Related papers: Precise Quantum Chemistry calculations with few Sl…
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…
Quantum simulation has begun to penetrate the field of quantum chemistry in hopes of efficiently calculating ground state energies and approximating real-time evolution. With modern research highlighting nonadiabatic dynamics, tunably…
Using the shift-operator technique, a compact formula for the Fourier transform of a product of two Slater-type orbitals located on different atomic centers is derived. The result is valid for arbitrary quantum numbers and was found to be…
An algorithm is proposed, analyzed, and tested experimentally for solving stochastic optimization problems in which the decision variables are constrained to satisfy equations defined by deterministic, smooth, and nonlinear functions. It is…
We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…
One of the key applications for quantum computers will be the simulation of other quantum systems that arise in chemistry, materials science, etc, in order to accelerate the process of discovery. It is important to ask: Can this be achieved…
In the variational approach to quantum statistics, a smearing formula describes efficiently the consequences of quantum fluctuations upon an interaction potential. The result is an effective classical potential from which the partition…
Quantum processing units boost entanglement at the level of hardware and enable physical simulations of highly correlated electron states in molecules and intermolecular chemical bonds. The variational quantum eigensolver provides a…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
Quantum computing has gained a lot of attention recently, and scientists have seen potential applications in this field using quantum computing for Cryptography and Communication to Machine Learning and Healthcare. Protein folding has been…
Recent advances in quantum computing devices have brought attention to hybrid quantum-classical algorithms like the Variational Quantum Eigensolver (VQE) as a potential route to practical quantum advantage in chemistry. However, it is not…
Obtaining accurate solutions to the Schr\"odinger equation is the key challenge in computational quantum chemistry. Deep-learning-based Variational Monte Carlo (DL-VMC) has recently outperformed conventional approaches in terms of accuracy,…
We present an efficient numerical method for computing Hamiltonian matrix elements between non-orthogonal Slater determinants, focusing on the most time-consuming component of the calculation that involves a sparse array. In the usual case…
Resource-efficient and high-precision approximate synthesis of quantum circuits expressed in the Clifford+T gate set is vital for Fault-Tolerant quantum computing. Efficient optimal methods are known for single-qubit RZ unitaries, otherwise…
By controlling coefficients and decaying order of time-decaying harmonic potentials, the velocity of a quantum particle is decelerated by the effect of harmonic potentials but the particle is non-trapping. In this paper, we consider the…
Determining quantum excited states is crucial across physics and chemistry but presents significant challenges for variational methods, primarily due to the need to enforce orthogonality to lower-energy states, often requiring…
Coupled cluster theory has had a momentous impact on the ab initio prediction of molecular properties, and remains a staple ingratiate in high-accuracy thermochemical model chemistries. However, these methods require inclusion of at least…
During the noisy intermediate-scale quantum (NISQ) era, quantum computational approaches refined to overcome the challenge of limited quantum resources are highly valuable. However, the accuracy of the molecular properties predicted by most…
Analytical and practical evidence indicates the advantage of quantum computing solutions over classical alternatives. Quantum-based heuristics relying on the variational quantum eigensolver (VQE) and the quantum approximate optimization…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…