相关论文: Interface to high-performance periodic coupled-clu…
We apply the coupled cluster method (CCM) to the Hamiltonian version of the latticised O(4) non-linear sigma model. The method, which was initially developed for the accurate description of quantum many-body systems, gives rise to two…
The exploration of the root structure of coupled cluster equations holds both foundational and practical significance for computational quantum chemistry. This study provides insight into the intricate root structures of these non-linear…
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
The concept of atoms in molecules (AIM) is one of the cornerstones of the structural theory of chemistry however, in contrast to the free atoms a comprehensive quantum mechanical theory of AIM has never been proposed. Currently the most…
Quantum chemistry is a promising application of future quantum computers, but the requirements on qubit count and other resources suggest that modular computing architectures will be required. We introduce an implementation of a quantum…
We combine the electron attachment (EA) and ionization potential (IP) equation-of-motion (EOM) coupled-cluster (CC) approaches with the CC($P$;$Q$) formalism. The resulting methodologies are used to describe the electronic states of several…
Calculating interactions or correlations between pairs of particles is typically the most time-consuming task in particle simulation or correlation analysis. Straightforward implementations using a double loop over particle pairs have…
The coupled cluster method (CCM) is one of the most successful and universally applicable techniques in quantum many-body theory. The intrinsic nonlinear and non-perturbative nature of the method is considered to be one of its advantages.…
The electrified solid-liquid interface plays an essential role in many renewable energy-related applications, including hydrogen production and utilization. Limitations in computational modelling of the electrified solid-liquid interface…
This article provides an introduction to and review of the field of computer-aided molecular design (CAMD). It is intended to be approachable for the absolute beginner as well as useful to the seasoned CAMD practitioner. We begin by…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve.…
Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segr\`e chart. While coupled-cluster computations are especially efficient at…
We propose the Compact Coupling Interface Method (CCIM), a finite difference method capable of obtaining second-order accurate approximations of not only solution values but their gradients, for elliptic complex interface problems with…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
Immense interest in quantum computing has prompted development of electronic structure methods that are suitable for quantum hardware. However, the slow pace at which quantum hardware progresses, forces researchers to implement their ideas…
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…
We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)$_{\overline{\text{F12}}}$) for high-spin states of open-shell species. The approach is…
We present a new high-order coupled cluster method (CCM) formalism for the ground states of lattice quantum spin systems for general spin quantum number, $s$. This new ``general-$s$'' formalism is found to be highly suitable for a…