Related papers: QM/MM methods for crystalline defects. Part 2: Con…
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) approaches for modeling mixed quantum-classical systems at…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
We formulate the blended force-based quasicontinuum (BQCF) method for multilattices and develop rigorous error estimates in terms of the approximation parameters: atomistic region, blending region and continuum finite element mesh.…
We present a variant of the recently developed quantum corrected model (QCM) for plasmonic nanoparticles [Nature Commun. 3, 825 (2012)] using non-local boundary conditions. The QCM accounts for electron tunneling in narrow gap regions of…
We formulate an atomistic-to-continuum coupling method based on blending atomistic and continuum forces. Our precise choice of blending mechanism is informed by theoretical predictions. We present a range of numerical experiments studying…
We present a formalism for cold and ultracold atom-diatom chemical reactions that combines a quantum close-coupling method at short-range with quantum defect theory at long-range. The method yields full state-to-state rovibrationally…
We study a force-based hybrid method that couples atomistic models with nonlinear Cauchy-Born elasticity models. We show that the proposed scheme converges quadratically to the solution of the atomistic model, as the ratio between lattice…
We recently proposed a method coupling quantum mechanics (QM) methods and molecular density functional theory (MDFT) to describe mixed quantum-classical systems [J. Chem. Phys. 161, 014113 (2024)]. This approach is particularly appropriate…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Quantum computing has demonstrated potential for solving complex optimization problems; however, its application to spatial regionalization remains underexplored. Spatial contiguity, a fundamental constraint requiring spatial entities to…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
Both discrete and continuum models have been widely used to study rapid granular flow, discrete model is accurate but computationally expensive, whereas continuum model is computationally efficient but its accuracy is doubtful in many…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have advanced the field of computational chemistry tremendously. However, they require the partitioning of a system into two different regions that are treated at different…