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Multi-layer diffuse correlation spectroscopy (DCS) models have been developed to reduce the contamination of superficial signals in cerebral blood flow index (CBFi) measurements. However, a systematic comparison of these models and clear…
We address the problem of predicting the solvation free energy and equilibrium solvent density profile in fews minutes from the molecular density functional theory beyond the usual hypernetted-chain approximation. We introduce a bridge…
We describe a version of an algorithm for evolving self-gravitating collections of particles that should be nearly ideal for parallel architectures. Our method is derived from the ``self-consistent field'' (SCF) approach suggested…
Among wurtzite-type ferroelectrics, scandium-doped aluminum nitride (ScAlN) has emerged as a leading candidate for CMOS-compatible low-voltage memory, combining strong spontaneous polarization with process compatibility. A remarkable…
The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…
Recent studies on the solvation of atomistic and nanoscale solutes indicate that a strong coupling exists between the hydrophobic, dispersion, and electrostatic contributions to the solvation free energy, a facet not considered in current…
Localized representation of the Kohn-Sham subspace plays an important role in quantum chemistry and materials science. The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a…
Solvent can occupy up to ~70% of macromolecular crystals and hence having models that predict solvent distributions in periodic systems could improve in the interpretation of crystallographic data. Yet there are few implicit solvent models…
Measurements of local density fluctuations are crucial to characterizing the interfacial properties of equilibrium fluids. A specific case that has been well-explored involves the heightened compressibility of water near hydrophobic…
This is a comprehensive review of the strong-interaction limit of density functional theory. It covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact Hohenberg-Kohn DFT, basic aspects of SCE physics…
A new cohesive phase-field (CPF) interface fracture model is proposed on the basis of the Euler-Lagrange equation of the phase-field theory and the interface fracture energy check w.r.t. that of the cohesive zone model. It employs an…
Soft lubricated contacts exhibit complex interfacial behaviours governed by the coupled effects of multiscale surface roughness and non-linear fluid-solid interactions. Accurately capturing this interplay across thin-film flows is…
A new framework is presented for evaluating the performance of self-consistent field methods in Kohn-Sham density functional theory. The aims of this work are two-fold. First, we explore the properties of Kohn-Sham density functional theory…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
We investigate the interplay between electronic screening inside a metal and screening by a polar molecular solvent, focusing on their impact on the charge induced by an ion and the solvent structure at the interface. To that end, we…
Diffuse correlation spectroscopy (DCS) is an emerging noninvasive technique that measures the tissue blood flow, by using near-infrared coherent point-source illumination to detect spectral changes. While machine learning has demonstrated…
This study presents an efficient and accurate discrete adjoint gas-kinetic scheme (GKS) for sensitivity analysis and aerodynamic shape optimization in continuum flow regimes. Developed using the backward mode of algorithmic differentiation…
We present a comprehensive convergence analysis for Self-Consistent Field (SCF) iteration to solve a class of nonlinear eigenvalue problems with eigenvector-dependency (NEPv). Using a tangent-angle matrix as an intermediate measure for…
Subsurface Charge Accumulation imaging is a cryogenic scanning probe technique that has recently been used to spatially probe incompressible strips formed in a two-dimensional electron system (2DES) at high magnetic fields. In this paper,…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…