Related papers: Tensor-optimized antisymmetrized molecular dynamic…
We analyze the properties of particles trapped in three-dimensional potentials formed from superimposed Gaussian beams, fully taking into account effects of potential anharmonicity and non-separability. Although these effects are negligible…
The Unitary Correlation Operator Method (UCOM) provides a means for nuclear structure calculations starting from realistic NN potentials. The dominant short-range central and tensor correlations are described explicitly by a unitary…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
We present an implementation of a time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem. Phys. 19, 22008 (2017)] with the full configuration interaction expansion for coupled…
We develop a computationally and numerically efficient method to calculate binding energies and corresponding wave functions of quantum mechanical three-body problems in low dimensions. Our approach exploits the tensor structure of the…
The effects of the many-body correlations with respect the MF description characterizing the Constrained Molecular Dynamics are discussed in the case of finite and zero range effective microscopic interactions. In particular, for the system…
We propose a system identification method, Non-Markovian Optimization-based Modeling for Approximate Dynamics with Spatially-homogeneous memory (NOMADS), for identifying linear dynamical systems from a set of multi-dimensional time-series…
Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the…
We present a translationally invariant formulation of the no-core shell model approach for few-nucleon systems. We discuss a general method of antisymmetrization of the harmonic-oscillator basis depending on Jacobi coordinates. The use of a…
Nonlinear response functions, formulated as multipoint correlation functions or Volterra kernels, encode the dynamical and spectroscopic properties of physical systems and underpin a wide range of nonlinear transport and optical phenomena.…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
We present a set of second-order, time-reversible algorithms for the isothermal (NVT) molecular-dynamics (MD) simulation of systems with mixed hard-core/continuous potentials. The methods are generated by combining real-time Nose'…
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…
We present a thermodynamically consistent energetic variational model for active nematics driven by ATP hydrolysis, with a focus on the coupling between chemical reactions and mechanical dynamics. Extending the classical Toner-Tu framework,…
In this work we derive a systematic short-range expansion of the many-body wave function. At leading order, the wave function is factorized to a zero-energy $s$-wave correlated pair and spectator particles, while terms that include energy…
We develop a general approach for calculating the characteristic function of the work distribution of quantum many-body systems in a time-varying potential, whose many-body wave function can be cast in the Slater determinant form. Our…
The output of molecular dynamics simulations is high-dimensional, and the degrees of freedom among the atoms are related in intricate ways. Therefore, a variety of analysis frameworks have been introduced in order to distill complex motions…
Massively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerated molecular dynamics (PAMD) method that takes advantage of…
For one-dimensional systems with delta-contact interactions, the convergence of the exact-diagonalization method is tested with a basis of harmonic oscillator eigenfunctions with frequency $\Omega$ optimized through the minimization of the…
Spatial and momentum correlations are important in the analysis of the quantum states and different phases of trapped ultracold atom systems as a function of the strength of interatomic interactions. Identification and understanding of…