相关论文: $\mathbb{i}$CAS: Imposed Automatic Selection and L…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
We present an open-shell frozen natural orbital (FNO) approach, which utilizes the second-order Z-averaged perturbation theory (ZAPT2), to reduce the restricted opten-shell Hartree-Fock virtual space size with controllable accuracy. Our…
Deep learning potentials for complex many-body systems often face challenges of insufficient accuracy and a lack of physical realism. This paper proposes an "Observable-Constrained Variational Framework" (OCVF), a general top-down…
Fast pose estimation (PE) is of vital importance for successful mission performance of agile autonomous robots. Global Positioning Systems such as GPS and GNSS have been typically used in fusion with Inertial Navigation Systems (INS) for…
Service robots operating in cluttered human environments such as homes, offices, and schools cannot rely on predefined object arrangements and must continuously update their semantic and spatial estimates while dealing with possible…
Data-driven materials design often encounters challenges where systems require or possess qualitative (categorical) information. Metal-organic frameworks (MOFs) are an example of such material systems. The representation of MOFs through…
We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to…
This paper investigates multi-static position estimation in cell-free massive multiple-input multiple-output (CF mMIMO) architectures, where orthogonal time frequency space (OTFS) is used as an integrated sensing and communication (ISAC)…
This paper addresses an important issue raised for the clinical relevance of Computer-Assisted Surgical applications, namely the methodology used to automatically build patient-specific Finite Element (FE) models of anatomical structures.…
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…
Stochastic compositional optimization arises in many important machine learning tasks such as value function evaluation in reinforcement learning and portfolio management. The objective function is the composition of two expectations of…
Multi-robot coverage is crucial in numerous applications, including environmental monitoring, search and rescue operations, and precision agriculture. In modern applications, a multi-robot team must collaboratively explore unknown spatial…
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…
We introduce a method for global optimization of the structure of atomic systems that uses additional atoms with fractional existence. The method allows for movement of atoms over long distances bypassing energy barriers encountered in the…
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
This paper presents a variational framework for dense diffeomorphic atlas-mapping onto high-throughput histology stacks at the 20 um meso-scale. The observed sections are modelled as Gaussian random fields conditioned on a sequence of…
Orbital optimization procedure is widely called in electronic structure simulation. To efficiently find the orbital optimization solution, we developed a new second order orbital optimization algorithm, co-iteration augmented Hessian (CIAH)…
Earth Observation (EO) satellite scheduling (deciding which imaging tasks to perform and when) is a well-studied combinatorial optimization problem. Existing methods typically assume that the operational constraint model is fully specified…
The parameter $W_\mathrm{a}$, which characterizes nuclear spin-dependent parity violation effects within the effective molecular spin-rotational Hamiltonian, was computed for the electronic ground state of radium fluoride (RaF) and found to…
Multi-Agent Path Finding (MAPF) is the problem of finding collision-free paths for multiple agents from their start locations to end locations. We consider an extension to this problem, Precedence Constrained Multi-Agent Path Finding…