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We report all-electron and pseudopotential calculations of the ground-stateenergies of the neutral Ne atom and the Ne+ ion using the variational and diffusion quantum Monte Carlo (DMC) methods. We investigate different levels of…

材料科学 · 物理学 2008-01-03 N. D. Drummond , P. Lopez Rios , A. Ma , J. R. Trail , G. Spink , M. D. Towler , R. J. Needs

We propose a novel supervised learning method to optimize the kernel in the maximum mean discrepancy generative adversarial networks (MMD GANs), and the kernel support vector machines (SVMs). Specifically, we characterize a distributionally…

机器学习 · 计算机科学 2020-02-25 Masoud Badiei Khuzani , Liyue Shen , Shahin Shahrampour , Lei Xing

The magnitude of finite-size effects and Coulomb interactions in quantum Monte Carlo simulations of van der Waals interactions between weakly bonded benzene molecules are investigated. To that extent, two trial wave functions of the…

软凝聚态物质 · 物理学 2018-05-23 S. Azadi , T. D. Kühne

We analyze bias correction methods using jackknife, bootstrap, and Taylor series. We focus on the binomial model, and consider the problem of bias correction for estimating $f(p)$, where $f \in C[0,1]$ is arbitrary. We characterize the…

统计理论 · 数学 2020-06-17 Jiantao Jiao , Yanjun Han

This paper examines the precision of estimators of Quantile-Based Risk Measures (Value at Risk, Expected Shortfall, Spectral Risk Measures). It first addresses the question of how to estimate the precision of these estimators, and proposes…

风险管理 · 定量金融 2011-03-30 Kevin Dowd , John Cotter

Statistical models can involve implicitly defined quantities, such as solutions to nonlinear ordinary differential equations (ODEs), that unavoidably need to be numerically approximated in order to evaluate the model. The approximation…

统计计算 · 统计学 2024-09-16 Juho Timonen , Nikolas Siccha , Ben Bales , Harri Lähdesmäki , Aki Vehtari

Consider the class of Ensemble Square Root filtering algorithms for the numerical approximation of the posterior distribution of nonlinear Markovian signals partially observed with linear observations corrupted with independent measurement…

概率论 · 数学 2021-02-01 Theresa Lange , Wilhelm Stannat

We present a variational Monte Carlo algorithm for estimating the lowest excited states of a quantum system which is a natural generalization of the estimation of ground states. The method has no free parameters and requires no explicit…

计算物理 · 物理学 2024-09-04 David Pfau , Simon Axelrod , Halvard Sutterud , Ingrid von Glehn , James S. Spencer

Monte Carlo methods are widely used importance sampling techniques for studying complex physical systems. Integrating these methods with deep learning has significantly improved efficiency and accuracy in high-dimensional problems and…

无序系统与神经网络 · 物理学 2024-12-24 Yixiong Ren , Jianhui Zhou

Standard methods used for computing the dynamics of a quantum many-body system are the mean-field (MF) approximations such as the time-dependent Hartree-Fock (TDHF) approach. Even though MF approaches are quite successful, they suffer some…

核理论 · 物理学 2019-11-13 Ibrahim Ulgen , Bulent Yilmaz , Denis Lacroix

Besides using the laser beam, it is very tempting to directly testify the Bell inequality at high energy experiments where the spin correlation is exactly what the original Bell inequality investigates. In this work, we follow the proposal…

高能物理 - 唯象学 · 物理学 2011-03-31 Xi-Qing Hao , Hong-Wei Ke , Yi-Bing Ding , Peng-Nian Shen , Xue-Qian Li

We investigate popular resampling methods for estimating the uncertainty of statistical models, such as subsampling, bootstrap and the jackknife, and their performance in high-dimensional supervised regression tasks. We provide a tight…

Random batch algorithms are constructed for quantum Monte Carlo simulations. The main objective is to alleviate the computational cost associated with the calculations of two-body interactions, including the pairwise interactions in the…

计算物理 · 物理学 2020-09-01 Shi Jin , Xiantao Li

A recently proposed statistical theory of the mean fields associated with the ground and excited collective states of a generic many-body system is extended by increasing the dimensions of the P-space. In applying the new framework to…

核理论 · 物理学 2009-11-07 A. De Pace , A. Molinari

We calculate the linear and non-linear susceptibilities of periodic longitudinal chains of hydrogen dimers with different bond-length alternations using a diffusion quantum Monte Carlo approach. These quantities are derived from the changes…

化学物理 · 物理学 2015-05-14 Paolo Umari , Nicola Marzari

Quantum algorithms offer the potential for significant computational advantages; however, in many cases, it remains unclear how these advantages can be practically realized. Causal Set Theory is a discrete, Lorentz-invariant approach to…

量子物理 · 物理学 2025-06-25 Stuart Ferguson , Arad Nasiri , Petros Wallden

We introduce an exact Monte Carlo approach to the statistics of discrete quantum systems which does not rely on the standard fragmentation of the imaginary time, or any small parameter. The method deals with discrete objects, kinks,…

凝聚态物理 · 物理学 2009-10-28 N. V. Prokof'ev , B. V. Svistunov , I. S. Tupitsyn

The statistical properties of estimator using covariance matrix for the account of point-to-point correlations due to systematic errors are analyzed. It is shown that the covariance matrix estimator (CME) is consistent for the realistic…

高能物理 - 实验 · 物理学 2007-05-23 Alekhin Sergey

Clinical trials with longitudinal outcomes typically include missing data due to missed assessments or structural missingness of outcomes after intercurrent events handled with a hypothetical strategy. Approaches based on Bayesian random…

统计方法学 · 统计学 2022-03-21 Marcel Wolbers , Alessandro Noci , Paul Delmar , Craig Gower-Page , Sean Yiu , Jonathan W. Bartlett

Numerical approximation of the long time behavior of a stochastic differential equation (SDE) is considered. Error estimates for time-averaging estimators are obtained and then used to show that the stationary behavior of the numerical…

概率论 · 数学 2013-11-26 Jonathan C. Mattingly , Andrew M. Stuart , M. V. Tretyakov