Related papers: Forte: A Suite of Advanced Multireference Quantum …
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we…
The quantum Monte Carlo methods represent a powerful and broadly applicable computational tool for finding very accurate solutions of the stationary Schroedinger equation for atoms, molecules, solids and a variety of model systems. The…
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
Learning exchange correlation functionals, used in quantum chemistry calculations, from data has become increasingly important in recent years, but training such a functional requires sophisticated software infrastructure. For this reason,…
We present solidfmm, a highly optimised C++ library for the solid harmonics as they are needed in fast multipole methods. The library provides efficient, vectorised implementations of the translation operations M2M, M2L, and L2L, and is…
crate2bib is a collection of tools designed to convert Rust crates hosted on crates.io into bibliography entries. It queries the server, extracts metadata from the given crate and also searches for possible CITATION.cff files within the…
Single molecule F\"orster resonance energy transfer (smFRET) is a powerful experimental technique for studying the properties of individual biological molecules in solution. However, as adoption of smFRET techniques becomes more widespread,…
The eT program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted implementations of ground and excited singlet states, as well as equation of motion…
There has been a lot of progress towards building NLP models that scale to multiple tasks. However, real-world systems contain multiple components and it is tedious to handle cross-task interaction with varying levels of text granularity.…
Latte (for LATent Tensor Evaluation) is a Python library for evaluation of latent-based generative models in the fields of disentanglement learning and controllable generation. Latte is compatible with both PyTorch and TensorFlow/Keras, and…
Literate programming - the bringing together of program code and natural language narratives - has become a ubiquitous approach in the realm of data science. This methodology is appealing as well for the domain of Density Functional Theory…
Evaluating outputs of large language models (LLMs) is challenging, requiring making -- and making sense of -- many responses. Yet tools that go beyond basic prompting tend to require knowledge of programming APIs, focus on narrow domains,…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
Finite (or Discrete) Fourier Transforms (FFT) are essential tools in engineering disciplines based on signal transmission, which is the case in most of them. FFT are related with circulant matrices, which can be viewed as group matrices of…
The connect-fill-run workflow paradigm, widely adopted in mature software engineering, accelerates collaborative development. However, computational chemistry, computational materials science, and computational biology face persistent…
We present the first version of the QEngine, an open-source C++ library for simulating and controlling ultracold quantum systems using optimal control theory (OCT). The most notable systems presented here are Bose-Einstein condensates,…
The application of the effective field theory (EFT) method to nuclear systems is reviewed. The roles of degrees of freedom, QCD symmetries, power counting, renormalization, and potentials are discussed. EFTs are constructed for various…