Related papers: BAGEL: Brilliantly Advanced General Electronic-str…
Electronic structure simulation (ESS) has been used for decades to provide quantitative scientific insights on an atomistic scale, enabling advances in chemistry, biology, and materials science, among other disciplines. Following standard…
This article reviews recent developments in multiresolution analysis which make it a powerful tool for the systematic treatment of the multiple length-scales inherent in the electronic structure of matter. Although the article focuses on…
To address the challenge of performance portability, and facilitate the implementation of electronic structure solvers, we developed the Basic Matrix Library (BML) and Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure…
We present Quantum MASALA, a compact package that implements different electronic structure methods in Python using the plane-wave basis. Within just 8100 lines of pure Python code, we have implemented Density Functional Theory (DFT),…
In this paper we present the Uppsala Quantum Chemistry package (UQUANTCHEM), a new and versatile computational platform with capabilities ranging from simple Hartree-Fock calculations to state of the art First principles Extended Lagrangian…
Binary code is pervasive, and binary analysis is a key task in reverse engineering, malware classification, and vulnerability discovery. Unfortunately, while there exist large corpora of malicious binaries, obtaining high-quality corpora of…
Computational chemistry is the leading application to demonstrate the advantage of quantum computing in the near term. However, large-scale simulation of chemical systems on quantum computers is currently hindered due to a mismatch between…
The quantum simulation kernel is an important subroutine appearing as a very long gate sequence in many quantum programs. In this paper, we propose Paulihedral, a block-wise compiler framework that can deeply optimize this subroutine by…
\pkg{multiplex} is a computer program that provides algebraic tools for the analysis of multiple network structures within the \proglang{R} environment. Apart from the possibility to create and manipulate multivariate data representing…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…
Many scientific computing problems can be reduced to Matrix-Matrix Multiplications (MMM), making the General Matrix Multiply (GEMM) kernels in the Basic Linear Algebra Subroutine (BLAS) of interest to the high-performance computing…
We introduce GAUCHE, a library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of probabilistic machine learning, affording particular advantages for uncertainty quantification and Bayesian optimisation.…
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several independent implementations of MBD with varying degree of…
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…
BioNetGen is an open-source software package for rule-based modeling of complex biochemical systems. Version 2.2 of the software introduces numerous new features for both model specification and simulation. Here, we report on these…
The classical simulation of quantum computers is in general a computationally hard problem. To emulate the behavior of realistic devices, it is sufficient to sample bitstrings from circuits. Recently, arXiv:2112.08499 introduced the…
We describe the \texttt{Imeall} package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
We introduce QuAlg, an open-source symbolic algebra package for quantum information. QuAlg supports working with qubit-states, qudit-states, fock-states and even wave-functions in infinite dimenional Hilbert spaces. States can have…