Related papers: Variance Reduction Result for a Projected Adaptive…
The two-dimensional Hubbard model is studied using the variational quantum Monte Carlo technique with Gutzwiller-type variational wave functions. In addition to the simple one-site correlated Gutzwiller wave function, we use a form with…
We analyze an adaptive boundary element method for the weakly-singular and hypersingular integral equations for the 2D and 3D Helmholtz problem. The proposed adaptive algorithm is steered by a residual error estimator and does not rely on…
We develop a quantum algorithm for estimating the free energy as well as the total Gibbs state of interacting quantum Coulomb gases and molecular systems in dimensions $d \in \{2,3\}$ at finite temperature. These systems lie beyond the…
This paper introduces the Metric-Free Natural Gradient (MFNG) algorithm for training Boltzmann Machines. Similar in spirit to the Hessian-Free method of Martens [8], our algorithm belongs to the family of truncated Newton methods and…
We derive the bias function that minimizes the statistical error of free energy differences calculated in work-biased fast-switching simulations. The optimum bias function is compared to other bias functions using a particle pulled through…
We introduce a new $hp$-adaptive strategy for self-adjoint elliptic boundary value problems that does not rely on using classical a posteriori error estimators. Instead, our approach is based on a generally applicable prediction strategy…
Equilibrium properties in statistical physics are obtained by computing averages with respect to Boltzmann-Gibbs measures, sampled in practice using ergodic dynamics such as the Langevin dynamics. Some quantities however cannot be computed…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
We propose an adaptive step size with an energy approach for a suitable class of preconditioned gradient descent methods. We focus on settings where the preconditioning is applied to address the constraints in optimization problems, such as…
In this paper, we describe a stochastic adaptive fast gradient descent method based on the mirror variant of similar triangles method. To our knowledge, this is the first attempt to use adaptivity in stochastic method. Additionally, a main…
Stochastic gradient descent with backpropagation is the workhorse of artificial neural networks. It has long been recognized that backpropagation fails to be a biologically plausible algorithm. Fundamentally, it is a non-local procedure --…
Gravity is the weakest force in nature, and the gravitational interactions with all standard model (SM) particles can be well described by perturbative expansions of the Einstein-Hilbert action as an effective theory, all the way up to…
We revisit a unified methodology for the iterative solution of nonlinear equations in Hilbert spaces. Our key observation is that the general approach from [Heid & Wihler, Math. Comp. 89 (2020), Calcolo 57 (2020)] satisfies an energy…
We describe a novel algorithm that learns a Hamiltonian from local expectations of its Gibbs state using the free energy variational principle. The algorithm avoids the need to compute the free energy directly, instead using efficient…
A new version of the convexification method is developed analytically and tested numerically for a 1-D coefficient inverse problem in the frequency domain. Unlike the previous version, this one does not use the so-called "tail function",…
This paper develops a flexible method for decreasing the variance of estimators for complex experiment effect metrics (e.g. ratio metrics) while retaining asymptotic unbiasedness. This method uses the auxiliary information about the…
Boltzmann-Gibbs measures generated by logarithmically correlated random potentials are multifractal. We investigate the abrupt change ("pre-freezing") of multifractality exponents extracted from the averaged moments of the measure - the…
In this paper, we compute the stationary states of the multicomponent phase-field crystal model by formulating it as a block constrained minimization problem. The original infinite-dimensional non-convex minimization problem is approximated…
Preconditioning is a crucial operation in gradient-based numerical optimisation. It helps decrease the local condition number of a function by appropriately transforming its gradient. For a convex function, where the gradient can be…
The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo, to explore complex free energy landscapes is severely hampered by the presence of kinetic bottlenecks. A large number of solutions have been proposed to…