Related papers: Heterogeneous multiscale Monte Carlo simulations f…
Objective: To develop and validate an independent Monet Carlo dose calculation engine to support for software verification of treatment planning systems and quality assurance workflow. Method: GATE Monte Carlo toolkit was employed to…
The combination of nanodiamonds with plasmonic metal particles is being explored for synergic effects that can enhance biosensing and antibacterial treatments, energy harvesting, photocatalysis, and quantum centres. Here we systematically…
Lattice gauge theories (LGTs) provide a powerful framework for studying non-perturbative phenomena in gauge theories. However, conventional approaches such as Monte Carlo (MC) simulations in imaginary time are limited, as they do not allow…
An estimate of environmental background hit rate on triple-GEM chambers is performed using Monte Carlo (MC) simulation and compared to data taken by test chambers installed in the CMS experiment (GE1/1) during Run-2 at the Large Hadron…
We present a detailed method to simulating sensor distortions using a photon and electron Monte Carlo method. We use three dimensional electrostatic simulations to parameterize the perturbed electric field profile for non-ideal sensor…
The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum- atomistic- and mesoscales. The methods accessing these scales not only have to be effective but also well…
Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in fermionic systems the projection needs to be carried out while imposing anti-symmetric constraints,…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
Purpose: Monte Carlo methods are considered the gold standard for dosimetric computations in radiotherapy. Their execution time is however still an obstacle to the routine use of Monte Carlo packages in a clinical setting. To address this…
Computational determination of the equilibrium state of heterogeneous phospholipid mem-branes is a significant challenge. We wish to explore the rich phase diagram of these multi-component systems. However, the diffusion and mixing times in…
We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing…
The multi-layer multi-configuration time-dependent Hartree method (ML-MCTDH) is a highly efficient scheme for studying the dynamics of high-dimensional quantum systems. Its use is greatly facilitated if the Hamiltonian of the system…
Molecular dynamics simulations are an invaluable tool in numerous scientific fields. However, the ubiquitous classical force fields cannot describe reactive systems, and quantum molecular dynamics are too computationally demanding to treat…
Background: Nanoparticles can accumulate in solid tumors, serving as diagnostic or therapeutic agents for cancer. Clinical translation is challenging due to low accumulation in tumors and heterogeneity between tumor types and individuals.…
Realization of the anomalous refraction effects predicted by Huygens' metasurfaces (HMS) have required tedious and time-consuming trial-and-error numerical full-wave computations. It is shown herein that these requirements can be alleviated…
Stochastic modeling has become a popular approach to quantify uncertainty in flows through heterogeneous porous media. The uncertainty in heterogeneous structure properties is often parameterized by a high-dimensional random variable. This…
In this paper, we derive a variance-driven Local-Effect-Model ($\sigma$-LEM) to predict radiosensitization due to gold nanoparticles (AuNP). Assuming that the number of Au photo-ionisations scales strictly with particle volume…
Understanding the equation of state (EOS) of pure neutron matter is necessary for interpreting multimessenger observations of neutron stars. Reliable data analyses of these observations require well-quantified uncertainties for the EOS…
We present a quantum Monte Carlo study of the solvation and spectroscopic properties of the Mg doped helium clusters MgHe$_n$ with $n=2-50$. Three high level (MP4, CCSD(T) and CCSDT) MgHe interaction potentials have been used to study the…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…