Related papers: Frozen natural spinors for Cholesky decomposition …
We report an implementation of the nuclear magnetic resonance (NMR) shielding ($\sigma$), isotope-independent indirect spin-spin coupling ($K$) and the magnetizability ($\xi$) tensors in the frozen density embedding (FDE) scheme using the…
We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment…
The central problem in electronic structure theory is the computation of the eigenvalues of the electronic Hamiltonian -- an unbounded, self-adjoint operator acting on a Hilbert space of antisymmetric functions. Coupled cluster (CC)…
We propose a fully decoupled, structure-preserving relaxation Crank--Nicolson finite element method (FEM) for the coupled Gross--Pitaevskii--Poisson (GPP) system modeling ultracold plasmas. By introducing suitable auxiliary variables to…
Unitary coupled cluster (UCC), originally developed as a variational alternative to the popular traditional coupled cluster method, has seen a resurgence as a functional form for use on quantum computers. However, the number of excitors…
We present a simple relativistic exact 2-component (X2C) Hamiltonian that models two-electron picture-change effects using Lehtola's superposition of atomic potentials (SAP) [S. Lehtola, J. Chem. Theory Comput. 15, 1593-1604 (2019)]. The…
The relativistic coupled-cluster single-double method is used to calculate the dependence of frequencies of strong $E1$-transitions in many monovalent atoms and ions on the fine-structure constant $\alpha$. These transitions are used in the…
The nuclear-matter liquid-gas phase transition induces instabilities against finite-size density fluctuations. This has implications for both heavy-ion-collision and compact-star physics. In this paper, we study the clusterization…
Carbon capture and storage (CCS) plays an essential role in global decarbonization. Scaling up CCS deployment requires accurate and high-resolution modeling of the storage reservoir pressure buildup and the gaseous plume migration. However,…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…
Finding distinct signatures of a quantum spin liquid (QSL) is an ongoing quest in condensed matter physics, invariably complicated by the presence of disorder in real materials. In this regard the 2D Kagome system…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
We report our successful implementation of the full fledged relativistic equation of motion coupled cluster (EOMCC) method. This method is employed to compute the principal ionization potentials (IPs) of closed-shell rare gas atoms, He-like…
For many small-signal particle physics analyses, Wilks' theorem, a simplifying assumption that presumes log-likelihood asymptotic normality, does not hold. The most common alternative approach applied in particle physics is a highly…
When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole is filled through a relaxation process that leads to a…
Recently, a novel bifurcation technique known as the deflated continuation method (DCM) was applied to the single-component nonlinear Schr\"odinger (NLS) equation with a parabolic trap in two spatial dimensions. The bifurcation analysis…
We present an innovative cluster-based method employing linear combinations of diverse cluster mean-field (cMF) states, and apply it to describe the ground state of strongly-correlated spin systems. In cluster mean-field theory, the ground…
The new light-front coupled-cluster (LFCC) method for the nonperturbative solution of Hamiltonian eigenvalue problems is described and then illustrated in an application to quantum electrodynamics. The method eliminates any necessity for a…
Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…
We present a universal method for the large-scale prediction of the atomic structure of clusters. Our algorithm performs the joint evolutionary search for all clusters in a given area of the compositional space and takes advantage of…