相关论文: Interface to high-performance periodic coupled-clu…
We present the first open release of the DCA++ project, a high-performance research software framework to solve quantum many-body problems with cutting edge quantum cluster algorithms. DCA++ implements the dynamical cluster approximation…
The unitary coupled cluster (UCC) algorithm is one of the most promising implementations of the variational quantum eigensolver for quantum computers. However, for large systems, the number of UCC factors leads to deep quantum circuits,…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
FHI-aims is a quantum mechanics software package based on numeric atom-centered orbitals (NAOs) with broad capabilities for all-electron electronic-structure calculations and ab initio molecular dynamics. It also connects to workflows for…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
Circuit depth reduction is of critical importance for quantum chemistry simulations on current and near term quantum computers. This issue is tackled by introducing a chemically aware strategy for the Unitary Coupled Cluster ansatz. The…
We propose a decoherence-free subspaces (DFS) scheme to realize scalable quantum computation with trapped ions. The spin-dependent Coulomb interaction is exploited, and the universal set of unconventional geometric quantum gates is achieved…
Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo, calls for systematic examination of possible sources of…
The structure of oxide-supported metal nanoclusters plays an essential role in their sharply enhanced catalytic activity over bulk metals. Simulations provide the atomic-scale resolution needed to understand these systems. However, the…
In quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schr\"odinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze the tailored…
The aim of this work is to develop the relevant formalism for performing coupled-cluster (CC) calculations in nuclear matter and neutron star matter, including thereby important correlations to infinite order in the interaction and testing…
The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of…
TC++ is a free/libre open-source software of the transcorrelated (TC) method for first-principles calculation of solids. Here, the TC method is one of the promising wave-function theories that can be applied to periodic systems with…
Finding the ground state of Ising spin glasses is notoriously difficult due to disorder and frustration. Often, this challenge is framed as a combinatorial optimization problem, for which a common strategy employs simulated annealing, a…
The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for designing, optimizing, and understanding the functionality of modern technological…
The NSF Workshop in Quantum Information and Computation for Chemistry assembled experts from directly quantum-oriented fields such as algorithms, chemistry, machine learning, optics, simulation, and metrology, as well as experts in related…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
Atomic ensembles, comprising clouds of atoms addressed by laser fields, provide an attractive system for both the storage of quantum information, and the coherent conversion of quantum information between atomic and optical degrees of…