]. This model utilizes enhanced solute diffusivity within the spatially diffuse interface region to quantitatively capture solute…
The shape memory behavior of a NiTi nanoparticle is analyzed by molecular dynamics simulations. After a detailed description of the equilibrium structures of the used model potential, the multi variant martensitic ground state, which…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…
We investigate the sign problem in field theories by using the path optimization method with use of the neural network. For theories with the sign problem, integral in the complexified variable space is a promising approach to obtain a…
Quantum phase estimation combined with Hamiltonian simulation is the most promising algorithmic framework to computing ground state energies on quantum computers. Its main computational overhead derives from the Hamiltonian simulation…
Computational determination of the equilibrium state of heterogeneous phospholipid mem-branes is a significant challenge. We wish to explore the rich phase diagram of these multi-component systems. However, the diffusion and mixing times in…
The classical phase-field modeling approaches for multiphase problems represent each phase using a regularized characteristic function, which necessarily introduces a simplex constraint for the phase-field variables. Additionally, the…
This study provides an abstract framework to analyze mixed formulations in viscoelasticity, in the classic saddle point form. Standard hypothesis for mixed methods are adapted to the Volterra type equations in order to obtain stability of…
Stochastic simulation methods can be applied successfully to model exact spatio-temporally resolved reaction-diffusion systems. However, in many cases, these methods can quickly become extremely computationally intensive with increasing…
We present a lattice model for polymer solutions, explicitly incorporating interactions with a bath of solvent and cosolvent molecules. By exploiting the well-known analogy between polymer systems and the $O(n)$-vector spin model in the…
We study a simplified two-dimensional model for a cubic-to-orthorhombic phase transition occuring in certain shape-memory-alloys. In the low temperature regime the linear theory of elasticity predicts various possible patterns of martensite…
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically correspond to saddle points on the electronic energy…
The Metropolis process (MP) and Simulated Annealing (SA) are stochastic local search heuristics that are often used in solving combinatorial optimization problems. Despite significant interest, there are very few theoretical results…