相关论文: An extrapolation method for shell model calculatio…
Buckingham expansion is important for understanding molecular multipoles and (hyper)polarizabilities. In this study, we give a complete derivation of Buckingham expansion in the traced form using successive Taylor series. Based on such…
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
Shell-model calculations in a large model space are performed for _{\Lambda}^{16}O and_{\Lambda}^{17}O. Effective interactions with degrees of freedom of \Sigma in addition to \Lambda and nucleons are derived from hyperon-nucleon and…
Almost every numerical task can be cast as extrapolation with respect to the fidelity or tolerance parameters of a consistent numerical method. This perspective enables probabilistic uncertainty quantification and optimal experimental…
High-precision predictions of nuclear properties are a central objective of ab initio nuclear structure theory. However, state-of-the-art many-body methods rely on truncated model spaces to render the nuclear many-body problem tractable,…
Quantum Monte Carlo methods find fruitful application in large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in a fluctuating one-body field;…
The configuration-interaction shell model approach provides an attractive framework for the calculation of nuclear level densities in the presence of correlations, but the large dimensionality of the model space has hindered its application…
The shell model is the standard tool for addressing the canonical nuclear many-body problem of nonrelativistic nucleons interacting through a static potential. We discuss several of the uncontrolled approximations that are made in this…
The accuracy of the Heller's derivative rule to calculate the numerical weights associated with discretized energy spectrum is enhanced by Broad's extension which adds (N-1) more interpolating points to the original N points. The extension…
Direct numerical simulation of dynamical systems is of fundamental importance in studying a wide range of complex physical phenomena. However, the ever-increasing need for accuracy leads to extremely large-scale dynamical systems whose…
A novel approach to obtain the excitation spectrum of nuclei is presented as well as its proof-of-principle. The Monte Carlo Shell Model is extended so that the excitation spectrum can be calculated from its ground state with full of…
The purpose of the paper is to present a new pricing method for clean spread options, and to illustrate its main features on a set of numerical examples produced by a dedicated computer code. The novelty of the approach is embedded in the…
The shell model Monte Carlo (SMMC) method enables calculations in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods, and is particularly suitable for the calculation of level…
We obtain an expansion of the implicit weak discretization error for the target of stochastic approximation algorithms introduced and studied in [Frikha2013]. This allows us to extend and develop the Richardson-Romberg extrapolation method…
The shell model Monte Carlo (SMMC) approach provides a powerful method for the microscopic calculation of statistical and collective nuclear properties in model spaces that are many orders of magnitude larger than those that can be treated…
We introduce a particle-number reprojection method in the shell model Monte Carlo that enables the calculation of observables for a series of nuclei using a Monte Carlo sampling for a single nucleus. The method is used to calculate nuclear…
The performance of numerical micromagnetic models is limited by the demagnetizing field computation, which typically accounts for the majority of the computation time. For magnetization dynamics simulations explicit evaluation methods are…
In this contribution, a new framework for H2-optimal reduction of multiple-input, multiple- output linear dynamical systems by tangential interpolation is presented. The framework is motivated by the local nature of both tangential…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
We construct a reference benchmark set for atomic and molecular random-phase-approximation (RPA) correlation energies in a density functional theory (DFT) framework at the complete basis set limit. This set is used to evaluate the accuracy…