Related papers: Efficient Electronic Structure Theory via Hierarch…
We review our recently developed methods for large-scale electronic structure calculations, both in one-electron theory and many-electron theory. The method are based on the density matrix representation, together with the Wannier state…
We have implemented a parallel version of the Barnes-Hut 3-D N-body tree algorithm under PVM 3.2.5, adopting an SPMD paradigm. We parallelize the problem by decomposing the physical domain by means of the {\bf Orthogonal Recursive…
Quantum annealing provides a way of solving optimization problems by encoding them as Ising spin models which are implemented using physical qubits. The solution of the optimization problem then corresponds to the ground state of the…
Within the framework of many-body perturbation theory based on Green's functions, the $GW$ approximation has emerged as a pivotal method for computing quasiparticle energies and excitation spectra. However, its high computational cost and…
Open many-body quantum systems have attracted renewed interest in the context of quantum information science and quantum transport with biological clusters and ultracold atomic gases. The physical relevance in many-particle bosonic systems…
We present a novel scheme for nuclear structure calculations based on realistic nucleon-nucleon potentials. The essential ingredient is the explicit treatment of the dominant interaction-induced correlations by means of the Unitary…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
We present an approach to derive effective shell-model interactions from microscopic nuclear forces. The similarity-transformed coupled-cluster Hamiltonian decouples the single-reference state of a closed-shell nucleus and provides us with…
Accurate contraction of tensor networks beyond one dimension is essential in various fields including quantum many-body physics. Existing approaches typically rely on approximate contraction schemes and do not provide certified error bars.…
We propose a tensor network encoding the set of all eigenstates of a fully many-body localized system in one dimension. Our construction, conceptually based on the ansatz introduced in Phys. Rev. B 94, 041116(R) (2016), is built from two…
A method is presented for the unbiased numerical computation of two-particle response functions of correlated electron materials via a solution of the dynamical mean-field equations in the presence of a perturbing field. The power of the…
Aluminum alloys are increasingly utilized as lightweight materials in the automobile industry due to their superior capability in withstanding high mechanical loads. A significant challenge impeding the large-scale use of these alloys in…
We have designed a new multi-scale approach for Strongly Correlated Systems by combining the Dynamical Cluster Approximation (DCA) and the recently introduced dual-fermion formalism. This approach employs an exact mapping from a real…
In order to approach the pion--multinucleon problem, we have found it convenient to reformulate the general N--body theory starting from the fully unclusterized (i.e., N <- N) amplitude. If we rewrite such an amplitude in terms of new…
This paper considers clustered multi-task compressive sensing, a hierarchical model that solves multiple compressive sensing tasks by finding clusters of tasks that leverage shared information to mutually improve signal reconstruction. The…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…
We propose an algorithm for the computational homogenization of locally periodic hyperelastic structures undergoing large deformations due to external quasi-static loading. The algorithm performs clustering of macroscopic deformations into…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
Improving the computational efficiency of quantum many-body calculations from a hardware perspective remains a critical challenge. Although field-programmable gate arrays (FPGAs) have recently been exploited to improve the computational…