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In this article, we present a method for computing accurate and scalable nuclear forces within the phaseless auxiliary-field quantum Monte Carlo (AFQMC) framework. Our approach leverages automatic differentiation of the energy functional to…

Chemical Physics · Physics 2026-02-16 Jo S. Kurian , Ankit Mahajan , Sandeep Sharma

The use of the probabilistic approach to solve inverse problems is becoming more popular in the geophysical community, thanks to its ability to address nonlinear forward problems and to provide uncertainty quantification. However, such…

Geophysics · Physics 2023-11-13 Andrea Zunino , Lars Gebraad , Alessandro Ghirotto , Andreas Fichtner

Accurate ab initio calculations are of fundamental importance in physics, chemistry, biology, and materials science, which have witnessed rapid development in the last couple of years with the help of machine learning computational…

Chemical Physics · Physics 2022-10-27 Yubing Qian , Weizhong Fu , Weiluo Ren , Ji Chen

In recent years Quantum Monte Carlo techniques provided to be a valuable tool to study strongly interacting Fermi gases at zero temperature. We have used QMC methods to investigate several properties of the two-components Fermi gas at…

Quantum Gases · Physics 2015-06-18 Stefano Gandolfi

Compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Typically, these wave functions consist of a sum of a small number of Slater determinants multiplied by a Jastrow factor. In this paper we study the…

Condensed Matter · Physics 2009-10-30 Chien-Jung Huang , C. J. Umrigar , M. P. Nightingale

Pressure Field Contact (PFC) was recently introduced as a method for detailed modeling of contact interface regions at rates much faster than elasticity-theory models, while at the same time predicting essential trends and capturing rich…

Computational Engineering, Finance, and Science · Computer Science 2022-06-10 Joseph Masterjohn , Damrong Guoy , John Shepherd , Alejandro Castro

Normal contact behaviour between non adhesive fractal rough particles is studied using a finite element method (FEM). A series of spherical grain surfaces with distinguished roughness features are generated by means of Spherical Harmonics.…

Materials Science · Physics 2022-07-14 Deheng Wei , Chongpu Zhai , Dorian A. H. Hanaor , Yixiang Gan

A key challenge in contact-rich dexterous manipulation is the need to jointly reason over geometry, kinematic constraints, and intricate, nonsmooth contact dynamics. End-to-end visuomotor policies bypass this structure, but often require…

Robotics · Computer Science 2026-01-26 Zhixian Xie , Yu Xiang , Michael Posa , Wanxin Jin

The contact of solids with rough surfaces plays a fundamental role in physical phenomena such as friction, wear, sealing, and thermal transfer. However, its simulation is a challenging problem due to surface asperities covering a wide range…

Soft Condensed Matter · Physics 2019-04-16 Lucas Frérot , Marc Bonnet , Jean-François Molinari , Guillaume Anciaux

The Worldvolume Hybrid Monte Carlo (WV-HMC) method [arXiv:2012.08468] is an efficient algorithm for addressing the numerical sign problem at moderate computational cost. It mitigates the sign problem while avoiding the ergodicity issues…

Strongly Correlated Electrons · Physics 2026-05-15 Masafumi Fukuma , Yusuke Namekawa

In many learning settings, it is beneficial to augment the main features with pairwise interactions. Such interaction models can be often enhanced by performing variable selection under the so-called strong hierarchy constraint: an…

Machine Learning · Statistics 2020-07-15 Hussein Hazimeh , Rahul Mazumder

This article presents a new force model for performing quantitative simulations of dense granular materials. Interactions between multiple contacts (MC) on the same grain are explicitly taken into account. Our readily applicable method…

Soft Condensed Matter · Physics 2018-10-22 Nicolas Brodu , Joshua A. Dijksman , Robert P. Behringer

Simulating long-range interacting systems is a challenging task due to its computational complexity that the computational effort for each local update is of order $\cal{O}$$(N)$, where $N$ is the size of system. Recently, a technique,…

Computational Physics · Physics 2025-11-14 Zhijie Fan , Chao Zhang , Youjin Deng

The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible,…

Soft Condensed Matter · Physics 2012-07-18 Stefan Schnabel , Michael Bachmann , Wolfhard Janke

A method is proposed for determining the line tension, which is the main physical characteristic of a three-phase contact region, by Monte-Carlo (MC) simulations. The key idea of the proposed method is that if a three-phase equilibrium…

Statistical Mechanics · Physics 2009-11-10 Yuri Djikaev

Space filling designs are central to studying complex systems in various areas of science. They are used for obtaining an overall understanding of the behaviour of the response over the input space, model construction and uncertainty…

Methodology · Statistics 2016-08-10 Shirin Golchi , Jason L. Loeppky

Humans can exploit contacts anywhere on their body surface to manipulate large and heavy items, objects normally out of reach or multiple objects at once. However, such manipulation through contacts using the whole surface of the body…

Robotics · Computer Science 2025-03-17 Victor Leve , João Moura , Namiko Saito , Steve Tonneau , Sethu Vijayakumar

We develop a formalism to directly evaluate the matrix of force constants within a Quantum Monte Carlo calculation. We utilize the matrix of force constants to accurately relax the positions of atoms in molecules and determine their…

Computational Physics · Physics 2020-04-06 Yu Yang Fredrik Liu , Bartholomew Andrews , Gareth J. Conduit

This paper represents a sequel to the previous one, where numerical solution of a quasistatic contact problem is considered for an elastic body in frictional contact with a moving foundation. The model takes into account wear of the contact…

Numerical Analysis · Mathematics 2019-05-15 Danfu Han , Weimin Han , Michal Jureczka , Anna Ochal

This article presents computationally efficient algorithms for modeling two special cases of rigid contact---contact with only viscous friction and contact without slip---that have particularly useful applications in robotic locomotion and…

Robotics · Computer Science 2015-04-06 Evan Drumwright
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