Related papers: Multi-orbital two-particle self-consistent approac…
The most direct approach for characterizing the quantum dynamics of a strongly-interacting system is to measure the time-evolution of its full many-body state. Despite the conceptual simplicity of this approach, it quickly becomes…
The extension of least-squares tensor hypercontracted second- and third-order M{\o}ller-Plessett perturbation theory (LS-THC-MP2 and LS-THC-MP3) to open-shell systems is an important development due to the scaling reduction afforded by THC…
Existing tensor completion formulation mostly relies on partial observations from a single tensor. However, tensors extracted from real-world data are often more complex due to: (i) Partial observation: Only a small subset (e.g., 5%) of…
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…
The stability of the orbital motion of two long cylindrical magnets interacting exclusively with magnetic forces is described. To carry out analytical studies a model of magnetically interacting symmetric tops [1] is used. The model was…
Many binary systems of interest for gravitational-wave astronomy are orbited by a third distant body, which can considerably alter their relativistic dynamics. Precision computations are needed to understand the interplay between…
The issue of orbital relaxation in computational core-hole spectroscopy, specifically x-ray absorption, has been a major problem for methods such as equation-of-motion coupled cluster with singles and doubles (EOM-CCSD). The…
We consider energetics and structural properties of a many particle system in one dimension with pairwise contact interactions confined in a parabolic external potential. To render the problem analytically solvable, we use the harmonic…
Recent advancements in optical tweezers enable the trapping of arbitrary numbers of neutral atoms and molecules, even arrays of tweezers with variable geometry can be realized. These fascinating breakthroughs require novel full-dimensional…
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector. These recent…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
A self-consistent many-body approach is proposed to build a first-principles crystal field theory, where crystal field parameters are calculated ab initio. Many-body theory is used to write the energy of the interacting system as a function…
Strongly correlated electron systems are challenging to calculate, and entanglement in such systems is not widely analyzed. We present an approach that can be used as a post-processing step for calculating the two-site reduced density…
Recent numerical analyses to optimize the design of microfluidic devices for more effective entrapment or segregation of surrogate circulating tumor cells (CTCs) from healthy cells have been reported in the literature without concurrently…
We present a general framework how to investigate stability of solutions within a single self-consistent renormalization scheme being a parquet-type extension of the Baym-Kadanoff construction of conserving approximations. To obtain a…
The time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple active space model is proposed (TD-ORMAS) for multielectron dynamics in intense laser fields. Extending the previously proposed…
Unitary coupled cluster (UCC) theory offers a promising Hermitian alternative to conventional coupled cluster (CC) theory, but its practical implementation is hindered by the non-truncating nature of the Baker-Campbell-Hausdorff (BCH)…
The dual-fermion approach provides a formally exact prescription for calculating properties of a correlated electron system in terms of a diagrammatic expansion around dynamical mean-field theory (DMFT). Most practical implementations,…
We discuss the influence of the cosmological constant on the gravitational equations of motion of bodies with arbitrary masses and eventually solve the two-body problem. Observational constraints are derived from measurements of the…