Related papers: TREXIO: A File Format and Library for Quantum Chem…
OPENMMF is a numerical library designed to evaluate the Time-Evolution Operator of quantum systems with a discrete spectrum, and driven by an arbitrary combination of harmonic couplings. The time-evolution operator is calculated as a…
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…
Neutrino physics is one of the fundamental areas of research into the origins and properties of the Universe. Many experimental neutrino projects use sophisticated detectors to observe properties of these particles, and have turned to deep…
Quantum Phase Estimation is one of the most useful quantum computing algorithms for quantum chemistry and as such, significant effort has been devoted to designing efficient implementations. In this article, we introduce TFermion, a library…
Simulation is essential for developing quantum hardware and algorithms. However, simulating quantum circuits on classical hardware is challenging due to the exponential scaling of quantum state space. While factorized tensors can greatly…
Simulating electrified metal/water interfaces with explicit solvent under constant potential is essential for understanding electrochemical processes, yet remains prohibitively expensive with ab initio methods. We present TRECI, a…
With the applications of quantum computing becoming more and more widespread, finding ways that allow end users without experience in the field to apply quantum computers to solve their individual problems is becoming a crucial task.…
p$^\dagger$q is a C++ accelerated Python library designed to generate equations for many-body quantum chemistry methods and to realize proof-of-concept implementations of these equations for rapid prototyping. Central to this library is a…
Quantum computing holds the promise of solving problems intractable for classical computers, but practical large-scale quantum computation requires error correction to protect against errors. Fault-tolerant quantum computing (FTQC) enables…
Refactoring is a crucial technique for improving the efficiency and maintainability of software by restructuring its internal design while preserving its external behavior. While classical programs have benefited from various refactoring…
Non-Markovian dynamics arising from the strong coupling of a system to a structured environment is essential in many applications of quantum mechanics and emerging technologies. Deriving an accurate description of general quantum dynamics…
This paper introduces ChemGen, a software package that uses code generation to integrate multispecies thermodynamics and chemical kinetics into C+-based computational physics codes. ChemGen aims to make chemical kinetics more accessible in…
The NSF Workshop in Quantum Information and Computation for Chemistry assembled experts from directly quantum-oriented fields such as algorithms, chemistry, machine learning, optics, simulation, and metrology, as well as experts in related…
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,…
Due to the instrument's non-trivial resolution function, measurements on triple-axis spectrometers require extra care from the experimenter in order to obtain optimal results and to avoid unwanted spurious artefacts. We present a free and…
We propose a new file format named "H5MD" for storing molecular simulation data, such as trajectories of particle positions and velocities, along with thermodynamic observables that are monitored during the course of the simulation. H5MD…
Calcium is a C library for real and complex numbers in a form suitable for exact algebraic and symbolic computation. Numbers are represented as elements of fields $\mathbb{Q}(a_1,\ldots,a_n)$ where the extensions numbers $a_k$ may be…
Trimpack is a library of routines written in Fortran that allow to create unstructured triangular meshes in any domain and with an user-defined size distribution. The user must write a program that uses the elements of the library as if it…
Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We…
The Quantum Trajectories Method (QTM) is one of {the} frequently used methods for studying open quantum systems. { The main idea of this method is {the} evolution of wave functions which {describe the system (as functions of time). Then,}…