Related papers: Another Angle on Benchmarking Noncovalent Interact…
Motivated by recent experimental studies on superconductivity found in nickelate-based materials, we study the temperature dependence of the spin correlation and the superconducting pairing interaction within an effective two-band Hubbard…
Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…
We investigate properties of the Generator Coordinate Method (GCM) on a collective basis of Antisymmetrized Quasi-Cluster (AQC) states to describe the cluster-shell competition in $^{20}$Ne and $^{24}$Mg due to the spin-orbit interaction.…
We investigate selected static and transition properties of $^{12}$C using ab initio No-Core Shell Model (NCSM) methods with chiral two- and three-nucleon interactions. We adopt the Similarity Renormalization Group (SRG) to assist…
In this work we present an extension of the popular selected configuration interaction (SCI) algorithms to the Transcorrelated (TC) framework. Although we used in this work the recently introduced one-parameter correlation factor [E. Giner,…
Biocatalysis is a promising approach to sustainably synthesize pharmaceuticals, complex natural products, and commodity chemicals at scale. However, the adoption of biocatalysis is limited by our ability to select enzymes that will catalyze…
Recent proposals of measuring bipartite Renyi entropy experimentally involve techniques that hold exactly for non-interacting quantum particles. Here we consider the difference between such measurements and the actual Renyi entropy for…
The entanglement and quantum correlation measures have been investigated for the ground state of a spin chain with a Kitaev-type exchange interactions on alternating bonds, along with a transverse magnetic field. There is a macroscopic…
The subject of BCS - Bose Einstein condensation (BEC) crossover is particularly exciting because of its realization in ultracold Fermi gases and its possible relevance to high temperature superconductors. In the paper we review that body of…
The discovery in 1991 of high temperature superconductivity (SC) in A3C60 compounds, where A is an alkali ion, has been rapidly ascribed to a BCS mechanism, in which the pairing is mediated by on ball optical phonon modes. While this has…
Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI…
We report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with respect to system size. Furthermore, we investigate…
Benchmark calculations on noncovalent interactions typically exclude correlation effects beyond valence CCSD(T) owing to their steep computational cost scaling. In this work, we consider their importance for water clusters, specifically,…
The fundamental non-Hermitian nature of the forms of coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present letter shows how this can be used to advantage. Specifically, the…
Drumhead surface states that link together loops of nodal lines arise in Dirac nodal-line semimetals as a consequence of the topologically non-trivial band crossings. We used low-temperature scanning tunneling microscopy and…
Inspired by current research on measurement-induced quantum phase transitions, we analyze the nonunitary Floquet transverse-field Ising model with complex nearest-neighbor couplings and complex transverse fields. Unlike its unitary…
Electrodynamical coupled cluster (CC) methodologies have been formulated employing standard QED Hamiltonian that is written in Coulomb gauge while using the DF and the MCDF pictures of the matter field for closed-shell and open-shell cases…
The classification of electron systems according to their topology has been at the forefront of condensed matter research in recent years. It has been found that systems of the same symmetry, previously thought of as equivalent, may in fact…
We recently proposed a semi-stochastic approach to converging high-level coupled-cluster (CC) energetics, such as those obtained in the CC calculations with singles, doubles, and triples (CCSDT), in which the deterministic CC($P$;$Q$)…
Merging galaxy clusters may provide a unique window into the behavior of dark matter and the evolution of member galaxies. To interpret these natural collider experiments we must account for how much time has passed since pericenter passage…