Related papers: Geminal-Based Configuration Interaction
Slater determinants underpin most electronic structure methods, but orbital-based approaches often struggle to describe strong correlation efficiently. Geminal-based theories, by contrast, naturally capture static correlation in…
Affine Body Dynamics (ABD) within the Incremental Potential Contact (IPC) framework provides accurate simulation of extremely stiff solids exhibiting near-rigid behavior, with strict non-penetration guarantees. However, IPC's globally…
We propose an experimentally realizable nonreciprocal magnonic device at the single-magnon level by exploiting magnon blockade in a magnon-based hybrid system. The coherent qubit-magnon coupling, mediated by virtual photons in a microwave…
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…
In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…
Asynchronous Variational Integrators (AVIs) have demonstrated long-time good energy behavior. It was previously conjectured that this remarkable property is due to their geometric nature: they preserve a discrete multisymplectic form.…
Wavefunctions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of…
We show a procedure for engineering effective interactions between two modes in a bimodal cavity. Our system consists of one or more two-level atoms, excited by a classical field, interacting with both modes. The two effective Hamiltonians…
We formulate a microscopic theory of the Raman response of superconducting collective modes in multicomponent superconductors. Starting from a general Bogoliubov--de Gennes (BdG) Hamiltonian with a separable pairing interaction, we derive a…
Additive Gaussian process (GP) models offer flexible tools for modelling complex non-linear relationships and interaction effects among covariates. While most studies have focused on predictive performance, relatively little attention has…
Following the recent work of Eriksen et al. [arXiv:2008.02678], we report the performance of the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) method on the non-relativistic frozen-core…
We present analytic gradients and derivative couplings for the simplest possible multireference configuration interaction method, CIS-1D, an electronic structure ansatz that includes all single excitations and one lone double excitation on…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
We consider a very asymmetric system of Fermions with an interaction characterized by a positive scattering length only. The minority atoms pair and form a BEC of dimers, while the surplus fermions interact only indirectly through the…
Herein, we report accurate atomization energy calculations for 55 molecules in the Gaussian-2 (G2) set using lattice regularized diffusion Monte Carlo (LRDMC). We compare the Jastrow-Slater determinant ansatz with a more flexible JsAGPs…
This article describes the design and manufacturing of a microfluidic chip, allowing for the actuation of a gas-liquid interface and of the neighboring fluid. A first way to control the interface motion is to apply a pressure difference…
Polymer matrix composites embedded with conductive particles are widely utilized for applications that demand stringent control of the effective electrical resistance (or conductivity) of the material. This property is highly sensitive to…
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If the exact weak-interaction expansion from second-order…
Metasurfaces have enabled precise electromagnetic wave manipulation with strong potential to obtain unprecedented functionalities and multifunctional behavior in flat optical devices. These advantages in precision and functionality come at…
We present Concurrent GV (CGV), a functional calculus with message-passing concurrency governed by session types. With respect to prior calculi, CGV has increased support for concurrent evaluation and for cyclic network topologies. The…