Related papers: Accelerating $GW$-Based Energy Level Alignment Cal…
The polarizable embedding (PE) approach is a flexible embedding model where a pre-selected region out of a larger system is described quantum mechanically while the interaction with the surrounding environment is modeled through an…
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…
A level-set method is developed for numerically capturing the equilibrium solute-solvent interface that is defined by the recently proposed variational implicit solvent model (Dzubiella, Swanson, and McCammon, Phys. Rev. Lett. {\bf 104},…
The integral equation coarse-graining (IECG) approach is a promising high-level coarse-graining (CG) method for polymer melts, with variable resolution from soft spheres to multi CG sites, which preserves the structural and thermodynamical…
The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy…
In recent years, the $GW$ method has emerged as a reliable tool for computing core-level binding energies. The contour deformation (CD) technique has been established as an efficient, scalable, and numerically stable approach to compute the…
Iterative multiscale methods for electronic structure calculations offer several advantages for large-scale problems. Here we examine a nonlinear full approximation scheme (FAS) multigrid method for solving fixed potential and…
Event simulation for electron neutrino interactions plays a foundational role in precision measurements in particle physics experiments, yet the computational demand of traditional Monte Carlo methods remains a significant challenge,…
Dual energy computerized tomography has gained great interest because of its ability to characterize the chemical composition of a material rather than simply providing relative attenuation images as in conventional tomography. The purpose…
Current state-of-the-art discrete optimization methods struggle behind when it comes to challenging contrast-enhancing discrete energies (i.e., favoring different labels for neighboring variables). This work suggests a multiscale approach…
Reactive, semi-permeable interfaces play important roles in key biological processes such as targeted drug delivery, lipid metabolism, and signal transduction. These systems involve coupled surface reactions, transmembrane transport, and…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
We present an efficient moment-based perturbation scheme for evaluating polarizability tensors of small molecules at a fraction of the computational cost of conventional energy-based approaches. Rather than applying explicit electric…
A fundamental challenge in data science is to match disparate point sets with each other. While optimal transport efficiently minimizes point displacements under a bijectivity constraint, it is inherently sensitive to rotations. Conversely,…
The recently developed method combining the configuration interaction and the coupled-cluster method was demonstrated to provide accurate treatment of correlation corrections in divalent atomic systems [M.S.Safronova, M.G.Kozlov, and…
Phase matching is essential for efficient energy transfer in nonlinear wave-mixing processes. Traditional methods, such as birefringent and quasi-phase matching, have remained conceptually unchanged since their discovery over 60 years ago,…
Computational models that predict cellular phenotypic responses to chemical and genetic perturbations can accelerate drug discovery by prioritizing therapeutic hypotheses and reducing costly wet-lab iteration. However, extracting…
Using the recently developed version of the GW method employing the one-site approximation and self-consistent quasiparticle basis set we calculated the electronic structure of 3d and 4d transition metals at experimental atomic volumes. The…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
A method based on the Gibbs' adsorption isotherm is developed to calculate the decrease in interfacial free energy resulting from solute segregation at an internal interface, built on measured concentration profiles. Utilizing atom-probe…