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Density functional theory (DFT) calculations determine the relaxed atomic positions and lattice parameters that minimize the formation energy of a structure. We present an equivariant graph neural network (EGNN) model to predict the outcome…

材料科学 · 物理学 2026-03-31 Jamie Holber , Siddhartha Srivastava , Krishna Garikipati

Let G be a finite graph or an infinite graph on which Z^d acts with finite fundamental domain. If G is finite, let T be a random spanning tree chosen uniformly from all spanning trees of G; if G is infinite, known methods show that this…

概率论 · 数学 2007-05-23 Robert Burton , Robin Pemantle

We introduce a tree-based formulation for the minimum-cost multi-commodity flow problem that addresses large-scale instances. The method decomposes the source-based model by representing flows as convex combinations of trees rooted at…

最优化与控制 · 数学 2025-10-03 Simon Spoorendonk , Bjørn Petersen

In this paper, we develop a theory of new classes of discrete convex functions, called L-extendable functions and alternating L-convex functions, defined on the product of trees. We establish basic properties for optimization: a…

最优化与控制 · 数学 2016-01-19 Hiroshi Hirai

A new framework is proposed to study rank-structured matrices arising from discretizations of 2D and 3D elliptic operators. In particular, we introduce the notion of a graph-induced rank structure (GIRS) which aims to capture the fine low…

数值分析 · 数学 2021-06-29 Shivkumar Chandrasekaran , Ethan N. Epperly , Nithin Govindarajan

We consider the spectra of excitations around diagonal and intersecting D-brane configurations on tori. These configurations are described by constant curvature connections in a dual gauge theory description. The low-energy string…

高能物理 - 理论 · 物理学 2008-11-26 Akikazu Hashimoto , Washington Taylor

We develop the framework of boundary derivative expansion (BDE) formalism of fluid/gravity correspondence in compactified D4-brane system, which is a nonconformal background used in top-down holographic QCD models. Such models contain the…

高能物理 - 理论 · 物理学 2016-03-23 Chao Wu , Yidian Chen , Mei Huang

Let $C$ be a symmetrizable generalized Cartan matrix. We introduce four different versions of double Bott-Samelson cells for every pair of positive braids in the generalized braid group associated to $C$. We prove that the decorated double…

代数几何 · 数学 2022-04-15 Linhui Shen , Daping Weng

We describe a provably complete algorithm for the generation of a tight, possibly exact superset of all combinatorially distinct simple n-facet polytopes in R^d, along with their graphs, f-vectors, and face lattices. The technique applies…

组合数学 · 数学 2009-08-13 Sandeep Koranne , Anand Kulkarni

We develop an index theory for variational problems on noncompact quantum graphs. The main results are a spectral flow formula, relating the net change of eigenvalues to the Maslov index of boundary data, and a Morse index theorem, equating…

泛函分析 · 数学 2026-03-26 Daniele Garrisi , Alessandro Portaluri , Li Wu

Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…

软凝聚态物质 · 物理学 2025-05-02 S. M. Tschopp , H. Vahid , A. Sharma , J. M. Brader

Using wall-crossing formulae and the theory of mock modular forms we derive a holomorphic anomaly equation for the modified elliptic genus of two M5-branes wrapping a rigid divisor inside a Calabi-Yau manifold. The anomaly originates from…

高能物理 - 理论 · 物理学 2015-03-17 Murad Alim , Babak Haghighat , Michael Hecht , Albrecht Klemm , Marco Rauch , Thomas Wotschke

We study certain six dimensional theories arising on $(p,q)$ brane webs living on $\mathbb{R}\times S^1$. These brane webs are dual to toric elliptically fibered Calabi-Yau threefolds. The compactification of the space on which the brane…

高能物理 - 理论 · 物理学 2016-10-21 Amer Iqbal , Can Kozcaz , Shing-Tung Yau

The action of the isometry subgroup which preserves the trivial values of the fields is studied for the stationary D=4 Einstein--Maxwell--Dilaton--Axion theory. The technique for generation of charges and the corresponding procedure for…

高能物理 - 理论 · 物理学 2015-06-26 O. Kechkin , M. Yurova

Bach et al. [1] recently presented an algorithm for constructing confluent drawings, by leveraging power graph decomposition to generate an auxiliary routing graph. We identify two issues with their method which we call the node split and…

计算几何 · 计算机科学 2019-09-04 Jonathan X. Zheng , Samraat Pawar , Dan F. M. Goodman

Additive tree functionals allow to represent the cost of many divide-and-conquer algorithms. We give an invariance principle for such tree functionals for the Catalan model (random tree uniformly distributed among the full binary ordered…

组合数学 · 数学 2016-09-09 Jean-François Delmas , Jean-Stéphane Dhersin , Marion Sciauveau

In recent years, a version of enumerative geometry over arbitrary fields has been developed and studied by Kass-Wickelgren, Levine, and others, in which the counts obtained are not integers but quadratic forms. Aiming to understand the…

代数几何 · 数学 2025-11-04 Felipe Espreafico , Johannes Walcher

We express the infinite sum of D-fivebrane instanton corrections to ${\cal R}^2$ couplings in ${\cal N}=4$ type I string vacua, in terms of an elliptic index counting 1/2-BPS excitations in the effective $Sp(N)$ brane theory. We compute the…

高能物理 - 理论 · 物理学 2009-10-31 Amine B. Hammou , Jose F. Morales

A famous conjecture of Goemans on single-source unsplittable flows states that one can turn any fractional flow into an unsplittable one of no higher cost, while increasing the load on any arc by at most the maximum demand. Despite…

数据结构与算法 · 计算机科学 2025-10-27 Chaitanya Swamy , Vera Traub , Laura Vargas Koch , Rico Zenklusen

We study a graph-theoretic problem in the Penrose P2-graphs which are the dual graphs of Penrose tilings by kites and darts. Using substitutions, local isomorphism and other properties of Penrose tilings, we construct a family of…

组合数学 · 数学 2025-10-01 Carole Porrier , Alain Goupil , Alexandre Blondin Massé