Related papers: Spin-Flip Unitary Coupled Cluster Method: Toward A…
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 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…
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous…
The performance of quantum algorithms for eigenvalue problems, such as computing Hamiltonian spectra, depends strongly on the overlap of the initial wavefunction and the target eigenvector. In a basis of Slater determinants, the…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such…
We demonstrate the use of the Variational Quantum Eigensolver (VQE) to simulate solid state crystalline materials. We adapt the Unitary Coupled Cluster ansatz to periodic boundary conditions in real space and momentum space representations…
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems.…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
We present our successful implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) for electronic and bosonic amplitudes, covering both individual and mixed excitation processes…
Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Interacting spin systems in solids underpin a wide range of quantum technologies, from quantum sensors and single-photon sources to spin-defect-based quantum registers and processors. We develop a quantum-computer-aided framework for…
We present a quantum linear response (qLR) approach within an active-space framework for computing indirect nuclear spin-spin coupling constants, a key ingredient in NMR spectra predictions. The method employs the unitary coupled cluster…
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also…
In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature of the similarity transformed Hamiltonian matrix in combination with CC…
We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the regime of quantum computing. We test the resulting…
In this paper, we report on the implementation of the EOM spin-flip (SF), ionization-potential (IP) and electron-affinity (EA) coupled cluster singles doubles (CCSD) methods for atoms and molecules in strong magnetic fields for energies as…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…