10 papers
Stochastic Cluster Expansion for Excited State Energies
Annabelle Canestraight, Russell Miller, Libor Veis +1
Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructi…
Strongly entangled Quantum Spin Rings driven by Hückel rule
Manish Kumar, Deng-Yuan Li, Zhangyu Yuan +11
Quantum spin rings represent an intriguing platform for studying unconventional magnetic order and exotic quantum phases, and they are also promising materials for emerging quantum…
Why Projection-Based DMRG-in-DFT Cannot Be Exact, Even with the Exact Exchange-Correlation Functional
Enzo Monino, Daria Drwal, MichaÅ Hapka +2
We establish the theoretical foundations for embedding a correlated wave function in an environment formed by Kohn-Sham orbitals. We show that introducing an approximation which eq…
A Stochastic Cluster Expansion for Electronic Correlation in Large Systems
Annabelle Canestraight, Anthony J. Dominic, Andres Montoya-Castillo +2
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalizat…
Projection-based DMRG-in-DFT embedding corrected by non-additive exchange-correlation
Enzo Monino, Daria Drwal, Pavel Beran +3
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy…
Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry
Nicholas Bauman, Ajay Panyala, Libor Veis +7
The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational…