相关论文: Formulation and Analysis of Blended Atomistic to H…
In this paper, three multiscale methods for coupling of mesoscopic (compartment-based) and microscopic (molecular-based) stochastic reaction-diffusion simulations are investigated. Two of the three methods that will be discussed in detail…
The coupled cluster method (CCM) has previously been applied to study the ground- and excited-state properties of many different types of frustrated and unfrustrated quantum spin systems. A common feature in the application of the CCM is to…
A parallel numerical simulation algorithm is presented for fractional-order systems involving Caputo-type derivatives, based on the Adams-Bashforth-Moulton (ABM) predictor-corrector scheme. The parallel algorithm is implemented using…
We report on the first results for the second-order perturbation theory correction to the ground-state energy of a nuclear many-body system in a continuum quantum Monte Carlo calculation. Second-order (and higher) perturbative corrections…
We propose and use a novel, hybrid Monte Carlo algorithm that combines configurational bias particle swaps with parallel tempering. We use this new method to simulate a standard model of a glass forming binary mixture above and below the…
The field of additive manufacturing (AM) has advanced considerably over recent decades through the development of novel methods, materials, and systems. However, as the field approaches maturity, it is relevant to investigate the scaling…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
We present optimized implementations of the weak-coupling continuous-time Monte Carlo method defined for nonequilibrium problems on the Keldysh contour. We describe and compare two methods of preparing the system before beginning the…
A binary liquid near its consolute point exhibits critical fluctuations of the local composition; the diverging correlation length has always challenged simulations. The method of choice for the calculation of critical points in the phase…
Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cut-off point on a single order parameter (OP) to define nucleated or crystallized regions. Aside from…
We propose and analyze a goal-oriented a posteriori error estimator for the atomistic-continuum modeling error in the quasicontinuum method. Based on this error estimator, we develop an algorithm which adaptively determines the atomistic…
Bayesian Optimization is a useful tool for experiment design. Unfortunately, the classical, sequential setting of Bayesian Optimization does not translate well into laboratory experiments, for instance battery design, where measurements may…
A study for checking validity of the auxiliary field method (AFM) is made in quantum mechanical four-fermi models which act as a prototype of models for chiral symmetry breaking in Quantum Electrodynamics. It has been shown that AFM,…
The rapid growth of circuit complexity has rendered Model Order Reduction (MOR) a key enabler for the efficient simulation of large circuit models. MOR techniques based on moment-matching are well established due to their simplicity and…
Crystalline materials exhibit long-range elastic fields due to the presence of defects, leading to significant domain size effects in atomistic simulations. A rigorous far-field expansion of these long-range fields identifies low-rank…
This paper explores an iterative coupling approach to solve linear thermo-poroelasticity problems, with its application as a high-fidelity discretization utilizing finite elements during the training of projection-based reduced order…
The precise arrangement of microscopic objects is critical to the development of functional materials and ornately patterned surfaces. Here, we present an acoustics-based method for the rapid arrangement of microscopic particles into…
Recent developments of high-order CCM have been to extend existing formalism and codes to $s \ge \frac 12$ for both the ground and excited states, and independently to "generalised" expectation values for a wide range of one- and two-body…
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemistry methods can be reduced using real-space, momentum-space,…
Comparisons of higher-order predictions within the Standard Model of Particle Physics (SM) to data are central to high-energy collider experiments like the Large Hadron Collider (LHC). Processes with multiple kinematic scales, such as…