Related papers: A differential cluster variation method for analys…
Clustering methods seek to partition data such that elements are more similar to elements in the same cluster than to elements in different clusters. The main challenge in this task is the lack of a unified definition of a cluster,…
Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized…
In this work, we design and analyze semi/fully-discrete virtual element approximations for the time-dependent Navier--Stokes-Cahn--Hilliard equations, modeling the dynamics of two-phase incompressible fluid flows with diffuse interfaces. A…
Recent solidification experiments identified an oscillatory growth instability during directional solidification of Ni-based superalloy CMSX4 under a given range of cooling rates. From a modeling perspective, the quantitative simulation of…
Spinodal decomposition can degrade corrosion resistance and embrittle materials. The ability to quickly, conclusively, and non-destructively detect the onset of spinodal decomposition before catastrophic materials degradation would…
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in errors when modelling properties like optical rotation and…
Decomposition plays a significant role in cooperative co-evolution which shows great potential in large scale black-box optimization. However, current popular decomposition algorithms generally require to sample and evaluate a large number…
Coagulation and fragmentation (CF) is a fundamental process by which particles attach to each other to form clusters while existing clusters break up into smaller ones. It is a ubiquitous process that plays a key role in many physical and…
A series of f-block chromates, CsM(CrO$_4$)$_2$ (M = La, Pr, Nd, Sm, Eu; Am), were prepared revealing notable differences between the AmIII derivatives and their lanthanide analogs. While all compounds form similar layered structures, the…
We investigate how the dynamics of a single chain influences the kinetics of early stage phase separation in a symmetric binary polymer mixture. We consider quenches from the disordered phase into the region of spinodal instability. On a…
We present in this paper construction and analysis of a block-centered finite difference method for the spatial discretization of the scalar auxiliary variable Crank-Nicolson scheme (SAV/CN-BCFD) for gradient flows, and show rigorously that…
We present an efficient implementation of the second-order two-component relativistic core-valence-separated algebraic diagrammatic construction method (CVS-ADC(2)) for core-excitation calculations. The approach employs state-averaged…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
Stein variational gradient descent (SVGD) refers to a class of methods for Bayesian inference based on interacting particle systems. In this paper, we consider the originally proposed deterministic dynamics as well as a stochastic variant,…
To avoid ineffective collisions between the equilibrium states, the hybrid method with deviational particles (HDP) has been proposed to integrate the Vlasov-Poisson-Landau system, while leaving a new issue in sampling deviational particles…
This paper presents a new approach to non-parametric cluster analysis called Adaptive Weights Clustering (AWC). The idea is to identify the clustering structure by checking at different points and for different scales on departure from…
In various applications with large spatial regions, the relationship between the response variable and the covariates is expected to exhibit complex spatial patterns. We propose a spatially clustered varying coefficient model, where the…
Combining the density functional theory (DFT) and the Gutzwiller variational approach, a LDA+Gutzwiller method is developed to treat the correlated electron systems from {\it ab-initio}. All variational parameters are self-consistently…
We present a comparative study of two implementations of a variational quantum algorithm aimed at minimizing the energy of a complex quantum system. In one implementation, we extract the information of the energy gradient by projective…
We propose an efficient approach to accurately finding the ground-state structures in alloys based on the cluster expansion method. In this approach, a small number of candidate ground-state structures are obtained without any information…