相关论文: Highly asymmetric electrolytes in the primitive mo…
Highly accurate potential energy surfaces are of key interest for the detailed understanding and predictive modeling of chemical systems. In recent years, several new types of force fields, which are based on machine learning algorithms and…
Hierarchical Agglomerative Clustering (HAC) is an extensively studied and widely used method for hierarchical clustering in $\mathbb{R}^k$ based on repeatedly merging the closest pair of clusters according to an input linkage function $d$.…
Polymer chains in colloid-polymer mixtures can be coarse-grained by replacing them with single soft particles interacting via effective polymer-polymer and polymer-colloid pair potentials. Here we describe in detail how Ornstein-Zernike…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
In the context of extended t-J models, with intersite Coulomb interactions of the form $-V\sum\limits_{< {i,j} >} {n_in_j}$, with n_i denoting the electron number operator at site i, nodal liquids are discussed. We use the spin-charge…
Correlation functions in the restricted primitive model are calculated within a field-theoretic approach in the one-loop self-consistent Hartree approximation. The correlation functions exhibit damped oscillatory behavior as found before in…
In recent years, networks with higher-order interactions have emerged as a powerful tool to model complex systems. Comparing these higher-order systems remains however a challenge. Traditional similarity measures designed for pairwise…
It is well known that multigrid methods are optimally efficient for solution of elliptic equations (O(N)), which means that effort is proportional to the number of points at which the solution is evaluated). Thus this is an ideal method to…
A powerful approach to solve the Coulombic quantum three-body problem is proposed. The approach is exponentially convergent and more efficient than the Hyperspherical Coordinate(HC) method and the Correlation Function Hyperspherical…
A high-frequency recovered fully discrete low-regularity integrator is constructed to approximate rough and possibly discontinuous solutions of the semilinear wave equation. The proposed method, with high-frequency recovery techniques, can…
The two-body interaction in dilute solutions of polymer chains in good solvents can be modeled by means of effective bounded potentials, the simplest of which being that of penetrable spheres (PSs). In this paper we construct two simple…
We consider a class of elasticity equations in ${\mathbb R}^d$ whose elastic moduli depend on $n$ separated microscopic scales, are random and expressed as a linear expansion of a countable sequence of random variables which are…
We discuss the HFB equations in coordinate representation,a suitable method for handling the full effects of the continuous quasiparticle spectrum. We show how the continuum HFB equations can be solved with the correct asymptotic conditions…
High harmonic generation (HHG) takes place in all phases of matter. In gaseous atomic and molecular media, it has been extensively studied and is very well-understood. In solids research is ongoing, but a consensus is forming for the…
A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is…
We study fluid-fluid equilibrium in the simplest model of ionic solutions where the solvent is explicitly included, i.e., a binary mixture consisting of a restricted primitive model (RPM) and neutral hard-spheres (RPM-HS mixture). First,…
Clustering nodes in heterophilous graphs is challenging as traditional methods assume that effective clustering is characterized by high intra-cluster and low inter-cluster connectivity. To address this, we introduce HeNCler-a novel…
We study ionic liquids interacting with electrified interfaces. The ionic fluid is modeled as a Coulomb lattice gas. We compare the ionic density profiles calculated using a popular modified Poisson-Boltzmann equation with the explicit…
Hyperspectral Image Classification (HSIC) is a difficult task due to high inter and intra-class similarity and variability, nested regions, and overlapping. 2D Convolutional Neural Networks (CNN) emerged as a viable network whereas, 3D CNNs…
Convergence acceleration of flow simulations to their steady states at lower Mach numbers can be achieved via preconditioning the lattice Boltzmann (LB) schemes that alleviate the associated numerical stiffness, which have so far been…