Related papers: Overcoming the Memory Bottleneck in Auxiliary Fiel…
Hybrid light-matter polaritonic states have shown great promise for altering already known and enabling novel chemical reactions and controlling photophysical phenomena. This field has recently become one of the most prominent and active…
This work focuses on tackling the challenging but realistic visual task of Incremental Few-Shot Learning (IFSL), which requires a model to continually learn novel classes from only a few examples while not forgetting the base classes on…
We present an accurate numerical study of the equation of state of nuclear matter based on realistic nucleon--nucleon interactions by means of Auxiliary Field Diffusion Monte Carlo (AFDMC) calculations. The AFDMC method samples the spin and…
In simple ferromagnetic quantum Ising models characterized by an effective double-well energy landscape the characteristic tunneling time of path-integral Monte Carlo (PIMC) simulations has been shown to scale as the incoherent…
We present a systematically improvable tensor hypercontraction (THC) factorization based on interpolative separable density fitting (ISDF). We illustrate algorithmic details to achieve this within the framework of Becke's atom-centered…
Multi-fidelity modeling and learning are important in physical simulation-related applications. It can leverage both low-fidelity and high-fidelity examples for training so as to reduce the cost of data generation while still achieving good…
Kinetic equations model the position-velocity distribution of particles subject to transport and collision effects. Under a diffusive scaling, these combined effects converge to a diffusion equation for the position density in the limit of…
We report the first successful application of the {\it ab initio} quantum Monte Carlo (QMC) framework to a phonon dispersion calculation. A full phonon dispersion of diamond is successfully calculated at the variational Monte Carlo (VMC)…
The computational demand posed by applying multi-Slater determinant trials in phaseless auxiliary-field quantum Monte Carlo methods (MSD-AFQMC) is particularly significant for molecules exhibiting strong correlations. Here, we propose using…
Based on BFS model and using Monte Carlo simulation we confirms the de-alloying in immiscible Au/Ni(110) system, and the critical Au coverage when de-alloying happens is also consistent with experiments. At the same time our simulation show…
Bayesian model selection enables comparison and ranking of conceptual subsurface models described by spatial prior models, according to the support provided by available geophysical data. Deep generative neural networks can efficiently…
Quantum Monte Carlo (QMC) methods are one of the most important tools for studying interacting quantum many-body systems. The vast majority of QMC calculations in interacting fermion systems require a constraint to control the sign problem.…
The Multilevel Monte Carlo (MLMC) method has proven to be an effective variance-reduction statistical method for Uncertainty Quantification (UQ) in Partial Differential Equation (PDE) models, combining model computations at different levels…
Particle-based kinetic Monte Carlo simulations of neutral particles is one of the major computational bottlenecks in tokamak scrape-off layer simulations. This computational cost comes from the need to resolve individual collision events in…
Materials' microstructure strongly influences its performance and is thus a critical aspect in design of functional materials. Previous efforts on microstructure mediated design mostly assume isotropy, which is not ideal when material…
We develop a local correlation variant of auxiliary field quantum Monte Carlo (AFQMC) that is based on local natural orbitals (LNO-AFQMC). In LNO-AFQMC, independent AFQMC calculations are performed for each localized occupied orbital using…
A two-dimensional Ising model with nearest-neighbors ferromagnetic interactions is implemented in a Field Programmable Gate Array (FPGA) board.Extensive Monte Carlo simulations were carried out using an efficient hardware representation of…
Positron annihilation in solid state matter can be utilized to detect and identify open-volume defects. The momentum distribution of the annihilation radiation is an important observable in positron-based measurements, and can reveal…
We present three distinct examples where phaseless auxiliary-field Quantum Monte Carlo (ph-AFQMC) can be reliably performed with a single-determinant trial wavefunction with essential symmetry breaking. We first utilized essential…
A sustainable burn platform through inertial confinement fusion (ICF) has been an ongoing challenge for over 50 years. Mitigating engineering limitations and improving the current design involves an understanding of the complex coupling of…