Related papers: Uquantchem: A versatile and easy to use Quantum Ch…
We describe QWalk, a new computational package capable of performing Quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of…
Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…
Quantum computing exploits quantum phenomena such as superposition and entanglement to realize a form of parallelism that is not available to traditional computing. It offers the potential of significant computational speed-ups in quantum…
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…
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…
Numerical models of complex real-world phenomena often necessitate High Performance Computing (HPC). Uncertainties increase problem dimensionality further and pose even greater challenges. We present a parallelization strategy for…
Developing state-of-the-art classical simulators of quantum circuits is of utmost importance to test and evaluate early quantum technology and understand the true potential of full-blown error-corrected quantum computers. In the past few…
Quantum computing is a radical new paradigm for a technology that is capable to revolutionize information processing. Simulators of universal quantum computer are important for understanding the basic principles and operations of the…
The recent development of quantum computing, which uses entanglement, superposition, and other quantum fundamental concepts, can provide substantial processing advantages over traditional computing. These quantum features help solve many…
Quantum computing is a rapidly emerging and promising field that has the potential to revolutionize numerous research domains, including drug design, network technologies and sustainable energy. Due to the inherent complexity and divergence…
For decades, computational chemistry has been posited as one of the areas in which quantum computing would revolutionize. However, the algorithmic advantages that fault-tolerant quantum computers have for chemistry can be overwhelmed by…
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods…
Research in software engineering is essential for improving development practices, leading to reliable and secure software. Leveraging the principles of quantum physics, quantum computing has emerged as a new computational paradigm that…
With the birth of Noisy Intermediate Scale Quantum (NISQ) devices and the verification of "quantum supremacy" in random number sampling and boson sampling, more and more fields hope to use quantum computers to solve specific problems, such…
Quantum computing has made tremendous progress in recent years, providing potentialities for breaking the bottleneck of computing power in the field of scientific computing, like computational fluid dynamics. To reduce computational costs…
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,}…
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…
Numerous reports claim that quantum advantage, which should emerge as a direct consequence of the advent of quantum computers, will herald a new era of chemical research because it will enable scientists to perform the kinds of quantum…
Molecular quantum chemistry has seen enormous progress in the last few decades thanks to the more advanced and sophisticated numerical techniques and computing power. Following the recent interest in extending these capabilities to…
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…