Solving the Kadanoff-Baym equations for inhomogenous systems: Application to atoms and molecules

We have implemented time-propagation of the non-equilibrium Green function for atoms and molecules, by solving the Kadanoff-Baym equations within a conserving self-energy approximation. We here demonstrate the usefulnes of time-propagation for calculating spectral functions and for describing the correlated electron dynamics in a non-perturbative electric field. We also demonstrate the use of time-propagation as a method for calculating charge-neutral excitation energies, equivalent to highly advanced solutions of the Bethe-Salpeter equation.Comment: 4 pages, 5 figure

Network Sparsification for Steiner Problems on Planar and Bounded-Genus Graphs

We propose polynomial-time algorithms that sparsify planar and bounded-genus graphs while preserving optimal or near-optimal solutions to Steiner problems. Our main contribution is a polynomial-time algorithm that, given an unweighted graph $G$ embedded on a surface of genus $g$ and a designated face $f$ bounded by a simple cycle of length $k$, uncovers a set $F \subseteq E(G)$ of size polynomial in $g$ and $k$ that contains an optimal Steiner tree for any set of terminals that is a subset of the vertices of $f$. We apply this general theorem to prove that: * given an unweighted graph $G$ embedded on a surface of genus $g$ and a terminal set $S \subseteq V(G)$, one can in polynomial time find a set $F \subseteq E(G)$ that contains an optimal Steiner tree $T$ for $S$ and that has size polynomial in $g$ and $|E(T)|$; * an analogous result holds for an optimal Steiner forest for a set $S$ of terminal pairs; * given an unweighted planar graph $G$ and a terminal set $S \subseteq V(G)$, one can in polynomial time find a set $F \subseteq E(G)$ that contains an optimal (edge) multiway cut $C$ separating $S$ and that has size polynomial in $|C|$. In the language of parameterized complexity, these results imply the first polynomial kernels for Steiner Tree and Steiner Forest on planar and bounded-genus graphs (parameterized by the size of the tree and forest, respectively) and for (Edge) Multiway Cut on planar graphs (parameterized by the size of the cutset). Additionally, we obtain a weighted variant of our main contribution

Parameterized Complexity Dichotomy for Steiner Multicut

The Steiner Multicut problem asks, given an undirected graph G, terminals sets T1,...,Tt $\subseteq$ V(G) of size at most p, and an integer k, whether there is a set S of at most k edges or nodes s.t. of each set Ti at least one pair of terminals is in different connected components of G \ S. This problem generalizes several graph cut problems, in particular the Multicut problem (the case p = 2), which is fixed-parameter tractable for the parameter k [Marx and Razgon, Bousquet et al., STOC 2011]. We provide a dichotomy of the parameterized complexity of Steiner Multicut. That is, for any combination of k, t, p, and the treewidth tw(G) as constant, parameter, or unbounded, and for all versions of the problem (edge deletion and node deletion with and without deletable terminals), we prove either that the problem is fixed-parameter tractable or that the problem is hard (W[1]-hard or even (para-)NP-complete). We highlight that: - The edge deletion version of Steiner Multicut is fixed-parameter tractable for the parameter k+t on general graphs (but has no polynomial kernel, even on trees). We present two proofs: one using the randomized contractions technique of Chitnis et al, and one relying on new structural lemmas that decompose the Steiner cut into important separators and minimal s-t cuts. - In contrast, both node deletion versions of Steiner Multicut are W[1]-hard for the parameter k+t on general graphs. - All versions of Steiner Multicut are W[1]-hard for the parameter k, even when p=3 and the graph is a tree plus one node. Hence, the results of Marx and Razgon, and Bousquet et al. do not generalize to Steiner Multicut. Since we allow k, t, p, and tw(G) to be any constants, our characterization includes a dichotomy for Steiner Multicut on trees (for tw(G) = 1), and a polynomial time versus NP-hardness dichotomy (by restricting k,t,p,tw(G) to constant or unbounded).Comment: As submitted to journal. This version also adds a proof of fixed-parameter tractability for parameter k+t using the technique of randomized contraction

Polynomial Kernels for Deletion to Classes of Acyclic Digraphs

We consider the problem to find a set X of vertices (or arcs) with |X| <= k in a given digraph G such that D = G-X is an acyclic digraph. In its generality, this is DIRECTED FEEDBACK VERTEX SET or DIRECTED FEEDBACK ARC SET respectively. The existence of a polynomial kernel for these problems is a notorious open problem in the field of kernelization, and little progress has been made. In this paper, we consider both deletion problems with an additional restriction on D, namely that D must be an out-forest, an out-tree, or a (directed) pumpkin. Our main results show that for each of these three restrictions the vertex deletion problem remains NP-hard, but we can obtain a kernel with k^{O(1)} vertices on general digraphs G. We also show that, in contrast to the vertex deletion problem, the arc deletion problem with each of the above restrictions can be solved in polynomial time

Leaders do not look back, or do they?

We study the effect of adding to a directed chain of interconnected systems a directed feedback from the last element in the chain to the first. The problem is closely related to the fundamental question of how a change in network topology may influence the behavior of coupled systems. We begin the analysis by investigating a simple linear system. The matrix that specifies the system dynamics is the transpose of the network Laplacian matrix, which codes the connectivity of the network. Our analysis shows that for any nonzero complex eigenvalue $\lambda$ of this matrix, the following inequality holds: $\frac{|\Im \lambda |}{|\Re \lambda |} \leq \cot\frac{\pi}{n}$. This bound is sharp, as it becomes an equality for an eigenvalue of a simple directed cycle with uniform interaction weights. The latter has the slowest decay of oscillations among all other network configurations with the same number of states. The result is generalized to directed rings and chains of identical nonlinear oscillators. For directed rings, a lower bound $\sigma_c$ for the connection strengths that guarantees asymptotic synchronization is found to follow a similar pattern: $\sigma_c=\frac{1}{1-\cos\left( 2\pi /n\right)}$. Numerical analysis revealed that, depending on the network size $n$, multiple dynamic regimes co-exist in the state space of the system. In addition to the fully synchronous state a rotating wave solution occurs. The effect is observed in networks exceeding a certain critical size. The emergence of a rotating wave highlights the importance of long chains and loops in networks of oscillators: the larger the size of chains and loops, the more sensitive the network dynamics becomes to removal or addition of a single connection

Conserving Approximations in Time-Dependent Density Functional Theory

In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory. The new technique is based on the variational approach to many-body perturbation theory (MBPT) as developed during the sixties and later expanded by us in the mid nineties. Due to this feature the resulting response functions obey a large number of conservation laws such as particle and momentum conservation and sum rules. The quality of the obtained results is governed by the physical processes built in through MBPT but also by the choice of variational expressions. We here present several conserving response functions of different sophistication to be used in the calculation of the optical response of solids and nano-scale systems.Comment: 11 pages, 4 figures, revised versio

Parameterized Complexity of Streaming Diameter and Connectivity Problems

We initiate the investigation of the parameterized complexity of Diameter and Connectivity in the streaming paradigm. On the positive end, we show that knowing a vertex cover of size k allows for algorithms in the Adjacency List (AL) streaming model whose number of passes is constant and memory is O(logn) for any fixed k. Underlying these algorithms is a method to execute a breadth-first search in O(k) passes and O(klogn) bits of memory. On the negative end, we show that many other parameters lead to lower bounds in the AL model, where Ω(n/p) bits of memory is needed for any p-pass algorithm even for constant parameter values. In particular, this holds for graphs with a known modulator (deletion set) of constant size to a graph that has no induced subgraph isomorphic to a fixed graph H, for most H. For some cases, we can also show one-pass, Ω(nlogn) bits of memory lower bounds. We also prove a much stronger Ω(n2/p) lower bound for Diameter on bipartite graphs. Finally, using the insights we developed into streaming parameterized graph exploration algorithms, we show a new streaming kernelization algorithm for computing a vertex cover of size k. This yields a kernel of 2k vertices (with O(k2) edges) produced as a stream in poly(k) passes and only O(klogn) bits of memory