相关论文: Time Dependent Adaptive Configuration Interaction …

In this study, a variety of methods are tested and compared for the numerical solution of the Schr\"odinger equation for few-body systems with explicitely time-dependent Hamiltonians, with the aim to find the optimal one. The configuration…

Reinforcement learning has attracted great attention recently, especially policy gradient algorithms, which have been demonstrated on challenging decision making and control tasks. In this paper, we propose an active multi-step TD algorithm…

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…

Atmospheric turbulence imposes a fundamental limitation across a broad range of applications, including optical imaging, remote sensing, and free-space optical communication. Recent advances in adaptive optics, wavefront shaping, and…

Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of…

Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational cost with respect to the system size remains inherently…

We consider low energy charge transport in one-dimensional (1d) electron systems with short range interactions under the influence of a random potential. Combining RG and instanton methods, we calculate the nonlinear ac conductivity and…

In this letter we focus on designing self-organizing diffusion mobile adaptive networks where the individual agents are allowed to move in pursuit of an objective (target). The well-known Adapt-then-Combine (ATC) algorithm is already…

The balance between model capacity and generalization has been a key focus of recent discussions in long-term time series forecasting. Two representative channel strategies are closely associated with model expressivity and robustness,…

The time-dependent equation-of-motion coupled cluster (TD-EOM-CC) and time-dependent coupled cluster (TDCC) methods are compared by simulating Rabi oscillations for different numbers of non-interacting atoms in a classical electromagnetic…

This paper presents a time domain (TD) formulation for modeling the transient electromagnetic response of two-dimensional (2D) metasurfaces using the Method of Auxiliary Sources (MAS) combined with the Generalized Sheet Transition Condition…

Gradient-based temporal difference (GTD) algorithms are widely used in off-policy learning scenarios. Among them, the two time-scale TD with gradient correction (TDC) algorithm has been shown to have superior performance. In contrast to…

Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the DC conductance of nanoscale junctions. The correction pertains to the conductance calculated in the…

Micro-expressions serve as essential cues for understanding individuals' genuine emotional states. Recognizing micro-expressions attracts increasing research attention due to its various applications in fields such as business negotiation…

The advent of edge devices dedicated to machine learning tasks enabled the execution of AI-based applications that efficiently process and classify the data acquired by the resource-constrained devices populating the Internet of Things. The…

We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and…

We propose a gauge-invariant formulation of the channel orbital-based time-dependent configuration interaction singles (TDCIS) method [Phys. Rev. A 74, 043420 (2006)], one of the powerful ab initio methods to investigate electron dynamics…

We have combined our adaptive configuration interaction (ACI) [J.B. Schriber and F.A. Evangelista, J. Chem. Phys. 144, 161106 (2016)] with a density-fitted implementation of the second-order perturbative multireference driven similarity…

We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated molecular systems (EA/IP-MR-ADC). Following our recent work on…

In this work, a derivation and implementation of the relativistic time-dependent configuration interaction singles (RTDCIS) method is presented. Various observables for krypton and xenon atoms obtained by RTDCIS are compared with…