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A quantum computing simulation provides the opportunity to explore the behaviors of quantum circuits, study the properties of quantum gates, and develop quantum computing algorithms. Simulating quantum circuits requires geometric time and…
We present the first results of a quantum field approach to nuclear models obtained by lattice techniques. Renormalization effects for fermion mass and coupling constant in case of scalar and pseudoscalar interaction lagrangian densities…
Low-energy nuclear structure and reactions can be described in a systematically improvable way using the framework of chiral effective field theory. This requires solving the quantum mechanical many-body problem with regularized nuclear…
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…
The phase field fracture method is attracting significant interest. Phase field approaches have enabled predicting - on arbitrary geometries and dimensions - complex fracture phenomena such as crack branching, coalescence, deflection and…
The simulation of thermochemical nonequilibrium for the atomic and molecular energy level populations in plasma flows requires a comprehensive modeling of all the elementary collisional and radiative processes involved. Coupling detailed…
Light-matter interaction is exploited in spectroscopic techniques to access information about molecular, atomic or nuclear constituents of the sample of interest. While scattered light carries both amplitude and phase information of the…
Phase field methods have been widely used to study phase transitions and polarization switching in ferroelectric thin films. In this paper, we develop an efficient numerical scheme for the variational phase field model based on variational…
Accurate calculations of the nucleation rate $\Gamma$ for first order phase transitions are important for determining their observable consequences in particle physics and cosmology. Perturbative calculations are often used, but they are…
We introduce a method for solving the "inverse" phase equilibria problem: How should the interactions among a collection of molecular species be designed in order to achieve a target phase diagram? Using techniques from convex optimization…
The dynamics of phase transformation due to homogeneous nucleation has long been analyzed using the classic Kolmogorov-Johnson-Mehl-Avrami (KJMA) theory. However, the dynamics of phase transformation due to heterogeneous nucleation has not…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
We present a phase-field model based on the Cahn-Hilliard equation to investigate the properties of phase separation in DNA nanostar systems. Leveraging a realistic free-energy functional derived from Wertheim theory, our model captures the…
We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calculations. The investigation into these models is driven by…
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…
Reconstructive phase transitions involving breaking and reconstruction of primary chemical bonds are ubiquitous and important for many technological applications. In contrast to displacive phase transitions, the dynamics of reconstructive…
We have developed an algorithm that constructs a model of a reconfigurable optical interferometer, independent of specific architectural constraints. The programming of unitary transformations on the interferometer's optical modes relies on…
The geometrical approach to phase transitions is illustrated by simulating the high-temperature representation of the Ising model on a square lattice.
We develop a layered quantum computer architecture, which is a systematic framework for tackling the individual challenges of developing a quantum computer while constructing a cohesive device design. We discuss many of the prominent…
In this work, we extend a phase-field approach for pressurized fractures to non-isothermal settings. Specifically, the pressure and the temperature are given quantities and the emphasis is on the correct modeling of the interface laws…