Related papers: The Generalized Occupation-Restricted-Multiple-Act…
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…
In this paper, we formulate the new multi-objective coverage (MOC) problem where our goal is to identify a small set of representative samples whose predicted outcomes broadly cover the feasible multi-objective space. This problem is of…
The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given…
Functionals that explicitly depend on occupied, unoccupied, or fractionally-occupied orbitals are rigorously formalized using Clifford algebras, and a variational principle is established that facilitates orbital (and occupation)…
In a recent paper [Phys. Rev. Lett. \textbf{93}, 130401 (2004)], we proposed the idea of expanding the space of variations in variational calculations of the energy by considering the approximate wave function $\psi$ to be a functional of…
We present our implementation autoCAS for fully automated multi-configurational calculations, which we also make available free of charge on our webpages. The graphical user interface of autoCAS connects a general electronic structure…
Real-time autonomous systems utilize multi-layer computational frameworks to perform critical tasks such as perception, goal finding, and path planning. Traditional methods implement perception using occupancy grid mapping (OGM), segmenting…
The majority of multi-agent system (MAS) implementations aim to optimise agents' policies with respect to a single objective, despite the fact that many real-world problem domains are inherently multi-objective in nature. Multi-objective…
Multi-objective search (MOS) has become essential in robotics, as real-world robotic systems need to simultaneously balance multiple, often conflicting objectives. Recent works explore complex interactions between objectives, leading to…
The concept of active spaces simplifies the description of interacting quantum many-body systems by restricting to a neighbourhood of active orbitals around the Fermi level. The respective wavefunction ansatzes which involve all possible…
We develop an encompassing framework for matching, covariate balancing, and doubly-robust methods for causal inference from observational data called generalized optimal matching (GOM). The framework is given by generalizing a new…
We present R-matrix calculations of photoionization of molecular monomers and dimers, focusing on ammonia (NH3) and formic acid (HCOOH), utilizing configuration-interaction models including the Occupation-Restricted Multiple Active Space…
This work addresses the occupation measure relaxation of calculus of variations problems, which is an infinite-dimensional linear programming relaxation amenable to numerical approximation by a hierarchy of semidefinite optimization…
Active subspace (AS) methods are a valuable tool for understanding the relationship between the inputs and outputs of a Physics simulation. In this paper, an elegant generalization of the traditional ASM is developed to assess the…
In this paper we provide an overview of a new framework for robot perception, real-world modelling, and navigation that uses a stochastic tesselated representation of spatial information called the Occupancy Grid. The Occupancy Grid is a…
Many domains, from deep learning to finance, require compounding real numbers over long sequences, often leading to catastrophic numerical underflow or overflow. We introduce generalized orders of magnitude (GOOMs), a principled extension…
We present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases. Our algorithm decouples the active space wavefunction…
We present the fully general time-dependent multiconfiguration self-consistent-field method to describe the dynamics of a system consisting of arbitrary different kinds and numbers of interacting fermions and bosons. The total wave function…
The selection of a balanced active space is a critical step in multi-reference quantum chemistry calculations, particularly for systems with strong electron correlation. Likewise, active space selection is a key to unlock the potential of…
Grid maps, especially occupancy grid maps, are ubiquitous in many mobile robot applications. To simplify the process of learning the map, grid maps subdivide the world into a grid of cells whose occupancies are independently estimated using…