Related papers: Overcoming the Memory Bottleneck in Auxiliary Fiel…
We apply diffusion quantum Monte Carlo (DMC) to a broad set of solids, benchmarking the method by comparing bulk structural properties (equilibrium volume and bulk modulus) to experiment and DFT based theories. The test set includes…
Cosmological hydrodynamic simulations can accurately predict the properties of the intergalactic medium (IGM), but only under the condition of retaining high spatial resolution necessary to resolve density fluctuations in the IGM. This…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…
Despite their exceptional flexibility and popularity, the Monte Carlo methods often suffer from slow mixing times for challenging statistical physics problems. We present a general strategy to overcome this difficulty by adopting ideas and…
The basic idea of fast Monte Carlo (MC) simulations is to perform particle-based MC simulations with the excluded-volume interactions modeled by "soft" repulsive potentials that allow particle overlapping. This gives much faster system…
With the developed "extended Monte Calro" (EMC) algorithm, we have studied the depinning transition in Ising-type lattice models by extensive numerical simulations, taking the random-field Ising model with a driving field and the driven…
Iterative Monte Carlo algorithm has been constructed and tested for quantification of X-ray fluorescence analysis in order to determine the atomic composition of solid materials. The calculation model uses simulation code MCNP6 that…
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…
High-dimensional integration with respect to complex target measures remains a fundamental challenge in computational science. While Flow Matching (FM) offers a powerful paradigm for constructing continuous-time transport maps, its…
In this thesis, I discuss the use of the Auxiliary Field Diffusion Monte Carlo method to compute the ground state of nuclear Hamiltonians, and I show several applications to interesting problems both in nuclear physics and in nuclear…
We develop a method for calculating the fundamental electronic gap of semiconductors and insulators using grand canonical Quantum Monte Carlo simulations. We discuss the origin of the bias introduced by supercell calculations of finite size…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Markov Chain Monte Carlo (MCMC) underlies both statistical physics and combinatorial optimization, but mixes slowly near critical points and in rough landscapes. Parallel Tempering (PT) improves mixing by swapping replicas across…
We present a highly scalable, MPI-parallelized framework for reconstructing the initial cosmic density field, designed to meet the computational demands of next-generation cosmological simulations, particularly the upcoming ELUCID-DESI…
Photon counting detectors (PCDs) offer promising advancements in computed tomography (CT) imaging by enabling the quantification and 3D imaging of contrast agents and tissue types through multi-energy projections. However, the accuracy of…
Building a sustainable burn platform in inertial confinement fusion (ICF) requires an understanding of the complex coupling of physical processes and the effects that key experimental design changes have on implosion performance. While…
The chromium dimer (Cr2) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve, is emblematic of the competing…
Spin-orbit coupling (SOC) is incorporated into the phaseless plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. This integration is implemented using optimized multiple-projector norm-conserving pseudopotentials, which…
We present a method that optimizes the aspect ratio of a spatially anisotropic quantum lattice model during the quantum Monte Carlo simulation, and realizes the virtually isotropic lattice automatically. The anisotropy is removed by using…
We report on the most recent applications of the Auxiliary Field Diffusion Monte Carlo (AFDMC) method. The equation of state (EOS) for pure neutron matter in both normal and BCS phase and the superfluid gap in the low--density regime are…