相关论文: Symmetry conserving configuration mixing method wi…
This paper considers master equations for Markovian kinetic schemes that possess the detailed balance property. Chemical kinetics, as a prime example, often yields large-scale, highly stiff equations. Based on chemical intuitions, Sumiya et…
Given the scarcity of experimentally confirmed magnetic structures, the reliable prediction of magnetic ground states is crucial; however, it remains a long-sought challenge because of the complex magnetic potential energy landscape. Here,…
The complex scaling method (CSM) provides with a way to obtain resonance parameters of particle unstable states by rotating the coordinates and momenta of the original Hamiltonian. It is convenient to use an L$^2$ integrable basis to…
We present a new application of the Generator Coordinate Method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We identify spin fluctuations as an important generator coordinate responsible for…
Determining the optimal number and identity of structural clusters from an ensemble of molecular configurations continues to be a challenge. Recent structural clustering methods have focused on the use of internal coordinates due to the…
We report a study of the low-lying states of deformed $^{21}$Ne within the framework of quantum-number projected generator coordinate method (PGCM), starting from a chiral two-nucleon-plus-three-nucleon (NN+3N) interaction. The wave…
To describe the yrast states in weakly bound nuclei, I directly solve the coordinate-space cranked Skyrme-Hartree-Fock-Bogoliubov equation on a three-dimensional lattice with the continuum states discretized in a box. After the numerical…
Complex conjugation symmetry breaking and restoration generate two non-orthogonal configurations at the Hartree-Fock level that can capture static correlation naturally. In conjunction with broken spin-symmetry coupled cluster theory, the…
The particle Gibbs (PG) sampler is a Markov Chain Monte Carlo (MCMC) algorithm, which uses an interacting particle system to perform the Gibbs steps. Each Gibbs step consists of simulating a particle system conditioned on one particle path.…
A simple ``brute-force'' parallelisation procedure for the computational implementation of high-order coupled cluster method (CCM) calculations is presented here. This approach is investigated and illustrated by an application of high-order…
Background: Computationally tractable models of atomic nuclei is a long-time goal of nuclear structure physics. A flexible framework which easily includes excited states and many-body correlations is the configuration-interaction shell…
A new method of calculating pairing correlations in coordinate space with finite range interactions is presented. In the Hartree-Fock-Bogoliubov (HFB) approach the mean field part is derived from a Skyrme-type force whereas the pairing…
In this work we test the validity of a Hartree-Fock plus Bardeen-Cooper-Schrieffer model in which a finite-range interaction is used in the two steps of the calculation by comparing the results obtained to those found in a fully…
We study the structure of the neutron rich $^{44}$S isotope with modern configuration mixing methods based on the Gogny interaction including beyond-mean-field effects. Restoration of particle number and rotational symmetries are taken into…
This paper extends the high-order compact gas-kinetic scheme (CGKS) to compressible flow simulations on a rotating coordinate frame. The kinetic equation with the inclusion of centrifugal and Coriolis acceleration is used in the…
A constructive scheme for determining pure states (clusters) at very low temperature in the 3-spins glass model on a random lattice is provided, in full agreement with Parisi's one step replica symmetry breaking (RSB) scheme. Proof is based…
The Landau-Brazovskii model is a well-known Landau model for finding the complex phase structures in microphase-separating systems ranging from block copolymers to liquid crystals. It is critical to design efficient numerical schemes for…
We present an algorithm and its parallel implementation for solving a self consistent problem as encountered in Hartree Fock or Density Functional Theory. The algorithm takes advantage of the sparsity of matrices through the use of local…
We extend the well-known theoretical treatment of the spontaneous symmetry breaking (SSB) in two-component systems, combining linear coupling and self-attractive nonlinearity, to a system in which the linear coupling competes with repulsive…
We propose a unified mixture sampler (UMS) that provides a universal estimation framework for nonlinear state-space models with "exp-exp" likelihood kernels. Unlike existing methods that require deriving new mixture approximations for each…