Related papers: QCMATH: Mathematica modules for electronic structu…
This article introduces the Mathematica package \emph{HEPMath} which provides a number of utilities and algorithms for High Energy Physics computations in Mathematica. Its functionality is similar to packages like FormCalc or FeynCalc, but…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…
The quantum assembly language (QASM) is a popular intermediate representation used in many quantum compilation and simulation tools to describe quantum circuits. Currently, multiple different dialects of QASM are used in different quantum…
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles…
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…
We present TUNA, an open-source quantum chemistry program specifically designed for atoms and diatomic molecules. Within this narrow molecular domain, a broad and consistent set of electronic structure methods and calculation types is…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
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 purpose of this paper is to introduce Condensed-Matter-Laboratory (CML) application for simulating solids and nanostructures and calculating different properties of them by density functional theory and using Green's function theory in…
Quantum computing is a promising approach of computation that is based on equations from Quantum Mechanics. A simulator for quantum algorithms must be capable of performing heavy mathematical matrix transforms. The design of the simulator…
Quantum computing leverages the principles of quantum mechanics to perform computations far beyond the capabilities of classical systems, particularly in fields such as cryptography and optimization. However, current quantum programming…
This Mathematica 5.2 package~\footnote{QDENSITY is available at http://www.pitt.edu/~tabakin/QDENSITY} is a simulation of a Quantum Computer. The program provides a modular, instructive approach for generating the basic elements that make…
We introduce the language QML, a functional language for quantum computations on finite types. Its design is guided by its categorical semantics: QML programs are interpreted by morphisms in the category FQC of finite quantum computations,…
Mathematics has many useful properties for developing of complex software systems. One is that it can exactly describe a physical situation of the object or outcome of an action. Mathematics support abstraction and this is an excellent…
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),…
Languages, compilers, and computer-aided design tools will be essential for scalable quantum computing, which promises an exponential leap in our ability to execute complex tasks. LIQUi|> is a modular software architecture designed to…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including…
To move towards the utility era of quantum computing, many corporations have posed distributed quantum computing (DQC) as a framework for scaling the current generation of devices for practical applications. One of these applications is…