Related papers: Enhancing Reduced Density Matrix Functional Theory…
The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…
Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have…
Long Time Coherent Integration (LTCI) aims to accumulate target energy through long time integration, which is an effective method for the detection of a weak target. However, for a moving target, defocusing can occur due to range migration…
The key features of density-functional theory (DFT) within a minimalistic implementation of quantum electrodynamics are demonstrated, thus allowing to study elementary properties of quantum-electrodynamical density-functional theory…
Multi-configurational wave-function theory (MC-WFT) that combines complete active space self-consistent field (CASSCF) approach with subsequent state interaction (SI) treatment of spin-orbit coupling (SOC), abbreviated as CASSCF-SO, plays…
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of reference active spaces whereby the inherent bias introduced…
Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here, we propose and investigate approaches to accurately compute…
The widespread use of (generalized) Kohn-Sham density functional theory (KS-DFT) lies in the fact that hierarchical sets of approximations of the exchange-correlation (XC) energy functional can be designed, offering versatile choices to…
Reliability-based design optimization (RBDO) provides a rational and sound framework for finding the optimal design while taking uncertainties into ac-count. The main issue in implementing RBDO methods, particularly stochastic simu-lation…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…
This paper presents a new method for reconstructing regions of interest (ROI) from a limited number of computed tomography (CT) measurements. Classical model-based iterative reconstruction methods lead to images with predictable features.…
Today, the motion of spacecraft is still described by the classical Newtonian equations of motion plus some relativistic corrections. This approach might become cumbersome due to the increasing precision required. We use the Relativistic…
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a powerful tool for the calculation of excited electronic states of large molecules. There exists, however, a large amount of…
Performance optimization is the art of continuous seeking a harmonious mapping between the application domain and hardware. Recent years have witnessed a surge of deep learning (DL) applications in industry. Conventional wisdom for…
Recursive Bayesian inference (RBI) provides optimal Bayesian latent variable estimates in real-time settings with streaming noisy observations. Active RBI attempts to effectively select queries that lead to more informative observations to…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
Recent advances in Rate-Distortion-Perception (RDP) theory highlight the importance of balancing compression level, reconstruction quality, and perceptual fidelity. While previous work has explored numerical approaches to approximate the…
Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…
Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew. For large and chemically diverse benchmarks such as…
Systematic optimization over a wide power range is often achieved through the combination of modules of different power levels. This paper addresses the issue of enhancing the efficiency of a multiple module system connected in parallel…