Related papers: Tensor-optimized antisymmetrized molecular dynamic…

Typicality of the orthogonal dynamics (TOD) is established as a generic feature of temporal relaxation processes in isolated many-body quantum systems. The basic idea in the simplest case is that the transient non-equilibrium behavior is…

We introduce a novel three-body correlation factor that is designed to vanish in the core region around each nucleus and approach a universal two-body correlation factor for valence electrons. The Transcorrelated Hamiltonian is used to…

We discuss electronic properties and their evolution for the linear chain of $H_2$ molecules in the presence of a uniform external force $f$ acting along the chain. The system is described by an extended Hubbard model within a fully…

Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally-measurable properties such as reaction rates, diffusion constants and vibrational spectra to be computed from first…

A summary of recent researches on nuclear dynamics with realistic microscopic quantum approaches is presented. The Balian-V\'en\'eroni variational principle is used to derive the time-dependent Hartree-Fock (TDHF) equation describing the…

Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving…

We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…

Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between…

Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD…

The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…

Molecular dynamics is based on solving Newton's equations for many-particle systems that evolve along complex, highly fluctuating trajectories. The orbital instability and short-time complexity of Newtonian orbits is in sharp contrast to…

A novel data-driven method of modal analysis for complex flow dynamics, termed as reduced-order variational mode decomposition (RVMD), has been proposed, combining the idea of the separation of variables and a state-of-the-art nonstationary…

Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…

We introduce a simple generalization of the well known geminal wavefunction already applied in Quantum Chemistry to atoms and small molecules. The main feature of the proposed wavefunction is the presence of the antisymmetric geminal part…

We develop a general method for constructing the many-body Hamiltonian of pairwise interactions describing homonuclear mixtures of atoms occupying states with different total angular momenta or other quantum numbers. The advantage of the…

We investigate an atomic ensemble of interacting bosons trapped in a symmetric double well potential in contact with a single tightly trapped ion which has been recently proposed [R. Gerritsma et al., Phys. Rev. Lett. 109, 080402 (2012)] as…

The computational cost of ab initio nuclear structure calculations is rendered particularly acute by the presence of (at least) three-nucleon interactions. This feature becomes especially critical now that many-body methods aim at extending…

In the present paper we propose two new algorithms of tensor completion for three-order tensors. The proposed methods consist in minimizing the average rank of the underlying tensor using its approximate function namely the tensor nuclear…

With powerful ability to exploit latent structure of self-representation information, different tensor decompositions have been employed into low rank multi-view clustering (LRMVC) models for achieving significant performance. However,…

Understanding the behavior and evolution of a dynamical many-body system by analyzing patterns in their experimentally captured images is a promising method relevant for a variety of living and non-living self-assembled systems. The arrays…