Fast and accurate quantum Monte Carlo for molecular crystals [PDF]
Proceedings of the National Academy of Sciences of the United States of America, 2018 Significance Computational approaches based on the fundamental laws of quantum mechanics are now integral to almost all materials design initiatives in academia and industry.
Andrea Zen +5 more
semanticscholar +1 more source
Fast and stable determinant quantum Monte Carlo
SciPost Physics Core, 2020 We assess numerical stabilization methods employed in fermion many-body quantum Monte Carlo simulations. In particular, we empirically compare various matrix decomposition and inversion schemes to gain control over numerical instabilities arising in ...
Carsten Bauer
doaj +1 more source
Clock Quantum Monte Carlo: an imaginary-time method for real-time quantum dynamics
, 2014 In quantum information theory, there is an explicit mapping between general unitary dynamics and Hermitian ground state eigenvalue problems known as the Feynman-Kitaev Clock.
Aspuru-Guzik, Alán, McClean, Jarrod R.
core +1 more source
Quantum self-learning Monte Carlo and quantum-inspired Fourier transform sampler
Physical Review Research, 2020 The self-learning metropolis-Hastings algorithm is a powerful Monte Carlo method that, with the help of machine learning, adaptively generates an easy-to-sample probability distribution for approximating a given hard-to-sample distribution.
Katsuhiro Endo +3 more
doaj +1 more source
Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method [PDF]
, 2017 The auxiliary‐field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time‐independent Schrödinger equation in atoms, molecules, solids, and a variety of model systems.
M. Motta, Shiwei Zhang
semanticscholar +1 more source
Phase Diagram of Hydrogen and a Hydrogen-Helium Mixture at Planetary Conditions by Quantum Monte Carlo Simulations. [PDF]
Physical Review Letters, 2017 Understanding planetary interiors is directly linked to our ability of simulating exotic quantum mechanical systems such as hydrogen (H) and hydrogen-helium (H-He) mixtures at high pressures and temperatures.
G. Mazzola, R. Helled, S. Sorella
semanticscholar +1 more source
Quantum Monte Carlo Methods for Astrophysical Applications
Frontiers in Physics, 2020 In recent years, new astrophysical observations have provided a wealth of exciting input for nuclear physics. For example, the observations of two-solar-mass neutron stars put strong constraints on possible phase transitions to exotic phases in strongly ...
Ingo Tews
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Clock factorized quantum Monte Carlo method for long-range interacting systems
SciPost Physics CoreSimulating long-range interacting systems is a challenging task due to its computational complexity that the computational effort for each local update is of order $\mathcal{O}(N)$, where $N$ is the size of the system.
Zhijie Fan, Chao Zhang, Youjin Deng
doaj +1 more source
Benchmarking quantum annealing dynamics: The spin-vector Langevin model
Physical Review Research, 2022 The classical spin-vector Monte Carlo (SVMC) model is a reference benchmark for the performance of a quantum annealer. Yet, as a Monte Carlo method, SVMC is unsuited for an accurate description of the annealing dynamics in real-time.
David Subires +4 more
doaj +1 more source
Liquid State of One-Dimensional Bose Mixtures: A Quantum Monte Carlo Study. [PDF]
Physical Review Letters, 2018 By using exact quantum Monte Carlo methods we calculate the ground-state properties of the liquid phase in one-dimensional Bose mixtures with contact interactions.
Luca Parisi +2 more
semanticscholar +1 more source