Related papers: Quantum statistics from classical simulations via …
To take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R. P. Feynman. However, the huge computation time required for…
The computational complexity of simulating quantum many-body systems generally scales exponentially with the number of particles. This enormous computational cost prohibits first principles simulations of many important problems throughout…
A quantum system coupled to a bath at some fixed, finite temperature converges to its Gibbs state. This thermalization process defines a natural, physically-motivated model of quantum computation. However, whether quantum computational…
Systems in thermal equilibrium at non-zero temperature are described by their Gibbs state. For classical many-body systems, the Metropolis-Hastings algorithm gives a Markov process with a local update rule that samples from the Gibbs…
Pretrained diffusion models provide powerful learned priors, but in scientific sampling the target distribution often depends on physical context that is not fully represented by one generative model. We introduce Generative Gibbs for…
Path Integral Molecular Dynamics (PIMD) is a well established simulation technique to compute exact equilibrium properties for a quantum system using classical trajectories in an extended phase space. Standard PIMD simulations are…
Path integral molecular dynamics (PIMD), which maps a quantum particle onto a fictitious classical system of ring polymers and propagates the "beads" of this extended classical system using molecular dynamics, is widely used to capture…
Efficient sampling from a classical Gibbs distribution is an important computational problem with applications ranging from statistical physics over Monte Carlo and optimization algorithms to machine learning. We introduce a family of…
Classical Markov Chain Monte Carlo methods have been essential for simulating statistical physical systems and have proven well applicable to other systems with many degrees of freedom. Motivated by the statistical physics origins, Chen,…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
Vibrational spectra of condensed and gas-phase systems containing light nuclei are influenced by their quantum-mechanical behaviour. The quantum dynamics of light nuclei can be approximated by the imaginary time path integral (PI)…
Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance on multiple software packages often limit their applicability…
This paper discusses a classical simulation to compute the partition function (or free energy) of generic one-dimensional quantum many-body systems. Many numerical methods have previously been developed to approximately solve…
Classical and path integral molecular dynamics (PIMD) simulations are used to study alpha-quartz and beta-quartz in a large range of temperatures at zero external stress. PIMD account for quantum fluctuations of atomic vibrations, which can…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…
The classical simulation of quantum dynamics plays an important role in our understanding of quantum complexity, and in the development of quantum technologies. Efficient techniques such as those based on the Gottesman-Knill theorem for…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
The geometric phase (GP) is a fundamental quantum effect arising from conical intersections (CIs), with profound consequences for vibronic energy levels. Standard imaginary-time path integral molecular dynamics (PIMD) based on the…
Motivated by applications of quantum computers in Gibbs sampling from continuous real-valued functions, we ask whether such algorithms can provide practical advantages for machine learning models trained on classical data and seek measures…
We show how the path-integral formulation of quantum statistical mechanics can be used to construct practical {\em ab initio} techniques for computing the chemical potential of molecules adsorbed on surfaces, with full inclusion of quantum…