Zobrazeno 1 - 10
of 198
pro vyhledávání: '"Friesecke, Gero"'
We propose a general approach to find an optimal representation of a quantum many body wave function for a given error margin via global fermionic mode optimization. The stationary point on a fixed rank matrix product state manifold is obtained via a
Externí odkaz:
http://arxiv.org/abs/2406.03449
We study barycenters of $N$ probability measures on $\mathbb{R}^d$ with respect to the $p$-Wasserstein metric ($1
Externí odkaz:
http://arxiv.org/abs/2405.09381
We present fast simulation methods for the self-assembly of complex shapes in two dimensions. The shapes are modeled via a general boundary curve and interact via a standard volume term promoting overlap and an interpenetration penalty. To efficientl
Externí odkaz:
http://arxiv.org/abs/2312.05080
We derive the next order correction to the Dirac exchange energy for the free electron gas in a box with zero boundary conditions in the thermodynamic limit. The correction is of the order of the surface area of the box, and comes from three differen
Externí odkaz:
http://arxiv.org/abs/2303.11370
Autor:
Friesecke, Gero, Penka, Maximilian
The recently introduced Genetic Column Generation (GenCol) algorithm has been numerically observed to efficiently and accurately compute high-dimensional optimal transport plans for general multi-marginal problems, but theoretical results on the algo
Externí odkaz:
http://arxiv.org/abs/2303.07137
We establish existence and uniqueness of the solution to the Dyson equation for the density-density response function in time-dependent density functional theory (TDDFT) in the random phase approximation (RPA). We show that the poles of the RPA densi
Externí odkaz:
http://arxiv.org/abs/2301.13070
We theoretically derive and validate with large scale simulations a remarkably accurate power law scaling of errors for the restricted active space density matrix renormalization group (DMRG-RAS) method [arXiv:2111.06665] in electronic structure calc
Externí odkaz:
http://arxiv.org/abs/2209.14190
Autor:
Friesecke, Gero, Penka, Maximilian
We extend the recently introduced genetic column generation algorithm for high-dimensional multi-marginal optimal transport from symmetric to general problems. We use the algorithm to calculate accurate mesh-free Wasserstein barycenters and cubic Was
Externí odkaz:
http://arxiv.org/abs/2209.09081
Autor:
Vuckovic, Stefan, Gerolin, Augusto, Daas, Timothy J., Bahmann, Hilke, Friesecke, Gero, Gori-Giorgi, Paola
While in principle exact, Kohn-Sham density functional theory -- the workhorse of computational chemistry -- must rely on approximations for the exchange-correlation functional. Despite staggering successes, present-day approximations still struggle
Externí odkaz:
http://arxiv.org/abs/2204.10769
This is a comprehensive review of the strong-interaction limit of density functional theory. It covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact Hohenberg-Kohn DFT, basic aspects of SCE physics such as t
Externí odkaz:
http://arxiv.org/abs/2202.09760