Related papers: Quantum Chemistry Calculations using Energy Deriva…
Quantum computing promises to speed up some of the most challenging problems in science and engineering. Quantum algorithms have been proposed showing theoretical advantages in applications ranging from chemistry to logistics optimization.…
The iterative quantum phase estimation algorithm, applied to calculating the ground state energies of quantum chemical systems, is theoretically appealing in its wide scope of being able to handle both weakly and strongly correlated…
Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…
The Variational Quantum Algorithms (VQAs) are hybrid quantum-classical algorithms and they can be used in the Nosiy Intermadiate Scale Quantum (NISQ) devises. The Variational Quantum Eigensolver (VQE) was suggested as a first VQA. VQE is…
We present a relativistic quantum simulation framework for modeling hydrogen sulfide (H2S) decomposition relevant to hydrogen energy applications. The approach integrates Dirac-Coulomb relativistic quantum chemistry with the variational…
We demonstrate the simulation of a noncollinear molecule, e.g. H2O molecule using Variational Quantum Eigensolver (VQE) with high chemical accuracy. The 2D and 3D potential energy surface (PES) were reported. Taking advantage of the…
The ability to simulate a fermionic system on a quantum computer is expected to revolutionize chemical engineering, materials design, nuclear physics, to name a few. Thus, optimizing the simulation circuits is of significance in harnessing…
The article presents an introductory review of quantum algorithms for non-relativisitc as well as relativistic four component molecular energy calculations developed in past few years.
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computational challenge for electronic structure methods on classical…
The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem…
The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but…
The maturation of analytical derivative theory over the past few decades has enabled classical electronic structure theory to provide accurate and efficient predictions of a wide variety of observable properties. However, classical…
Recent research has shown that wavefunction evolution in real- and imaginary-time can generate quantum subspaces with significant utility for obtaining accurate ground state energies. Inspired by these methods, we propose combining quantum…
Feynmans ideas to employ quantum systems for simulating other quantum systems gave rise to quantum simulation. While current quantum computers are still prone to decoherence and rely on error correction, the development of hybrid algorithms…
The Variational Quantum Eigensolver (VQE) is a promising quantum algorithm for applications in chemistry within the Noisy Intermediate-Scale Quantum (NISQ) era. The ability for a quantum computer to simulate electronic structures with high…
Anharmonic potential quantum system play crucial role in physics as they provide a more realistic description of oscillatory phenomena, which often deviate from the idealized harmonic model. However, simulating such system on classical…
Variational quantum eigensolver (VQE) is demonstrated to be the promising methodology for quantum chemistry based on near-term quantum devices. However, many problems are yet to be investigated for this methodology, such as the influences…
Quantum computers have the potential to deliver speed-ups for solving certain important problems that are intractable for classical counterparts, making them a promising avenue for advancing modern computation. However, many quantum…