Related papers: Uquantchem: A versatile and easy to use Quantum Ch…
We report the quantum computing of reacting flows by simulating the Hamiltonian dynamics. The scalar transport equation for reacting flows is transformed into a Hamiltonian system, mapping the dissipative and non-Hermitian problem in…
Quantum programming techniques and software have advanced significantly over the past five years, with a majority focusing on high-level language frameworks targeting remote REST library APIs. As quantum computing architectures advance and…
Quantum computing will change the way we tackle certain problems. It promises to dramatically speed-up many chemical, financial, and machine-learning applications. However, to capitalize on those promises, complex design flows composed of…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
The emerging field of quantum computing has shown it might change how we process information by using the unique principles of quantum mechanics. As researchers continue to push the boundaries of quantum technologies to unprecedented…
Quantum computing holds great promise for surpassing the limits of classical devices in many fields. Despite impressive developments, however, current research is primarily focused on qubits. At the same time, quantum hardware based on…
Cutting edge classical computing today relies on a combination of CPU-based computing with a strong reliance on accelerators. In particular, high-performance computing (HPC) and machine learning (ML) rely heavily on acceleration via GPUs…
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…
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or scale. Yet the qubit counts and error rates…
Free energy calculations are at the heart of physics-based analyses of biochemical processes. They allow us to quantify molecular recognition mechanisms, which determine a wide range of biological phenomena from how cells send and receive…
Quantum computing, leveraging quantum phenomena like superposition and entanglement, is emerging as a transformative force in computing technology, promising unparalleled computational speed and efficiency crucial for engineering…
Quantum computing harnesses quantum laws of nature to enable new types of algorithms, not efficiently possible on traditional computers, that may lead to breakthroughs in crucial areas like materials science and chemistry. There is rapidly…
Quantum software tools for a wide variety of design tasks on and across different levels of abstraction are crucial in order to eventually realize useful quantum applications. This requires practical and relevant benchmarks for new software…
As quantum technologies transition from the research laboratory into commercial development, the opportunities for students to begin their careers in this new quantum industry are increasing. With these new career pathways, more and more…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
Accurate models for open quantum systems -- quantum states that have non-trivial interactions with their environment -- may aid in the advancement of a diverse array of fields, including quantum computation, informatics, and the prediction…
In this work we introduce Qumin, a novel quantum programming language with a focus on providing an easy to use, minimalist, high-level, and easily extensible platform for quantum programming. Qumin's design concentrates on encompassing the…
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major…
We introduce DeepQuantum, an open-source, PyTorch-based software platform for quantum machine learning and photonic quantum computing. This AI-enhanced framework enables efficient design and execution of hybrid quantum-classical models and…
To harness the power of quantum computing (QC) in the near future, tight and efficient integration of QC with high performance computing (HPC) infrastructure (both on the software (SW) and the hardware (HW) level) is crucial. This paper…