相关论文: Time Dependent Adaptive Configuration Interaction …
Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are not bound but subject to autodetachment.…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
A charge-density-wave (CDW) is characterized by a dynamical order parameter consisting of a time-dependent amplitude and phase, which manifest as optically-active collective modes of the CDW phase. Studying the behaviour of such collective…
Solving chemistry is an integral part of reacting flow simulations, usually dominating the computational cost. Among the different strategies to accelerate the solution of chemistry and to achieve realizable simulations, the use of Dynamic…
Renewable energy sources such as wind and solar power have a high degree of unpredictability and time-variation, which makes balancing demand and supply challenging. One possible way to address this challenge is to harness the inherent…
In this paper, a discrete-time I&I-based adaptive IDA-PBC controller for uncertain nonlinearly parameterized port-controlled Hamiltonian systems (PCH), where the parameter uncertainties are assumed in the energy function, is constructed. A…
A low-rank approximation-based version of the topology-independent distributed adaptive node-specific signal estimation (TI-DANSE) algorithm is introduced, using a generalized eigenvalue decomposition (GEVD) for application in ad-hoc…
A dynamical formulation of coupled cluster theory is derived using a variational principle. By allowing time-dependent single-particle functions, a high degree of adaptivity is introduced, allowing complex systems to be simulated with high…
Although various image-based domain adaptation (DA) techniques have been proposed in recent years, domain shift in videos is still not well-explored. Most previous works only evaluate performance on small-scale datasets which are saturated.…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
We develop a simulation framework for electrostatic and transport modeling of 2D Topological insulator field-effect transistor (2D TIFETs), based solely on first-principles calculations using density functional theory (DFT). We find that…
To examine the applicability of the time-dependent density-functional theory (TDDFT) for treating the electron-nucleus coupling in excited states, we calculate the strength distribution associated with the pi-pi* transition in ethylene. The…
Multivariate time-series anomaly detection (MTSAD) aims to identify deviations from normality in multivariate time-series and is critical in real-world applications. However, in real-world deployments, distribution shifts are ubiquitous and…
In parallel with the evolution of femtosecond and attosecond laser as well as free-electron laser technology, a variety of theoretical methods have been developed to describe the behavior of atoms, molecules, clusters, and solids under the…
Independent control of numerous electrodes in quantum charge-coupled device architectures presents a significant challenge for wiring and hardware scalability. To address this issue, we demonstrate a voltage control method based on…
Distributed Complex Event Processing (DCEP) is a commonly used paradigm to detect and act on situational changes of many applications, including the Internet of Things (IoT). DCEP achieves this using a simple specification of analytical…
Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…
Diffusion models have demonstrated remarkable success in various domains, including molecular generation. However, conditional molecular generation remains a fundamental challenge due to an intrinsic trade-off between targeting specific…
In this paper, we consider a diffusive mobile molecular communication (MC) system consisting of a pair of mobile transmitter and receiver nano-machines suspended in a fluid medium, where we model the mobility of the nano-machines by…
We present a cost-effective treatment of the triple excitation amplitudes in the time-dependent optimized coupled-cluster (TD-OCC) framework called TD-OCCDT(4) for studying intense laser-driven multielectron dynamics. It considers triple…