相关论文: Orbital optimization in the perfect pairing hierar…

We construct new, efficient, and accurate high-order finite differencing operators which satisfy summation by parts. Since these operators are not uniquely defined, we consider several optimization criteria: minimizing the bandwidth, the…

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…

Solutions of partial differential equations can often be written as surface integrals having a kernel related to a singular fundamental solution. Special methods are needed to evaluate the integral accurately at points on or near the…

Approximate natural orbitals are investigated as a way to improve a Monte Carlo configuration interaction (MCCI) calculation. We introduce a way to approximate the natural orbitals in MCCI and test these and approximate natural orbitals…

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…

A landmark result of non-smooth convex optimization is that gradient descent is an optimal algorithm whenever the number of computed gradients is smaller than the dimension $d$. In this paper we study the extension of this result to the…

We present a comprehensive a priori error analysis of a practical energy based atomistic/continuum coupling method (Shapeev, arXiv:1010.0512) in two dimensions, for finite-range pair-potential interactions, in the presence of vacancy…

We consider the following geometric optimization problem: find a maximum-area rectangle and a maximum-perimeter rectangle contained in a given convex polygon with $n$ vertices. We give exact algorithms that solve these problems in time…

Optimizing over the set of orthogonal matrices is a central component in problems like sparse-PCA or tensor decomposition. Unfortunately, such optimization is hard since simple operations on orthogonal matrices easily break orthogonality,…

This work develops an algorithm for PDE-constrained shape optimization based on Lipschitz transformations. Building on previous work in this field, the $p$-Laplace operator is utilized to approximate a descent method for Lipschitz shapes.…

It is shown by the author in 2017 that for the union of N orthants in the n-dimensional space there exists an efficient and systematic way to find the exact value, using a suitable partial order relation construction. In this paper our…

This paper presents the first optimal-rate $p$-th order methods with $p\geq 1$ for finding first and second-order stationary points of non-convex smooth objective functions over Riemannian manifolds. In contrast to the geodesically convex…

We construct a convergent family of outer approximations for the problem of optimizing polynomial functions over convex bodies subject to polynomial constraints. This is achieved by generalizing the polarization hierarchy, which has…

LECTURE GIVEN AT TH2002. Given a set of Boolean variables, and some constraints between them, is it possible to find a configuration of the variables which satisfies all constraints? This problem, which is at the heart of combinatorial…

We consider methods for finding a simple polygon of minimum (Min-Area) or maximum (Max-Area) possible area for a given set of points in the plane. Both problems are known to be NP-hard; at the center of the recent CG Challenge, practical…

In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…

We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…

A numerical integration method for guiding-center orbits of charged particles in toroidal fusion devices with three-dimensional field geometry is described. Here, high order interpolation of electromagnetic fields in space is replaced by a…

The main contribution of this paper resides in developing a new algorithmic approach for addressing the continuous-time joint replenishment problem, termed $\Psi$-pairwise alignment. The latter mechanism, through which we synchronize…

Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both…