Related papers: Overcoming the Memory Bottleneck in Auxiliary Fiel…
We have implemented recently developed multiple-projector pseudopotentials into the planewave based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudopotentials can yield smaller planewave cut-offs while…
The crucial role that Ions Energy Distribution Function (IEDF) at the electrodes plays in plasma processing of semiconductor materials demands that this quantity be predicted with high accuracy and with low noise levels in any plasma…
Monte Carlo simulation techniques, like simulated annealing and parallel tempering, are often used to evaluate low-temperature properties and find ground states of disordered systems. Here we compare these methods using direct calculations…
This paper addresses two critical challenges in analog In-Memory Computing (IMC) systems that limit their scalability and deployability: the computational unreliability caused by stuck-at faults (SAFs) and the high compilation overhead of…
For optimal accuracy, auxiliary-field quantum Monte Carlo (AFQMC) requires trial states consisting of multiple Slater determinants. We develop an efficient algorithm to select the determinants from an AFQMC random walk eliminating the need…
Monte Carlo simulations of the Ising model play an important role in the field of computational statistical physics, and they have revealed many properties of the model over the past few decades. However, the effect of frustration due to…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…
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…
The exact and phaseless variants of Auxiliary-Field Quantum Monte Carlo (AFQMC) have been shown to be capable of producing accurate ground-state energies for a wide variety of systems including those which exhibit substantial electron…
Large-scale deep learning models are increasingly constrained by their immense energy consumption, limiting their scalability and applicability for edge intelligence. In-memory computing (IMC) offers a promising solution by addressing the…
We demonstrate an end-to-end workflow to model chemical reaction barriers with the quantum-classical auxiliary field quantum Monte Carlo (QC-AFQMC) algorithm with quantum tomography using matchgate shadows. The workflow operates within an…
We implement the phaseless auxiliary field quantum Monte Carlo method using the plane-wave based projector augmented wave method and explore the accuracy and the feasibility of applying our implementation to solids. We use a singular value…
Bond stretching mimics different levels of electron correlation and provides a challenging testbed for approximate many-body computational methods. Using the recently developed phaseless auxiliary-field quantum Monte Carlo (AF QMC) method,…
We present a method for calculating first-order response properties in phaseless auxiliary field quantum Monte Carlo (AFQMC) through the application of automatic differentiation (AD). Biases and statistical efficiency of the resulting…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling technique. We investigate molecules with H, N,…
The recent increase in dimensionality of data has thrown a great challenge to the existing dimensionality reduction methods in terms of their effectiveness. Dimensionality reduction has emerged as one of the significant preprocessing steps…
We formulate and characterize a new constraint for Auxiliary Field Quantum Monte Carlo (AFQMC) applicable for general fermionic systems, which allows for the accumulation of phase in the random walk but disallows walkers with a magnitude of…
Finite temperature auxiliary field-based Quantum Monte Carlo methods, including Determinant Quantum Monte Carlo (DQMC) and Auxiliary Field Quantum Monte Carlo (AFQMC), have historically assumed pivotal roles in the investigation of the…