Related papers: PyQMC: an all-Python real-space quantum Monte Carl…
Polaron tunneling is a prominent example of a problem characterized by different energy scales, for which the standard quantum Monte Carlo methods face a slowdown problem. We propose a new quantum-tunneling Monte Carlo (QTMC) method which…
QwaveMPS is an open-source Python library for simulating one-dimensional quantum many-body waveguide systems using matrix product states (MPS). It provides a user-friendly interface for constructing, evolving, and analyzing quantum states…
Path integral Monte Carlo (PIMC) simulations have become an important tool for the investigation of the statistical mechanics of quantum systems. I discuss some of the history of applying the Monte Carlo method to non-relativistic quantum…
Monte Carlo and Quasi-Monte Carlo methods present a convenient approach for approximating the expected value of a random variable. Algorithms exist to adaptively sample the random variable until a user defined absolute error tolerance is…
Permutational Quantum Computing (PQC) [\emph{Quantum~Info.~Comput.}, \textbf{10}, 470--497, (2010)] is a natural quantum computational model conjectured to capture non-classical aspects of quantum computation. An argument backing this…
Electronic structure of the manganese oxide solid is studied by the quantum Monte Carlo (QMC) methods. The trial wavefunctions are built using orbitals from unrestricted Hartree-Fock and Density Functional Theory, and the electron-electron…
We present PyOECP, a Python-based flexible open-source software for estimating and modeling the complex permittivity obtained from the open-ended coaxial probe (OECP) technique. The transformation of the measured reflection coefficient to…
This is the manual of the first version of QEDtool, an object-oriented Python package that performs numerical quantum electrodynamics calculations, with focus on full state reconstruction in the internal degrees of freedom, correlations and…
ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2023, 19(1): 109-121]. This paper outlines the improved modularity…
We present PyFLOSIC, an open-source, general-purpose Python implementation of the Fermi-L\"owdin orbital self-interaction correction (FLO-SIC), which is based on the Python simulation of chemistry frame-work (PySCF) electronic structure and…
We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and available at \url{https://github.com/LCPQ/qcmath}. This…
We explore different ways of incorporating accurate trial wave functions into free projection auxiliary field quantum Monte Carlo (fp-AFQMC). Trial states employed include coupled cluster singles and doubles, multi-Slater, and symmetry…
We present a quantum Monte Carlo algorithm for the simulation of general quantum and classical many-body models within a single unifying framework. The algorithm builds on a power series expansion of the quantum partition function in its…
QAssemble is a pure-Python package for the quantum many-body problem. It implements various functional approaches, such as tight-binding, Hartree-Fock, and GW approximations within a unified object-oriented architecture. Each physical…
A simple Monte Carlo (MC) algorithm for the simulation of the passage of low-energy gamma rays and electrons through any material medium is presented. The algorithm includes several approximations that accelerate the simulation while…
In this paper, we introduce Pysimfrac, a open-source python library for generating 3-D synthetic fracture realizations, integrating with fluid simulators, and performing analysis. Pysimfrac allows the user to specify one of three fracture…
Quantum Computing (QC) refers to an emerging paradigm that inherits and builds with the concepts and phenomena of Quantum Mechanic (QM) with the significant potential to unlock a remarkable opportunity to solve complex and computationally…
We introduce QICS (Quantum Information Conic Solver), an open-source primal-dual interior point solver fully implemented in Python, which is focused on solving optimization problems arising in quantum information theory. QICS has the…
The open-source PyNX toolkit [Favre-Nicolin et al (2011) arXiv:1010.2641, Mandula et al (2016)] has been extended to provide tools for coherent X-ray imaging data analysis and simulation. All calculations can be executed on graphical…
Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. We investigate the compatibility, strengths and weaknesses of two such methods, namely, diffusion Monte Carlo (DMC) and…