Related papers: Approaching the Full Configuration Interaction Gro…
We consider the class of optimization problems arising from computationally intensive L1-regularized M-estimators, where the function or gradient values are very expensive to compute. A particular instance of interest is the L1-regularized…
We demonstrate a quasipolynomial-time deterministic approximation algorithm for the partition function of a Gibbs point process interacting via a finite-range stable potential. This result holds for all activities $\lambda$ for which the…
Neural network quantum states are a promising tool to analyze complex quantum systems given their representative power. It can however be difficult to optimize efficiently and effectively the parameters of this type of ansatz. Here we…
We consider the method of mappings for performing shape optimization for unsteady fluid-structure interaction (FSI) problems. In this work, we focus on the numerical implementation. We model the optimization problem such that it takes…
The Wigner localization is an electron phase at low densities when the electrons are sharply localized around equilibrium positions. The simulation of the Wigner localization phenomenon requires careful treatment of the many-body…
Conventional Full Waveform Inversion requires calculating the objective function to be minimized and construction a gradient using the whole property model, when is often the case where geoscientist are only interested in a local region. In…
The recent many-body expanded full configuration interaction (MBE-FCI) method is reviewed by critically assessing its advantages and drawbacks in the context of contemporary near-exact electronic structure theory. Besides providing a…
We present an approach that uses the doubly occupied configuration interaction (DOCI) wave function as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). DOCI is a seniority-zero method focused on electron…
In recent times, significant advancements have been made in delving into the optimization landscape of policy gradient methods for achieving optimal control in linear time-invariant (LTI) systems. Compared with state-feedback control,…
It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic states. However, optimizing a low-spin…
We investigate the dynamics of spontaneous fission in a configuration-interaction (CI) approach. In that formalism the decay rate is governed by an effective interaction coupling the ground-state configuration and a fission doorway…
In this paper we study stochastic quasi-Newton methods for nonconvex stochastic optimization, where we assume that noisy information about the gradients of the objective function is available via a stochastic first-order oracle (SFO). We…
While classical autonomous navigation systems can typically move robots from one point to another safely and in a collision-free manner, these systems may fail or produce suboptimal behavior in certain scenarios. The current practice in…
Full-waveform inversion (FWI) is a powerful geophysical imaging technique that infers high-resolution subsurface physical parameters by solving a non-convex optimization problem. However, due to limitations in observation, e.g., limited…
Algorithms for solving nonconvex, nonsmooth, finite-sum optimization problems are proposed and tested. In particular, the algorithms are proposed and tested in the context of an optimization problem formulation arising in semi-supervised…
We propose a conditional gradient framework for a composite convex minimization template with broad applications. Our approach combines smoothing and homotopy techniques under the CGM framework, and provably achieves the optimal…
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body…
Building on the discussion in PRA 93, 042510 (2016), we present a systematic derivation of gradient corrections to the kinetic-energy functional and the one-particle density, in particular for two-dimensional systems. We derive the leading…
We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and…
We extend the scope of full configuration interaction quantum Monte Carlo (FCIQMC) to be applied to coupled fermion-boson hamiltonians, alleviating the a priori truncation in boson occupation which is necessary for many other wave function…