Related papers: Efficient Algorithm for Asymptotics-Based Configur…
The third-order response lies at the heart of simulating and interpreting nonlinear spectroscopies ranging from two dimensional infrared (2D-IR) to 2D electronic (2D-ES), and 2D sum frequency generation (2D-SFG). The extra time and…
Coherent Ising Machines (CIMs) have recently gained attention as a promising computing model for solving combinatorial optimization problems. In particular, the Chaotic Amplitude Control (CAC) algorithm has demonstrated high solution…
Non-congruent gas-liquid phase transition (NCPT) have been studied in modified Coulomb model of a binary ionic mixture C(+6) + O(+8) on a \textit{uniformly compressible} ideal electronic background /BIM($\sim$)/. The features of NCPT in…
Background: Ab initio many-body methods whose numerical cost scales polynomially with the number of particles have been developed over the past fifteen years to tackle closed-shell mid-mass nuclei. Open-shell nuclei have been further…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
Atomic layer deposition (ALD) is a key technique for the continued scaling of semiconductor devices, which increasingly relies on reproducible and scalable processes for interface manipulation of 3D structured surfaces on the atomic scale.…
Parallel implementation of numerical adaptive mesh refinement (AMR)strategies for solving 3D elastostatic contact mechanics problems is an essential step toward complex simulations that exceed current performance levels. This paper…
We present a novel optimised design for a source of cold atomic cadmium, compatible with continuous operation and potentially quantum degenerate gas production. The design is based on spatially segmenting the first and second-stages of…
We have performed large-scale configuration interaction (CI) calculations using CIV3for the lowest (in energy) 155 fine-structure levels of aluminum-like germanium ion. We have calculated the energy levels, lifetimes, oscillator strengths,…
In a wide range of practical problems, such as forming operations and impact tests, assuming that one of the contacting bodies is rigid is an excellent approximation to the physical phenomenon. In this work, the well-established dual mortar…
Surface integral equation (SIE) methods are of great interest for the efficient electromagnetic modeling of various devices, from integrated circuits to antenna arrays. Existing acceleration algorithms for SIEs, such as the adaptive…
Amorphous silicon (a-Si) is a widely studied non-crystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained by harnessing the power of…
We present a new scheme to efficiently establish entanglement between optical modes in a time-multiplexed coherent Ising machine (CIM) by means of nonlocal measurement and feedback. We numerically simulate and evaluate the generation of…
We present a new implicit asymptotic preserving time integration scheme for charged-particle orbit computation in arbitrary electromagnetic fields. The scheme is built on the Crank-Nicolson integrator and continues to recover full-orbit…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
Accurate and efficient theoretical descriptions of lanthanide systems based on ab initio electronic structure theory remain highly challenging due to the complex interplay of strong electronic correlation and significant relativistic…
An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
In this paper, we study phase transitions in a slender circular cylinder composed of a compressible hyperelastic material with a non-convex strain energy function. We aim to construct the asymptotic solutions based on an axisymmetrical…
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…