Related papers: Ab initio coupled-cluster and configuration intera…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
We merge two successful ab initio nuclear-structure methods, the no-core shell model (NCSM) and the multi-reference in-medium similarity renormalization group (IM-SRG) to define a new many-body approach for the comprehensive description of…
Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo, calls for systematic examination of possible sources of…
The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for designing, optimizing, and understanding the functionality of modern technological…
With a view toward describing reactions of intermediate-mass nuclei from first principles, we present first results for the norm and Hamiltonian overlaps (kernels) for the p-{\alpha}, p-16O and p-20Ne cluster systems using realistic…
Shallow, CNOT-efficient quantum circuits are crucial for performing accurate computational chemistry simulations on current noisy quantum hardware. Here, we explore the usefulness of non-iterative energy corrections, based on the method of…
Solving electronic structure problems is considered one of the most promising applications of quantum computing. However, due to limitations imposed by the coherence time of qubits in the Noisy Intermediate Scale Quantum (NISQ) era or the…
We employ \textit{ab initio} methods of quantum chemistry to investigate spin-1/2 fermions interacting via a two-body contact potential in a one-dimensional harmonic trap. The convergence of the total energy with the size of the…
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…
The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16…
Many quantum algorithms rely on a quality initial state for optimal performance. Preparing an initial state for specific applications can considerably reduce the cost of probabilistic algorithms such as the well studied quantum phase…
The accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many more. Quantum diffusion Monte Carlo (DMC) and coupled cluster…
We present a minimalist, symmetry-guided interaction for microscopic cluster models based on Wigner-$SU(4)$ symmetry. Retaining only an $SU(4)$-invariant two-body attraction and a local three-body repulsion, this framework is implemented…
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…
Configuration Interaction (CI) calculations on the ground state of the C atom are carried out using a small basis set of Slater orbitals [7s6p5d4f3g]. The configurations are selected according to their contribution to the total energy. One…
A microscopic configuration-interaction (CI) methodology is introduced to enable bottom-up Schroedinger-equation emulation of unconventional superconductivity in ultracold optical traps. We illustrate the method by exploring the properties…
We compute the binding energy of neutron-rich oxygen isotopes and employ the coupled-cluster method and chiral nucleon-nucleon interactions at next-to-next-to-next-to-leading order with two different cutoffs. We obtain rather well-converged…
Fully-microscopic No-core Shell Model (NCSM) calculations of all stable $s$ and $p$ shell nuclei are used to determine realistic $NN$ interaction JISP16 describing not only the two-nucleon data but the binding energies and spectra of nuclei…
In this work, we introduce a correction to the unitary coupled cluster method with single and double excitations (UCCSD) that incorporates the effects of missing triple excitations through a treatment that is correct through fifth-order in…