Related papers: QCMATH: Mathematica modules for electronic structu…
We present TopoTB, a software package written in the Mathematica language, designed to compute electronic structures, topological properties, and phase diagrams based on tight-binding models. TopoTB is user-friendly, with an interactive…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
We present a basic high-level structures used for developing quantum programming languages. The presented structures are commonly used in many existing quantum programming languages and we use quantum pseudo-code based on QCL quantum…
Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design. However, while recent algorithmic advancements such as…
Quantum computing systems rely on the principles of quantum mechanics to perform a multitude of computationally challenging tasks more efficiently than their classical counterparts. The architecture of software-intensive systems can empower…
Quantum computers have a potential for solving quantum chemistry problems with higher accuracy than classical computers. Quantum computing quantum Monte Carlo (QC-QMC) is a QMC with a trial state prepared in quantum circuit, which is…
Quantum Monte Carlo (QMC) methods deliver highly accurate electronic structure calculations but are computationally intensive. The quantum Monte Carlo kernel library (QMCkl) provides a modular, portable collection of high-performance…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and…
In this paper we explore the structure and applicability of the Distributed Measurement Calculus (DMC), an assembly language for distributed measurement-based quantum computations. We describe the formal language's syntax and semantics,…
As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a…
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculations on individual structures as well as on simple relations…
ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field…
Quantum computers are becoming a reality and numerous quantum computing applications with a near-term perspective (e.g., for finance, chemistry, machine learning, and optimization) and with a long-term perspective (e.g., for cryptography or…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Making quantum mechanical equations and concepts come to life through interactive simulation and visualization are commonplace for augmenting learning and teaching. However, graphical visualizations nearly always exhibit a set of hard-coded…
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…