Related papers: Geminal-Based Configuration Interaction
Suspensions of Active Brownian Particles (ABP) undergo motility induced phase separation (MIPS) over a wide range of mean density and activity strength [1], even in the absence of an explicit attraction. Negative values of the mechanical…
We develop a theory of superconductivity (or superfluidity) based on condensed fermion quartets focusing on the dilute spin-$\frac{1}{2}$ systems at zero temperature. In the spirit of the Bardeen--Cooper--Schrieffer ansatz, a variational…
Built on a realistic multiband tight-binding model, mirror symmetry is used to map a calcium-intercalated bilayer graphene Hamiltonian into two independent single layer graphene-like Hamiltonians with renormalized hopping. The…
We study the effect of cubic and tidal interactions on the spectrum of gravitational waves emitted in the inspiral phase of the merger of two non-spinning objects. There are two independent parity-even cubic interaction terms, which we take…
We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), where the excitation degree (with respect to a given reference determinant) and the seniority number (i.e., the number of unpaired electrons)…
Transformers have increasingly become the de facto method to model sequential data with state-of-the-art performance. Due to its widespread use, being able to estimate and calibrate its modeling uncertainty is important to understand and…
GaP/Si(100) is considered as pseudomporphic virtual substrate for III/V-on-Si integration in order to reduce defects related to polar-on-nonpolar heteroepitaxy. The atomic structure of the GaP/Si(100) heterointerface is decisive to yield…
An asynchronous, variational method for simulating elastica in complex contact and impact scenarios is developed. Asynchronous Variational Integrators (AVIs) are extended to handle contact forces by associating different time steps to…
Microscopic details such as interactions and Fermiology determine the structure of superconducting pairing beyond the spatial symmetry classification along irreducible point group representations. From the effective pairing vertex, the…
Wave reflection by non-Hermitian antisymmetric parity-time (APT) photonics made of a balanced positive index material (PIM) and negative index material (NIM) is investigated. As one class of them satisfies a unitary relation, wave impedance…
The development of synthetic strategies to engineer \pi-conjugated polymers is of paramount importance in modern chemistry and materials science. Here we introduce a theoretical and experimental synthetic paradigm based on the search for…
Conjugate gradient (CG) methods are widely acknowledged as efficient for minimizing continuously differentiable functions in Euclidean spaces. In recent years, various CG methods have been extended to Riemannian manifold optimization, but…
Selected configuration interaction (SCI) methods have emerged as state-of-the-art methodologies for achieving high accuracy and generating benchmark reference data for ground and excited states in small molecular systems. However, their…
We show that there exists an underlying manifold with a conformal metric and compatible connection form, and a metric type Hamiltonian (which we call the geometrical picture) that can be put into correspondence with the usual…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Discovering interaction effects on a response of interest is a fundamental problem faced in biology, medicine, economics, and many other scientific disciplines. In theory, Bayesian methods for discovering pairwise interactions enjoy many…
Atomic force microscopy is an important tool for characterizing surface acoustic waves, in particular for high frequencies, where the wavelength is too short to be resolved by laser interferometry. A caveat is, that the cantilever…
A size-extensive, converging, black-box, ab initio coupled-cluster ($\Delta$CC) ansatz is introduced that computes the energies and wave functions of stationary states from any degenerate or nondegenerate Slater-determinant references with…
We present the fully general time-dependent multiconfiguration self-consistent-field method to describe the dynamics of a system consisting of arbitrary different kinds and numbers of interacting fermions and bosons. The total wave function…
We present a simple argument which seems to favor, when applied to a large class of strongly-coupled chiral gauge theories, a dynamical-Higgs-phase scenario, characterized by certain bifermion condensates. Flavor symmetric confining vacua…