相关论文: Automated Selection of Active Orbital Spaces

One of the most challenging problems in evolutionary computation is to select from its family of diverse solvers one that performs well on a given problem. This algorithm selection problem is complicated by the fact that different phases of…

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…

Computational problems concerning the orbit of a point under the action of a matrix group occur throughout computer science, including in program analysis, complexity theory, quantum computation, and automata theory. In many cases the focus…

This paper considers the problem of rearrangement planning, i.e finding a sequence of manipulation actions that displace multiple objects from an initial configuration to a given goal configuration. Rearrangement is a critical skill for…

Diverse optimization algorithms correctly identify, in finite time, intrinsic constraints that must be active at optimality. Analogous behavior extends beyond optimization to systems involving partly smooth operators, and in particular to…

There is a great need for improved statistical sampling in a range of physical, chemical and biological systems. Even simulations based on correct algorithms suffer from statistical error, which can be substantial or even dominant when slow…

The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogonally constrained orbitals optimization to produce…

In order to simulate open quantum systems, many approaches (such as Hamiltonian-based solvers in dynamical mean-field theory) aim for a reproduction of a desired environment spectral density in terms of a discrete set of bath states,…

In materials informatics, searching for chemical materials with desired properties is challenging due to the vastness of the chemical space. Moreover, the high cost of evaluating properties necessitates a search with a few clues. In…

Modular and reconfigurable robotic systems have been designed to provide a customized solution for the non-repetitive tasks to be performed in a constrained environment. Customized solutions are normally extracted from task-based…

Robot manipulation in cluttered environments often requires complex and sequential rearrangement of multiple objects in order to achieve the desired reconfiguration of the target objects. Due to the sophisticated physical interactions…

We are reinvestigating the hyperfine structure of sodium using a fully relativistic multiconfiguration approach. In the fully relativistic approach, the computational strategy somewhat differs from the original nonrelativistic counterpart…

We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additional constraints, thus eliminating the redundancy of the…

Multi-component quantum systems in strong interaction with their environment are receiving increasing attention due to their importance in a variety of contexts, ranging from solid state quantum information processing to the quantum…

From a group action on a space, define a variant of the configuration space by insisting that no two points inhabit the same orbit. When the action is almost free, this "orbit configuration space" is the complement of an arrangement of…

We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…

An iterative orbital interaction (iOI) approach is proposed to solve, in a bottom-up fashion, the self-consistent field problem in quantum chemistry. While it belongs grossly to the family of fragment-based quantum chemical methods, iOI is…

Active sensing and planning in unknown, cluttered environments is an open challenge for robots intending to provide home service, search and rescue, narrow-passage inspection, and medical assistance. Although many active sensing methods…

Manipulation in confined and cluttered environments remains a significant challenge due to partial observability and complex configuration spaces. Effective manipulation in such environments requires an intelligent exploration strategy to…

Connecting orbits are important invariant structures in the state space of nonlinear systems and various techniques are designed for their computation. However, a uniform analytic approximation of the whole orbit seems rare. Here, based on…