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Eigenvalues of the Hermitian Wilson-Dirac operator are of special interest in several lattice QCD simulations, e.g., for noise reduction when evaluating all-to-all propagators. In this paper we present a Davidson-type eigensolver that…
We consider two perturbative schemes to calculate excitation energies, each employing the Kohn-Sham Hamiltonian as the unperturbed system. Using accurate exchange-correlation potentials generated from essentially exact densities and their…
Quantum computing can be used to speed up the simulation time (more precisely, the number of queries of the algorithm) for physical systems; one such promising approach is the Hamiltonian simulation (HS) algorithm. Recently, it was proven…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
High-dimensional fractional reaction-diffusion equations have numerous applications in the fields of biology, chemistry, and physics, and exhibit a range of rich phenomena. While classical algorithms have an exponential complexity in the…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…
We present results on the accurate one-dimensional (1D) modeling of simple atomic and molecular systems excited by strong laser fields. We use atomic model potentials that we derive from the corrections proposed earlier using the reduced…
Time-dependent quantum chemical methods coupled to Gaussian basis sets are gaining popularity in modeling the electron dynamics of atoms and molecules interacting with intense laser fields. Two approaches most widely used for this purpose,…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report…
In recent years, energy correlators have emerged as powerful observables for probing the fragmentation dynamics of high-energy collisions. We introduce the first numerical strategy for calculating energy correlators using the Hamiltonian…
Solving interacting multi-particle systems is a central challenge in quantum chemistry and condensed matter physics. In this work, we investigate the computation of ground states and ground-state energies for the He-H+ and H2O molecules…
Linear response (LR) is an important tool in the computational chemist's toolbox. It is therefore no surprise that the emergence of quantum computers has led to a quantum version, quantum LR (qLR). However, the current quantum era of…
We develop a computationally and numerically efficient method to calculate binding energies and corresponding wave functions of quantum mechanical three-body problems in low dimensions. Our approach exploits the tensor structure of the…
The simulation of electronic systems is an anticipated application for quantum-centric computers, i.e. heterogeneous architectures where classical and quantum processing units operate in concert. An important application is the computation…
Variational quantum algorithms are emerging as promising candidates for near-term practical applications of quantum information processors, in the field of quantum chemistry. We implement the variational quantum eigensolver algorithm to…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
Time-dependent response theories are foundational to the development of algorithms that determine quantum properties of electronic excited states of molecules and periodic systems. They are employed in wave-function, density-functional, and…