Related papers: Accurate force-field methodology capturing atomic …
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield…
The favored phase field method (PFM) has encountered challenges in the finite strain fracture modeling of nearly or truly incompressible hyperelastic materials. We identified that the underlying cause lies in the innate contradiction…
We develop a twist-angle transferable continuum model for twisted transition metal dichalcogenide (tTMD) homobilayers, using tMoTe2 and tWSe2 as examples. All model parameters are extracted from density functional theory (DFT) calculations…
We report a comparative study of rigid layer Raman-active modes in $N$-layer transition metal dichalcogenides. Trigonal prismatic (2Hc, such as MoSe$_2$, MoTe$_2$, WS$_2$, WSe$_2$) and distorted octahedral (1T', such as ReS$_2$ and…
Lattice relaxation profoundly reshapes electronic structures in twisted materials. Prevailing treatments, however, typically rely on large-scale density functional theory (DFT), which is computationally costly and mechanistically opaque.…
We explore the flatness of conduction and valence bands of interlayer excitons in MoS$_2$/WSe$_2$ van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model…
We present a systematic theoretical study on the structural and electronic properties of twisted trilayer transition metal dichalcogenide (TMD) WSe$_2$, where two independent moir\'e patterns form between adjacent layers. Using a continuum…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
We present a density functional theory parametrized hybrid k$\cdot$p tight binding model for electronic properties of atomically thin films of transition-metal dichalcogenides, 2H-$MX_2$ ($M$=Mo, W; $X$=S, Se). We use this model to analyze…
In this work, we couple a high-accuracy phase-field fracture reconstruction approach iteratively to fluid-structure interaction. The key motivation is to utilize phase-field modelling to compute the fracture path. A mesh reconstruction…
Due to its computational robustness and versatility, the phase field fracture model has become the preferred tool for predicting a wide range of cracking phenomena. However, in its conventional form, its intrinsic tension-compression…
Quite recently I have proposed a nonperturbative dynamical effective field model (DEFM) to quantitatively describe the dynamics of interacting ferrofluids. Its predictions compare very well with the results from simulations. In this paper I…
The accuracy of atomistic simulations depends on the precision of force fields. Traditional numerical methods often struggle to optimize the empirical force field parameters for reproducing target properties. Recent approaches rely on…
Moir\'e superlattices formed in two-dimensional semiconductor heterobilayers provide a new realization of Hubbard model physics in which the number of electrons per effective atom can be tuned at will. We report on an exact diagonalization…
This paper presents a combined numerical-theoretical study of the macroscopic behavior and local field distributions in a special class of two-dimensional periodic composites with viscoplastic phases. The emphasis is on strongly nonlinear…
The formation of interfacial moir\'e patterns from angular and/or lattice mismatch has become a powerful approach to engineer a range of quantum phenomena in van der Waals heterostructures. For long-lived and valley-polarized interlayer…
We implement an adaptive mesh algorithm for calculating the space and time dependence of the atomic density field during materials processing. Our numerical approach uses the systematic renormalization-group formulation of the phase field…
We have parameterized a reactive force field (ReaxFF) for lithium aluminum silicates using density functional theory (DFT) calculations of structural properties of a number of bulk phase oxides, silicates, and aluminates, as well as of…
The phase-field fracture free-energy functional is non-convex with respect to the displacement and the phase field. This results in a poor performance of the conventional monolithic solvers like the Newton-Raphson method. In order to…
We examine the nanoscale behavior of an equilibrium three-phase contact line in the presence of long-ranged intermolecular forces by employing a statistical mechanics of fluids approach, namely density functional theory (DFT) together with…