Related papers: Krylov Subspace Method for Molecular Dynamics Simu…
Simulating the nonequilibrium dynamics of thermal states is a fundamental problem across scales from high energy to condensed matter physics. Quantum computers may provide a way to solve this problem efficiently. Preparing a thermal state…
We investigate the propagation of acoustic singular surfaces, specifically, linear shock waves and nonlinear acceleration waves, in a class of inhomogeneous gases whose ambient mass density varies exponentially. Employing the mathematical…
Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended Lagrangian Born-Oppenheimer molecular dynamics, including…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or be…
We propose a block Krylov subspace version of the GCRO-DR method proposed in [Parks et al.; SISC 2005], which is an iterative method allowing for the efficient minimization of the the residual over an augmented Krylov subspace. We offer a…
Energy spectroscopy is a powerful tool with diverse applications across various disciplines. The advent of programmable digital quantum simulators opens new possibilities for conducting spectroscopy on various models using a single device.…
Performing Bayesian inference on large spatio-temporal models requires extracting inverse elements of large sparse precision matrices for marginal variances, as well as estimating model hyperparameters. Although direct matrix factorizations…
This paper presents a new algorithm KIOPS for computing linear combinations of $\varphi$-functions that appear in exponential integrators. This algorithm is suitable for large-scale problems in computational physics where little or no…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
We analyze the properties of Krylov state complexity in qubit dynamics, considering a single qubit and a qubit pair. A geometrical picture of the Krylov complexity is discussed for the single-qubit case, whereas it becomes non-trivial for…
Subspace recycling iterative methods and other subspace augmentation schemes are a successful extension to Krylov subspace methods in which a Krylov subspace is augmented with a fixed subspace spanned by vectors deemed to be helpful in…
Accurate calculations of the spectral density in a strongly correlated quantum many-body system are of fundamental importance to study its dynamics in the linear response regime. Typical examples are the calculation of inclusive and…
The generalized density matrix (GDM) method is used to calculate microscopically the parameters of the collective Hamiltonian. Higher order anharmonicities are obtained consistently with the lowest order results, the mean field…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
Bilevel optimization, with broad applications in machine learning, has an intricate hierarchical structure. Gradient-based methods have emerged as a common approach to large-scale bilevel problems. However, the computation of the…
A new method for calculation of shell model intrinsic density matrices, defined as two-particle density matrices integrated over the centre-of-mass position vector of two last particles and complemented with isospin variables, has been…
In this work, we investigate the Krylov complexity in quantum optical systems subject to time--dependent classical external fields. We focus on various interacting quantum optical models, including a collection of two--level atoms, photonic…
The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant…