Related papers: Semistochastic Heat-bath Configuration Interaction…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…
The localized active space self consistent field (LASSCF) method factorizes a complete active space (CAS) wave function into an antisymmetrized product of localized active space wave function fragments. Correlation between fragments is then…
Detecting interaction effects among predictors on the response variable is a crucial step in various applications. In this paper, we first propose a simple method for sure screening interactions (SSI). Although its computation complexity is…
Hawkes process provides an effective statistical framework for analyzing the time-dependent interaction of neuronal spiking activities. Although utilized in many real applications, the classic Hawkes process is incapable of modelling…
Momentum Iterative Hessian Sketch (M-IHS) techniques, a group of solvers for large scale regularized linear Least Squares (LS) problems, are proposed and analyzed in detail. Proposed M-IHS techniques are obtained by incorporating the Heavy…
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body…
Classical multi-scale methods involving two spatial scales face significant challenges when simulating heterogeneous structures with complicated three-scale spatial configurations. This study proposes an innovative higher-order three-scale…
A Multi-Cohort Intelligence (Multi-CI) metaheuristic algorithm in emerging socio-inspired optimization domain is proposed. The algorithm implements intra-group and inter-group learning mechanisms. It focusses on the interaction amongst…
Using the homogeneous electron gas (HEG) as a model, we investigate the sources of error in the `initiator' adaptation to Full Configuration Interaction Quantum Monte Carlo (i-FCIQMC), with a view to accelerating convergence. In particular…
We develop a multi-threaded parallel coordinate descent full configuration interaction algorithm (mCDFCI), for the electronic structure ground-state calculation in the configuration interaction framework. The FCI problem is reformulated as…
We present analytic gradients and derivative couplings for the simplest possible multireference configuration interaction method, CIS-1D, an electronic structure ansatz that includes all single excitations and one lone double excitation on…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
Memristor has great application prospects in various high-performance electronic systems, such as memory, artificial intelligence, and neural networks, due to its fast speed, nano-scale dimensions, and low-power consumption. However,…
The simulation of open quantum systems coupled to a reservoir through multiple channels remains a substantial challenge. This kind of open quantum system arises when considering the radiationless decay of excited states that are coupled to…
We propose a splitting Hamiltonian Monte Carlo (SHMC) algorithm, which can be computationally efficient when combined with the random mini-batch strategy. By splitting the potential energy into numerically nonstiff and stiff parts, one…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
The method of Monte Carlo configuration interaction (MCCI) [1,2] is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide. We then consider the dipole of NO, the…
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a powerful tool for the calculation of excited electronic states of large molecules. There exists, however, a large amount of…
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector. These recent…