相关论文: Time Dependent Adaptive Configuration Interaction …
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
As the next generation of mobile systems evolves, artificial intelligence (AI) is expected to deeply integrate with wireless communications for resource management in variable environments. In particular, deep reinforcement learning (DRL)…
We introduce the time-dependent restricted active space Configuration Interaction method to solve the time-dependent Schr\"odinger equation for many-electron atoms, and particularly apply it to the treatment of photoionization processes in…
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However, current theoretical and computational models for resonances…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
Multivariate time-series analysis involves extracting informative representations from sequences of multiple interdependent variables, supporting tasks such as forecasting, imputation, and anomaly detection. In real-world scenarios, these…
Time-dependent density-functional theory (TDDFT) treats dynamical exchange and correlation (xc) via a single-particle potential, Vxc(r,t), defined as a nonlocal functional of the density n(r',t'). The popular adiabatic local-density…
In this work, we extend selected configuration interaction (SCI) methods beyond energies and expectation values by introducing a linear response (LR) framework for molecular response properties. Existing SCI approaches are capable of…
Diffusion Transformers require repeated denoiser evaluations during iterative sampling, making inference computationally expensive. Cache-based acceleration reduces this cost by reusing intermediate representations across denoising steps,…
The Adiabatic Connection Integrand Interpolation (ACII) method represents a general path for calculating correlation energies in electronic systems within the Den sity Functional Theory. ACII functionals include both exact-exchange and the…
We investigate the attosecond response of the electronic cloud of a molecular system to an outer-valence ionization. The time needed for the remaining electrons to respond to a sudden perturbation in the electronic structure of the molecule…
A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to computing dynamic correlation within CASSCF and DMRG models. Practical realizations of AC have been based on two approximations: i) fixing one- and…
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…
Previous work has established that the localized regime of wave transport in open media is characterized by a position-dependent diffusion coefficient. In this work we study how the concept of position-dependent diffusion affects the delay…
The accurate description of electron correlation is a central challenge in computational chemistry, with selected configuration interaction (SCI) emerging as a powerful tool to approach the full CI limit. While recent machine learning (ML)…
We present a time-dependent study of electron transport through a strongly correlated quantum dot. The time-dependent current is obtained with the multiple-probe battery method, while adiabatic lattice density functional theory in the Bethe…
Recently, acoustic communication employing Orbital Angular Momentum (OAM) opens another avenue for efficient data transmission in aquatic environments. Current topological charge (TC) detection of OAM beams relies on the orthogonality among…
Advances in data collection are producing growing volumes of temporal count observations, making adapted modeling increasingly necessary. In this work, we introduce a generative framework for independent component analysis of temporal count…
In this work, we are interested in structure learning for a set of spatially distributed dynamical systems, where individual subsystems are coupled via latent variables and observed through a filter. We represent this model as a directed…