Related papers: A canonical transformation theory from extended no…
In this paper, we formulate the Canonical Correlation Analysis (CCA) problem on matrix manifolds. This framework provides a natural way for dealing with matrix constraints and tools for building efficient algorithms even in an adaptive…
We demonstrate that a numerical linked cluster expansion method is a powerful tool to calculate quantum dynamics. We calculate the dynamics of the magnetization and spin correlations in the two-dimensional transverse field Ising and XXZ…
Due to a printing error the above mentioned article [Annals of Applied Probability 10 (2000) 75--103, doi:10.1214/aoap/1019737665] had numerous equations appearing incorrectly in the print version of this paper. The entire article follows…
The exact factorization (EF) approach to coupled electron-ion dynamics recasts the time-dependent molecular Schr\"odinger equation as two coupled equations, one for the nuclear wavefunction and one for the conditional electronic…
This paper presents Deep Dynamic Probabilistic Canonical Correlation Analysis (D2PCCA), a model that integrates deep learning with probabilistic modeling to analyze nonlinear dynamical systems. Building on the probabilistic extensions of…
The linear canonical wavelet transform has been shown to be a valuable and powerful time-frequency analyzing tool for optics and signal processing. In this article, we propose a novel transform called quaternion linear canonical wavelet…
Comparing different neural network representations and determining how representations evolve over time remain challenging open questions in our understanding of the function of neural networks. Comparing representations in neural networks…
We present a novel implementation of the parallel tempering Monte Carlo method in a multicanonical ensemble. Multicanonical weights are derived by a self-consistent iterative process using a Boltzmann inversion of global energy histograms.…
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…
The characterization of nanostructued materials under reactive environments is challenging due to the complexity of the structural motifs involved and their chemical transformations. Global optimization approaches allow predicting stable…
This paper proposes a novel method for solving and tracing power flow solutions with changes of a loading parameter. Different from the conventional continuation power flow method, which repeatedly solves static AC power flow equations, the…
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…
This paper serves as a bridge between quantum computing and analogical modeling (a general theory for predicting categories of behavior in varying contexts). Since its formulation in the early 1980s, analogical modeling has been…
After revealing difficulties of the standard time-dependent perturbation theory in quantum mechanics mainly from the viewpoint of practical calculation, we propose a new quasi-canonical perturbation theory. In the new theory, the dynamics…
We report on the first results for the second-order perturbation theory correction to the ground-state energy of a nuclear many-body system in a continuum quantum Monte Carlo calculation. Second-order (and higher) perturbative corrections…
There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal…
A classical formulation of the quantum multichromophoric theory of resonance energy transfer is developed on the basis of classical electrodynamics. The theory allows for the identification of a variety of processes of different…
Many-body perturbation theory provides a powerful framework to study the ground state and thermodynamic properties of nuclear matter as well as associated single-particle potentials and response functions within a systematic order-by-order…
The theory of recurrence relations of linear multi-component and multi-parameter systems on the basis of the canonical transformations theory of the dynamical systems' sets is constructed. The parameters of the grating's knots are defined…
Canonical orders, introduced in the minimal model program for orders, are simultaneous generalisations of Kleinian singularities and their associated skew group rings. In this paper, we construct minimal resolutions of canonical orders via…