Related papers: Heat-bath Configuration Interaction: An efficient …
The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions…
Advanced combustion technologies such as homogeneous charge compression ignition (HCCI) engines have a narrow stable operating region defined by complex control strategies such as exhaust gas recirculation (EGR) and variable valve timing…
We consider the quantum harmonic oscillator in contact with a finite temperature bath, modelled by the Caldeira-Leggett master equation. Applying periodic kicks to the oscillator, we study the system in different dynamical regimes between…
Human-Object Interaction (HOI) detection is a fundamental task in computer vision, empowering machines to comprehend human-object relationships in diverse real-world scenarios. Recent advances in VLMs have significantly improved HOI…
In this work we study the asymmetric heat flow, i.e., thermal rectification, of a one-dimensional, mass-graded system consisting of acoupled harmonic oscillator lattice (ballistic spacer) and two diffusive leads attached to the boundaries…
We introduce and analyze a class of heat engines composed of interacting units, in which the thermal reservoir is associated with the neighborhood surrounding each unit. These systems can be mapped onto stochastic opinion models and are…
The configuration interaction relativistic Hartree-Fock (CI-RHF) model is developed in this work. Compared to the conventional configuration interaction shell model (CISM), the CI-RHF model can be applied to study the structural properties…
To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave…
In a previous paper we proposed a Projected Configuration Interaction method that uses sets of axially deformed single particle states to build up the many body basis. We show that the choice of the basis set is essential for the efficiency…
This paper demonstrates a data-driven control approach for demand response in real-life residential buildings. The objective is to optimally schedule the heating cycles of the Domestic Hot Water (DHW) buffer to maximize the self-consumption…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
We present a semi-analytical approach for studying quantum thermal energy transport beyond the weak system-bath coupling regime. Our treatment, which results in a renormalized, effective Hamiltonian model is based on the reaction coordinate…
We present a numerical implementation of the gauge-invariant time-dependent configuration interaction singles (TDCIS) method [Appl. Sci. 8, 433 (2018)] for three-dimensional atoms. In our implementation, orbital-like quantity called channel…
In this work, the application of the multi-dimensional higher order dynamic mode decomposition (HODMD) is proposed for the first time to analyse combustion databases. In particular, HODMD has been adapted and combined with other…
Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows…
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…
A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods.…
We derive and validate a partition function for low-dimensional systems interacting with a heat bath, addressing the general issue of thermodynamic modeling of nanoscale systems. In contrast to bulk systems in the canonical (NVT) ensemble…
A large-scale full-configuration-interaction calculation based on Dirac-Coulomb-Breit (DCB) Hamiltonian is performed for the $2\,^1S_0$ and $2\,^3S_1$ states of helium. The operators of the normal and specific mass shifts are directly…
Real-time data processing of the next generation of experiments at FAIR requires reliable event reconstruction and thus depends heavily on in-situ calibration procedures. Previously, we developed a neural-network-based approach that…