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Two nonparametric methods are presented for forecasting functional time series (FTS). The FTS we observe is a curve at a discrete-time point. We address both one-step-ahead forecasting and dynamic updating. Dynamic updating is a forward…
As a universal quantum mechanical approach to the dynamical many-body problem, the time-dependent density functional theory (TDDFT) might be inadequate to describe crucial observables that rely on two-body evolution behavior, like the…
The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…
We report density-functional theory (DFT), atomistic simulations of the non-equilibrium transport properties of carbon nanotube (CNT) field-effect transistors (FETs). Results have been obtained within a self-consistent approach based on the…
We describe how the concepts of quantum open systems and the methods of closed-time-path (CTP) effective action and influence functional (IF) can be usefully applied to the analysis of statistical mechanical problems involving quantum…
At present there are two vastly different ab initio approaches to the description of the the many-body dynamics: the Density Functional Theory (DFT) and the functional integral (path integral) approaches. On one hand, if implemented…
Efficient descriptions of open quantum systems can be obtained by performing an adiabatic elimination of the fast degrees of freedom and formulating effective operators for the slow degrees of freedom in reduced dimensions. Here, we perform…
The quantum walk formalism is a widely used and highly successful framework for modeling quantum systems, such as simulations of the Dirac equation, different dynamics in both the low and high energy regime, and for developing a wide range…
Ultrafast real-time dynamics are critical for understanding a broad range of physical processes. Real-time time-dependent density functional theory (rt-TDDFT) has emerged as a powerful computational tool for simulating these dynamics,…
Thermally activated delayed fluorescence (TADF) is a promising route towards high-efficiency, metal-free organic light-emitting diodes (OLEDs). However, the characterization of TADF kinetics in solid-state thin films is often complicated by…
Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…
In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case study. Using a parameter sampling approach based on the Bayesian Error Estimation…
This study further explores reformulating power flow (PF) analysis as a discrete combinatorial optimization problem, proposed in our earlier study using the Adiabatic Quantum Power Flow (AQPF) algorithm, which can be executed on Ising…
We propose and analyze an all-mechanical route to coherent control and quantum-state reconstruction of the fundamental flexural mode of a suspended carbon nanotube (CNT) operated in the anharmonic (Duffing/Kerr). A nearby atomic force…
Control Barrier Functions (CBFs) are an effective methodology to ensure safety and performative efficacy in real-time control applications such as power systems, resource allocation, autonomous vehicles, robotics, etc. This approach ensures…
One of the central problems in quantum mechanics is to determine the ground state properties of a system of electrons interacting via the Coulomb potential. Since its introduction by Hohenberg, Kohn, and Sham, Density Functional Theory…
The nonadiabatic quantum kinetic equations and Dirac-Heisenberg-Wigner formalism for Schwinger pair production in a spatially uniform and time-varying electric field with multiple components are derived and proven to be equivalent. The…
Non-adiabatic chemical reactions involving continuous circularly polarized light (cw CPL) have not attracted as much attention as dynamics in unpolarized/linearly polarized light. However, including circularly (in contrast to linearly)…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
Quantum simulation has begun to penetrate the field of quantum chemistry in hopes of efficiently calculating ground state energies and approximating real-time evolution. With modern research highlighting nonadiabatic dynamics, tunably…