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We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developments with our recently proposed Complexity Reduction…

The structure of many real-world optimization problems includes minimization of a nonlinear (or quadratic) functional subject to bound and singly linear constraints (in the form of either equality or bilateral inequality) which are commonly…

Optimization and Control · Mathematics 2010-05-19 Ruhollah Tavakoli

The canonical quantum Hamiltonian eigenvalue problem for an anharmonic oscillator with a Lagrangian L = \dot{\phi}^2/2 - m^2 \phi^2/2 - g m^3 \phi^4 is numerically solved in two ways. One of the ways uses a plain cutoff on the number of…

Quantum Physics · Physics 2013-02-07 Krzysztof Piotr Wójcik

In this paper, we consider the task of efficiently computing the numerical solution of evolutionary complex Ginzburg--Landau equations on Cartesian product domains with homogeneous Dirichlet/Neumann or periodic boundary conditions. To this…

Numerical Analysis · Mathematics 2024-06-19 Marco Caliari , Fabio Cassini

The space nonlocal Allen-Cahn equation is a famous example of fractional reaction-diffusion equations. It is also an extension of the classical Allen-Cahn equation, which is widely used in physics to describe the phenomenon of two-phase…

Numerical Analysis · Mathematics 2025-02-05 Yuxin Zhang , Hengfei Ding

We demonstrate that the dynamics of an open quantum system can be calculated efficiently and with predefined error, provided a basis exists in which the system-environment interactions are local and hence obey the Lieb-Robinson bound. We…

Quantum Physics · Physics 2015-03-19 Giulia Gualdi , Christiane P. Koch

We compute bounce solutions describing false vacuum decay in a Phi**4 model in two dimensions in the Hartree approximation, thus going beyond the usual one-loop corrections to the decay rate. We use zero energy mode functions of the…

High Energy Physics - Theory · Physics 2009-11-10 Jurgen Baacke , Nina Kevlishvili

We develop approximation methods in the hybrid quantization of the Gowdy model with linear polarization and a massless scalar field, for the case of three-torus spatial topology. The loop quantization of the homogeneous gravitational sector…

General Relativity and Quantum Cosmology · Physics 2014-12-01 Mercedes Martín-Benito , Daniel Martín-de Blas , Guillermo A. Mena Marugán

We address the problem of simulating pair-interaction Hamiltonians in n node quantum networks where the subsystems have arbitrary, possibly different, dimensions. We show that any pair-interaction can be used to simulate any other by…

Quantum Physics · Physics 2023-11-27 Pawel Wocjan , Martin Roetteler , Dominik Janzing , Thomas Beth

We study smooth SU(2) solutions of the Hitchin equations on R^2, with the determinant of the complex Higgs field being a polynomial of degree n. When n>=3, there are moduli spaces of solutions, in the sense that the natural L^2 metric is…

Mathematical Physics · Physics 2016-02-17 R. S. Ward

Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…

Materials Science · Physics 2022-01-11 Tina N. Mihm , Tobias Schäfer , Sai Kumar Ramadugu , Andreas Grüneis , James J. Shepherd

For compact self-adjoint operators in Hilbert spaces, two algorithms are proposed to provide fully computable a posteriori error estimate for eigenfunction approximation. Both algorithms apply well to the case of tight clusters and multiple…

Numerical Analysis · Mathematics 2022-07-19 Xuefeng Liu , Tomáš Vejchodský

The quantum $H_3$ integrable system is a 3D system with rational potential related to the non-crystallographic root system $H_3$. It is shown that the gauge-rotated $H_3$ Hamiltonian as well as one of the integrals, when written in terms of…

Mathematical Physics · Physics 2017-01-05 Marcos A. G. García , Alexander V. Turbiner

A generalised extraction procedure for magnetic interactions using effective Hamiltonians is presented that is applicable to systems with more than two sites featuring local spins $S_i \geq 1$. To this end, closed, non-recursive expressions…

Chemical Physics · Physics 2025-06-03 Arta A. Safari , Nikolay A. Bogdanov

We establish that Hitchin's connection exist for any rigid holomorphic family of Kahler structures on any compact pre-quantizable symplectic manifold which satisfies certain simple topological constraints. Using Toeplitz operators we prove…

Differential Geometry · Mathematics 2008-03-13 Jorgen Ellegaard Andersen

We trace a simple mechanical model of a ratchet, and embed its setup in a conventional quasi-two-dimensional electron system in a semiconductor heterostructure. Expressed are two distinct microscopic mechanisms for such systems to serve as…

Mesoscale and Nanoscale Physics · Physics 2009-04-16 Eduard Takhtamirov

We develop a previously proposed gauge-invariant method to integrate out infinite tower of Kaluza-Klein (KK) modes of vector and axialvector mesons in a class of models of holographic QCD (HQCD). The HQCD is reduced by our method to the…

High Energy Physics - Phenomenology · Physics 2010-11-11 Masayasu Harada , Shinya Matsuzaki , Koichi Yamawaki

Due to non-linear structure, iterative Green's function methods can result in multiple different solutions even for simple molecular systems. In contrast to the wave-function methods, a detailed and careful analysis of such molecular…

Chemical Physics · Physics 2021-08-24 Pavel Pokhilko , Dominika Zgid

A rigorous derivation of the density functional via the effective action in the Hohenberg-Kohn theory is outlined. Using the auxiliary field method, in which the electric coupling constant $e^2$ need not be small, we show that the loop…

Other Condensed Matter · Physics 2009-09-22 Yi-Kuo Yu

We present a new method for the numerical evaluation of arbitrary loop integrals in dimensional regularization. We first derive Mellin-Barnes integral representations and apply an algorithmic technique, based on the Cauchy theorem, to…

High Energy Physics - Phenomenology · Physics 2009-11-11 Charalampos Anastasiou , Alejandro Daleo