相关论文: Time Dependent Adaptive Configuration Interaction …
We present the extension of the time-dependent configuration interaction singles (TDCIS) method to the computation of the electron kinetic-energy spectrum in photoionization processes. Especially for strong and long ionizing light pulses…
This paper proposes a transient stability-driven planning framework for the optimal sizing problem of resilient AC/DC hybrid microgrids (HMGs) under different types of contingencies, capturing frequency and voltage stability requirements as…
We present an ab-initio dynamical configuration interaction (DCI) study of free- and Mg-porphyrin. DCI is a recently developed active space theory based on the L\"owdin downfolding technique. In the active space, static correlation is…
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…
This paper represents a novel regenerative braking approach for the Electric Vehicles. The proposed method solves the short-range problem which is corresponding to the charge of the battery pack. The DTC switching algorithm has been…
On-device adapting to continual, unpredictable domain shifts is essential for mobile applications like autonomous driving and augmented reality to deliver seamless user experiences in evolving environments. Test-time adaptation (TTA)…
We present a general formulation of the nonlinear, time-dependent current through a small interacting region, where electron energies are changed by time-dependent voltages. An exact solution is obtained for the non-interacting case when…
We propose the concept of machine learning configuration interaction (MLCI) whereby an artificial neural network is trained on-the-fly to predict important new configurations in an iterative selected configuration interaction procedure. We…
In this work we present an extension of the popular selected configuration interaction (SCI) algorithms to the Transcorrelated (TC) framework. Although we used in this work the recently introduced one-parameter correlation factor [E. Giner,…
Emerging connect-and-manage interconnection practices allow gigawatt-scale artificial intelligence data centers (AIDCs) to connect to the transmission network without prior network upgrades, at the cost of real-time curtailment during grid…
Moving grids are of interest in the numerical solution of hydrodynamical problems and in numerical relativity. We show that conventional integration methods for the simple wave equation in one and more than one dimension exhibit a number of…
This work examines adaptive distributed learning strategies designed to operate under communication constraints. We consider a network of agents that must solve an online optimization problem from continual observation of streaming data.…
The combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exact CI calculation exceeding one quadrillion ($10^{15}$)…
We investigate theoretically charge migration following prompt double ionization of a polyatomic molecule (C$_2$H$_4$BrI) and find that for double ionization, correlation-driven charge migration appears to be particularly prominent, i.e.,…
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…
The transport of motile entities across modulated energy landscapes plays an important role in a range of phenomena in biology, colloidal science and solid-state physics. Here, an easily implementable strategy that allows for the collective…
We present dynamics calculations showing how electron-correlation-driven charge migration occurring in the correlation band of ionized molecules can lead to a redistribution of the charge increasing the stability of the system. These…
With distributed generation highly integrated into the grid, the transmission-distribution-coupled AC OPF (TDOPF) becomes increasingly important. This paper proposes a response-function-based coordination method to solve the TDOPF.…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…