Related papers: Optimizing Conical Intersections Without Explicit …
In one spatial dimension, quantum systems with an attractive three-body contact interaction exhibit a scale anomaly. In this work, we examine the few-body sector for up to six particles. We study those systems with a self-consistent,…
This work is concerned with the micro-architecture of multi-layer material that globally exhibits desired mechanical properties, for instance a negative apparent Poisson ratio. We use inverse homogenization, the level set method, and the…
We present a detailed analysis of the bounds on the integration step in Discrete Element Method (DEM) for simulating collisions and shearing of granular assemblies. We show that, in the numerical scheme, the upper limit for the integration…
We present the Cell-based Maximum Entropy (CME) approximants in E3 space by constructing the smooth approximation distance function to polyhedral surfaces. CME is a meshfree approximation method combining the properties of the Maximum…
Cross-entropy method model predictive control (CEM--MPC) is a powerful gradient-free technique for nonlinear optimal control, but its performance is often limited by the reliance on random sampling. This conventional approach can lead to…
In intensity-modulated radiation therapy, optimal intensity distributions of incoming beams are decomposed into linear combinations of leaf openings of a multileaf collimator (segments). In order to avoid inefficient dose delivery, the…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
We have identified the effect of the Wigner-Seitz cell geometry in the strong segregation limit of diblock copolymer melts with strong composition asymmetry. A variational problem is proposed describing the distortions of the chain paths…
Advancement of molecular devices will critically depend on the approach to establish electrical connections to the functional molecule(s). We produced a molecular device strategy which is based on chemically attaching of molecules between…
Electromagnetic metasurface design based on far-field constraints without the complete knowledge of the fields on both sides of the metasurface is typically a time consuming and iterative process, which relies heavily on heuristics and ad…
We apply the Lagrange-mesh method to discretize continuum states of weakly bound nuclei for continuum-discretized coupled-channel (CDCC) calculations of three-body breakup reactions. This discretization method is compared with the bin…
We calculate potential curves for transition metal dimers using Monte Carlo configuration interaction (MCCI). These results, and their associated spectroscopic values, are compared with experimental and computational studies. The…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
Lattice systems are effective for modeling heterogeneous materials, but their computational cost is often prohibitive. The QuasiContinuum (QC) method reduces this cost by interpolating the lattice response over a coarse finite-element mesh,…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
This paper discusses several techniques which may be used for applying the coupling method to solutions of stochastic differential equations (SDEs). They all work in dimension $d\ge 1$, although, in $d=1$ the most natural way is to use…
We consider pairwise interaction energies and we investigate their minimizers among lattices with prescribed minimal vectors (length and coordination number), i.e. the one corresponding to the crystal's bonds. In particular, we show the…
The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…
This paper presents a novel mass-conservative mixed multiscale method for solving flow equations in heterogeneous porous media. The media properties (the permeability) contain multiple scales and high contrast. The proposed method solves…