Related papers: C-Pol: Point charge perturbation scheme for mappin…
Purpose: Magnetic polarizability tensors (MPTs) provide an economical characterisation of conducting magnetic metallic objects and their spectral signature can aid in the solution of metal detection inverse problems, such as scrap metal…
We revisited the electronic structure parameters used to interpret the hyperfine structure of neutral polonium. We used a computational scheme that treats relativistic and high-order electronic correlation effects within the coupled cluster…
We present the Photon-Plasma code, a modern high order charge conserving particle-in-cell code for simulating relativistic plasmas. The code is using a high order implicit field solver and a novel high order charge conserving interpolation…
The conductor-like polarization model (C-PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in chemical simulations. However, its application in quantum mechanical calculations of large-scale…
The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion,…
We develop a semi-analytical approach to calculate the polarizability tensors of an arbitrary individual scatterer. The approach is based on the calculation of induced electric and/or magnetic dipole moments on the scatterer. By taking the…
An approach has been devised and tested for preserving the molecular geometry and taking into account energetic considerations during Reverse Monte Carlo modeling. Instead of the commonly used fixed neighbour constraints, where molecules…
In this paper, we present a method to retrieve tensor polarizabilities of general bi-anisotropic particles from their far-field responses to plane-wave illuminations. The necessary number of probing excitations and the directions where the…
The net charge of solvated entities, ranging from polyelectrolytes and biomolecules to charged nanoparticles and membranes, depends on the local dissociation equilibrium of individual ionizable groups. Incorporation of this phenomenon,…
We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to…
The Canonical Polyadic decomposition (CPD) is a convenient and intuitive tool for tensor factorization; however, for higher-order tensors, it often exhibits high computational cost and permutation of tensor entries, these undesirable…
The characterisation of small low conducting inclusions in an otherwise uniform background from low-frequency electrical field measurements has important applications in medical imaging using electrical impedance tomography as well as in…
In a recent paper (J. Chem. Theory. Comput., 2017, 13, 180-190) we proposed the Truncated Conjugate Gradient (TCG) approach to compute the polarization energy and forces in polarizable molecular simulations. The method consists in…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
The aim of this paper is to investigate the unstable nature of pressure computation focusing on incompressible flow modeling through the projection-based particle methods. A new approach from the original viewpoint of the momentum…
We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
In this paper we describe a method to compute Generalized Polarization Tensors. These tensors are the coefficients appearing in the multipolar expansion of the steady state voltage perturbation caused by an inhomogeneity of constant…
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing…
In this paper we present a novel particle method for the Vlasov--Poisson equation. Unlike in conventional particle methods, the particles are not interpreted as point charges, but as point values of the distribution function. In between the…