相关论文: Orbital optimization in the perfect pairing hierar…
The techniques and analysis presented in this paper provide new methods to solve optimization problems posed on Riemannian manifolds. A new point of view is offered for the solution of constrained optimization problems. Some classical…
In this paper we describe an algorithm that quickly computes a maximal a-valued lattice in an F-vector space equipped with a non-degenerate bilinear form, where a is a fractional ideal in a number field F. We then apply this construction to…
Finite-range numerical atomic orbitals are the basis functions of choice for several first principles methods, due to their flexibility and scalability. Generating and testing such basis sets, however, remains a significant challenge for…
Symmetric polynomial quadrature rules for triangles are commonly used to efficiently integrate two-dimensional domains in finite-element-type problems. While the development of such rules focuses on the maximum degree a given number of…
We develop lower bounds for the energy of configurations in $\mathbb{R}^d$ periodic with respect to a lattice. In certain cases, the construction of sharp bounds can be formulated as a finite dimensional, multivariate polynomial…
The issue of orbital relaxation in computational core-hole spectroscopy, specifically x-ray absorption, has been a major problem for methods such as equation-of-motion coupled cluster with singles and doubles (EOM-CCSD). The…
An important question in the theory of approximate integration is to study the conditions on the nodes $x_{k,n}$ and weights $w_{k,n}$ that allow an estimate of the form $$ \sup_{f\in \mathcal{B}_\gamma}|\sum_k…
Computing an optimal cycle in a given homology class, also referred to as the homology localization problem, is known to be an NP-hard problem in general. Furthermore, there is currently no known optimality criterion that localizes classes…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
The problem of minimizing a polynomial over a set of polynomial inequalities is an NP-hard non-convex problem. Thanks to powerful results from real algebraic geometry, one can convert this problem into a nested sequence of…
Optimal control problems are formulated and efficient computational procedures are proposed for combined orbital and rotational maneuvers of a rigid body in three dimensions. The rigid body is assumed to act under the influence of forces…
A popular method in combinatorial optimization is to express polytopes P, which may potentially have exponentially many facets, as solutions of linear programs that use few extra variables to reduce the number of constraints down to a…
Calculations of the lowest valence {\pi}* as well as the 3s and higher energy 3p{\sigma} Rydberg excited states of the CO2 molecule are carried out using density functionals with variational optimization of the orbitals, an approach…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
A combinatorial optimization problem (COP) has a finite groundset $E(\left|E\right|=N$), a weight vector $c=\left(c^e:e\in E\right)$ and a family $T\in E$ of feasible subsets with objective to find $t\in T$ with maximal weight:…
We revisit the accuracy of the post-Newtonian (PN) approximation and its region of validity for quasi-circular orbits of a point particle in the Kerr spacetime, by using an analytically known highest post-Newtonian order gravitational…
In this work, we investigate the fidelity of orbital optimization in variational Monte Carlo to improve diffusion Monte Carlo results on correlated magnetic systems, using CrSBr as a model system. We compare the performance of different…
We study the forms of the orbits in a symmetric configuration of a realistic model of the H2O molecule with particular emphasis on the periodic orbits. We use an appropriate Poincar\'e surface of section (PSS) and study the distribution of…
Optimal geometrical arrangements, such as the stacking of atoms, are of relevance in diverse disciplines. A classic problem is the determination of the optimal arrangement of spheres in three dimensions in order to achieve the highest…
We study quantum algorithms for approximating Lasserre's hierarchy values for polynomial optimization. Let $f,g_1,\ldots,g_m$ be real polynomials in $n$ variables and $f^\star$ the infimum of $f$ over the semialgebraic set $S(g)=\{x:…