相关论文: $\mathbb{i}$CAS: Imposed Automatic Selection and L…

The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…

Occupancy prediction, aiming at predicting the occupancy status within voxelized 3D environment, is quickly gaining momentum within the autonomous driving community. Mainstream occupancy prediction works first discretize the 3D environment…

Accurately describing strongly correlated systems with affordable quantum resources remains a central challenge for quantum chemistry applications on near and intermediate-term quantum computers. The localized active space self-consistent…

A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…

Special subsets of orbits in chaotic systems, e.g. periodic orbits, heteroclinic orbits, closed orbits, can be considered as skeletons or scaffolds upon which the full dynamics of the system is built. In particular, as demonstrated in…

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…

The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…

The delocalization error of popular density functional approximations (DFAs) leads to diversified problems in present-day density functional theory calculations. For achieving a universal elimination of delocalization error, we develop a…

It has recently been shown that the SOiCI approach [J. Phys.: Condens. Matter 34 (2022) 224007], in conjunction with the spin-separated exact two-component relativistic Hamiltonian, can provide very accurate fine structures of systems…

We propose an approach to reduce both computational complexity and data storage requirements for the online positioning stage of a fingerprinting-based indoor positioning system (FIPS) by introducing segmentation of the region of interest…

The emergence of systems with non-volatile main memory (NVM) increases the interest in the design of \emph{recoverable concurrent objects} that are robust to crash-failures, since their operations are able to recover from such failures by…

It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic states. However, optimizing a low-spin…

Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…

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…

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…

We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted…

In order to enable robust operation in unstructured environments, robots should be able to generalize manipulation actions to novel object instances. For example, to pour and serve a drink, a robot should be able to recognize novel…

Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…

Optimal sensor placement (OSP) is critical for efficient, accurate monitoring, control, and inference in complex physical systems. We propose a machine-learning-based feature attribution (FA) framework to identify OSP for target…

This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an…