Related papers: Single-Hessian thawed Gaussian approximation: The …
We study the energy landscape near the ground state of a model of a single particle in a random potential with trivial topology. More precisely, we find the large dimensional limit of the Hessian spectrum at the global minimum of the…
In this paper, we propose a novel Gaussian process-based moving horizon estimation (MHE) framework for unknown nonlinear systems. On the one hand, we approximate the system dynamics by the posterior means of the learned Gaussian processes…
Vibrationally resolved spectra provide a stringent test of the accuracy of theoretical calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved…
The self-consisted harmonic approximation (SCHA) allows the computation of free energy of anharmonic crystals considering both quantum and thermal fluctuations. Recently, a stochastic implementation of the SCHA has been developed, tailored…
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…
This work introduces the nested-set Hessian approximation, a second-order approximation method that can be used in any derivative-free optimization routine that requires such information. It is built on the foundation of the generalized…
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…
Hagedorn functions are carefully constructed generalizations of Hermite functions to the setting of many-dimensional squeezed and coupled harmonic systems. Wavepackets formed by superpositions of Hagedorn functions have been successfully…
We derive new approximations for quintessence solutions that are simpler and an order of magnitude more accurate than anything available in the literature, which from an observational perspective \emph{makes numerical calculations…
An extrapolation method in shell model calculations with deformed basis is presented, which uses a scaling property of energy and energy variance for a series of systematically approximated wave functions to the true one. Such approximated…
The numerical solution of the many-body problem of interacting electrons and ions is a key challenge in condensed matter physics, chemistry, and materials science. Traditional methods to solve the multi-component quantum Hamiltonian are…
We describe a modified form of Smoothed Particle Hydrodynamics (SPH) in which the specific thermal energy equation is based on a compatibly differenced formalism, guaranteeing exact conservation of the total energy. We compare the errors…
We develop a truncated Hamiltonian method to investigate the dynamics of the $(1+1)d~\phi^4$ theory following quantum quenches. The results are compared to two different semi-classical approaches, the self-consistent Gaussian approximation…
We show how to construct an effective Hamiltonian whose dimension scales linearly with system size, and whose eigenvalues systematically approximate the excitation energies of GW theory. This is achieved by rigorously expanding the…
We introduce a new scalable approximation for Gaussian processes with provable guarantees which hold simultaneously over its entire parameter space. Our approximation is obtained from an improved sample complexity analysis for sparse…
Rue and Held (2005) proposed a method for efficiently computing the Gaussian likelihood for stationary Markov random field models, when the data locations fall on a complete regular grid, and the model has no additive error term. The…
This paper proposes a novel Hessian approximation for Maximum a Posteriori estimation problems in robotics involving Gaussian mixture likelihoods. Previous approaches manipulate the Gaussian mixture likelihood into a form that allows the…
We consider a computational problem where the goal is to approximate the maximum eigenvalue of a two-local Hamiltonian that describes Heisenberg interactions between qubits located at the vertices of a graph. Previous work has shed light on…
The static energy encodes all possible information about the thermodynamics and potential energy (and all related forces) of stratified geophysical fluids. In this paper, we develop a systematic methodology, called static energy…
We solve the quantum constraint equations of the Lemaitre-Tolman-Bondi model in a semiclassical approximation in which an expansion is performed with respect to the Planck length. We recover in this way the standard expression for the…