相关论文: ipie: A Python-based Auxiliary-Field Quantum Monte…

We describe an approach for many-body calculations with a finite-temperature, grand canonical ensemble formalism using auxiliary-field quantum Monte Carlo (AFQMC) with a self-consistent constraint to control the sign problem. The usual…

We accelerated an ab-initio molecular QMC calculation by using GPGPU. Only the bottle-neck part of the calculation is replaced by CUDA subroutine and performed on GPU. The performance on a (single core CPU + GPU) is compared with that on a…

We present efficient algorithms for using selected configuration interaction (sCI) trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC). These advancements, geared towards optimizing computational performance for…

We discuss the Auxiliary Field Quantum Monte Carlo (AFQMC) method applied to dilute neutron matter at finite temperatures. We formulate the discrete Hubbard-Stratonovich transformation for the interaction with finite effective range which…

We here apply the recently developed initiator density matrix quantum Monte Carlo (i-DMQMC) to a wide range of chemical environments using atoms and molecules in vacuum. i-DMQMC samples the exact density matrix of a Hamiltonian at finite…

The promise of quantum computing lies in harnessing programmable quantum devices for practical applications such as efficient simulation of quantum materials and condensed matter systems. One important task is the simulation of…

In this paper, we propose a novel end-to-end approach for AI-assisted code completion called Pythia. It generates ranked lists of method and API recommendations which can be used by software developers at edit time. The system is currently…

We compare several quantum phase estimation (QPE) protocols intended for early fault-tolerant quantum computers (EFTQCs) in the context of models of their implementations on a surface code architecture. We estimate the logical and physical…

A system-independent intermediate representation (IR) for pulse-level programming of quantum control systems is required to enable rapid development and reuse of quantum software across diverse platforms. In this work, we demonstrate the…

Thermalization of heavy quarks in the quark-gluon plasma (QGP) is one of the most promising phenomena for understanding the strong interaction. The energy loss and momentum broadening at low momentum can be well described by a stochastic…

The \emph{ab initio} path integral Monte Carlo (PIMC) method is one of the most successful methods in statistical physics, quantum chemistry and related fields, but its application to quantum degenerate Fermi systems is severely hampered by…

GMP-Featurizer is a lightweight, accurate, efficient, and scalable software package for calculating the Gaussian Multipole (GMP) features \cite{GMP} for a variety of atomic systems with elements across the periodic table. Starting from the…

Easy Parameter Inference in Cosmology (EPIC) is another Markov Chain Monte Carlo (MCMC) sampler for Cosmology. It is implemented in Python and provides Bayesian parameter inference and model comparison based on the Bayesian evidence. The…

In recent years, the number of hybrid algorithms that combine quantum and classical computations has been continuously increasing. These two approaches to computing can mutually enhance each others' performances thus bringing the promise of…

In this paper, we present a new version of the $i$QIST software package, which is capable of solving various quantum impurity models by using the hybridization expansion (or strong coupling expansion) continuous-time quantum Monte Carlo…

We present an extension of constrained-path auxiliary-field quantum Monte Carlo (CP-AFQMC) for the treatment of correlated electronic systems coupled to phonons. The algorithm follows the standard CP-AFQMC approach for description of the…

We present a Bayesian sampling algorithm called adaptive importance sampling or Population Monte Carlo (PMC), whose computational workload is easily parallelizable and thus has the potential to considerably reduce the wall-clock time…

The phaseless auxiliary-field quantum Monte Carlo (AF QMC) method [S. Zhang and H. Krakauer, Phys. Rev. Lett. 90, 136401 (2003)] is used to carry out a systematic study of the dissociation and ionization energies of second-row group 3A-7A…

Surface integral equation (SIE) methods are of great interest for the efficient electromagnetic modeling of various devices, from integrated circuits to antenna arrays. Existing acceleration algorithms for SIEs, such as the adaptive…

Applying quantum chemistry algorithms to large-scale systems requires substantial computational resources scaled with the system size and the desired accuracy. To address this, ByteQC, a fully-functional and efficient package for…