相关论文: Time Dependent Adaptive Configuration Interaction …

The time-dependent complete-active-space self-consistent-field (TD-CASSCF) method for the description of multielectron dynamics in intense laser fields is presented, and a comprehensive description of the method is given. It introduces the…

We present the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method to simulate multielectron dynamics in ultrafast intense laser fields from the first principles. While based on multiconfiguration expansion, it…

The design and optimization of cryogenic propellant storage tanks for NASA's future space missions require fast and accurate predictions of long-term fluid behaviors. Computational fluid dynamics (CFD) techniques are high-fidelity but…

We discuss an extension of time-dependent density-functional theory by a self-interaction correction (SIC). A strictly variational formulation is given taking care of the necessary constraints. A manageable and transparent propagation…

Selected configuration interaction (SCI) methods are effective for treating strongly correlated electronic systems, yet their scalability has long been limited by implementations that replicate the configuration interaction (CI) vector…

Change-point detection (CPD) is crucial for identifying abrupt shifts in data, which influence decision-making and efficient resource allocation across various domains. To address the challenges posed by the costly and time-intensive data…

To address the impact of electron correlations in the linear and non-linear response regimes of interacting many-electron systems exposed to time-dependent external fields, we study one-dimensional (1D) systems where the interacting problem…

The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…

Variance reduction techniques have been successfully applied to temporal-difference (TD) learning and help to improve the sample complexity in policy evaluation. However, the existing work applied variance reduction to either the less…

We present an ab initio molecular dynamics (MD) investigation of the tautomeric equilibrium for aqueous solutions of glycine and acetone at realistic experimental conditions. Metadynamics is used to accelerate proton migration among…

Accurate value estimates are important for off-policy reinforcement learning. Algorithms based on temporal difference learning typically are prone to an over- or underestimation bias building up over time. In this paper, we propose a…

We present an implementation of a time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem. Phys. 19, 22008 (2017)] with the full configuration interaction expansion for coupled…

Short-term precipitation forecasting remains challenging due to the difficulty in capturing long-term spatiotemporal dependencies. Current deep learning methods fall short in establishing effective dependencies between conditions and…

Future Internet-of-Things networks are envisioned to use small and cheap sensor nodes with extremely low power consumption to avoid the extensive use of batteries. To provide connectivity to a massive number of these nodes, backscatter…

An adaptive Cook's distance (ACD) for diagnosing influential observations in high-dimensional single-index models with multicollinearity and outlier contamination is proposed. ACD is a model-free technique built on sparse local linear…

We consider the core reinforcement-learning problem of on-policy value function approximation from a batch of trajectory data, and focus on various issues of Temporal Difference (TD) learning and Monte Carlo (MC) policy evaluation. The two…

This paper introduces a backpropagation-based technique for the calibration of the mismatch errors of time-interleaved analog to digital converters (TI-ADCs). This technique is applicable to digital receivers such as those used in coherent…

We present a new formulation of the time-dependent self-interaction correction (TDSIC). It is derived variationally obeying explicitly the constraints on orthonormality of the occupied single-particle orbitals. The thus emerging rather…

Dynamic resource allocation to parallel queues is a cornerstone of network scheduling, yet classical solutions often fail when accounting for the overhead of switching delays to queues with superior link conditions. In particular, system…

In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…