相关论文: A new and efficient implementation of CC3

We present improved quantum circuit for modular exponentiation of a constant, which is the most expensive operation in Shor's algorithm for integer factorization. While previous work mostly focuses on minimizing the number of qubits or the…

We report the first study using active-orbital-based and adaptive CC($P$;$Q$) approaches to describe excited electronic states. These CC($P$;$Q$) methodologies are applied, alongside their completely renormalized (CR) coupled-cluster (CC)…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

We present an implementation of relativistic ionization-potential (IP) equation-of-motion coupled-cluster (EOMCC) with up to 3-hole--2-particle (3h2p) excitations that makes use of the molecular mean-field exact two-component (mmfX2C)…

Ge/Si structures with vertically stacked quantum dots are simulated to implement the basic elements of a quantum computer for operation with electron spin states. Elastic-strain fields are simulated using the conjugate gradient method and…

We present a perturbative triples correction to the relativistic quadratic unitary coupled cluster singles and doubles (qUCCSD) method, denoted as qUCCSD[T]. The method builds upon the Hermitian structure of the unitary ansatz and employs a…

The quantum-computational cost of determining ground state energies through quantum phase estimation depends on the overlap between an easily preparable initial state and the targeted ground state. The Van Vleck orthogonality catastrophe…

In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…

We propose quantum algorithms for projective ground-state preparation and calculations of the many-body Green's functions directly in frequency domain. The algorithms are based on the linear combination of unitary (LCU) operations and…

Estimating the ground state energy of a multiparticle system with relative error $\e$ using deterministic classical algorithms has cost that grows exponentially with the number of particles. The problem depends on a number of state…

The d+N systems are studied in a three-body model, using phenomenological N-N interactions. The scattering matrices are calculated by using the Kohn-Hulthen variational method. Then, they are analytically continued to complex energies and…

We compute the electric dipole polarizability of 48Ca with an increased precision by including more correlations than in previous studies. Employing the coupled-cluster method we go beyond singles and doubles excitations and include…

Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…

We introduce a hybrid many-body approach that combines the flexibility of the No-Core Shell Model (NCSM) with the efficiency of Multi-Configurational Perturbation Theory (MCPT) to compute ground- and excited-state energies in arbitrary…

We calculate for the first time the electric dipole moment (EDM) of the $^6$Li nucleus within the alpha + p + n three-body cluster model using the Gaussian expansion method, assuming the one meson exchange P, CP-odd nuclear forces. It is…

It would be very useful to find a way of reducing excited-state effects in lattice QCD calculations of nucleon structure that has a low computational cost. We explore the use of hybrid interpolators, which contain a nontrivial gluonic…

The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD)…

Variational quantum eigensolver (VQE) for electronic structure calculations is believed to be one major potential application of near term quantum computing. Among all proposed VQE algorithms, the unitary coupled cluster singles and doubles…

We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…

Transitions between different states of matter and their thermodynamic properties are described by the Equation of State (EoS). A universal representation of the EoS of Quantum Chromodynamics (QCD) for the wide range of phase diagram has…