Related papers: A Stochastic Cluster Expansion for Electronic Corr…
The many-body expansion (MBE) of energies of molecular clusters or solids offers a way to detect and analyze errors of theoretical methods that could go unnoticed if only the total energy of the system was considered. In this regard, the…
We develop a cluster expansion to show exponential decay of correlations for quite general single scale spin systems, as they arise in lattice quantum field theory and discretized functional integral representations for observables of…
Advances in sensing technologies and the growth of the internet have resulted in an explosion in the size of modern datasets, while storage and processing power continue to lag behind. This motivates the need for algorithms that are…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
This paper presents a fast decorrelated neuro-ensemble with heterogeneous features for large-scale data analytics, where stochastic configuration networks (SCNs) are employed as base learner models and the well-known negative correlation…
Stochastic programming is widely used for energy system design optimization under uncertainty but can exponentially increase the computational complexity with the number of scenarios. Common scenario reduction techniques, like…
We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…
The density matrix renormalization group (DMRG) approach is extended to complex-symmetric density matrices characteristic of many-body open quantum systems. Within the continuum shell model, we investigate the interplay between many-body…
An improved version of a recently developed stochastic cluster dynamics (SCD) method {[}Marian, J. and Bulatov, V. V., {\it J. Nucl. Mater.} \textbf{415} (2014) 84-95{]} is introduced as an alternative to rate theory (RT) methods for…
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…
This paper studies the joint community detection and phase synchronization problem on the \textit{stochastic block model with relative phase}, where each node is associated with an unknown phase angle. This problem, with a variety of…
Large-scale multi-layer networks with large numbers of nodes, edges, and layers arise across various domains, which poses a great computational challenge for the downstream analysis. In this paper, we develop an efficient randomized…
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…
Clustering techniques are consolidated as a powerful strategy for analyzing the extensive data generated from molecular modeling. In particular, some tools have been developed to cluster configurations from classical simulations with a…
Our problem of interest is to cluster vertices of a graph by identifying underlying community structure. Among various vertex clustering approaches, spectral clustering is one of the most popular methods because it is easy to implement…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
A method to couple interparticle contact models with Stokesian dynamics (SD) is introduced to simulate colloidal aggregates under flow conditions. The contact model mimics both the elastic and plastic behavior of the cohesive connections…
For the degree corrected stochastic block model in the presence of arbitrary or even adversarial outliers, we develop a convex-optimization-based clustering algorithm that includes a penalization term depending on the positive deviation of…
In [7], a cluster expansion method has been developed to study the fluctuations of the hard sphere dynamics around the Boltzmann equation. This method provides a precise control on the exponential moments of the empirical measure, from…
Treating electron correlation more accurately and efficiently is at the heart of the development of electronic structure methods. In the present work, we explore the use of stochastic approaches to evaluate high-order electron correlation…