15 citations · 22 across the 10 of their papers we have counts for
10 papers
Multireference Density Matrix Embedding for Spin-Phonon Relaxation
Shreya Verma, Antonio L. Mariano, Matthew R. Hermes +3
Spin-phonon coupling governs magnetic relaxation in numerous systems including single-molecule magnets and molecular spin qubits. In most cases, the accurate prediction of spin rel…
Sample-based quantum diagonalization as parallel fragment solver for the localized active space self-consistent field method
Qiaohong Wang, Mario Motta, Ruhee D'Cunha +7
Accurately and efficiently describing strongly correlated electronic systems is a central challenge in quantum computational chemistry, with classical and quantum computers. The lo…
A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
Yuri Alexeev, Victor S. Batista, Nicholas Bauman +27
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owin…
Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications
Shreya Verma, Abhishek Mitra, Qiaohong Wang +8
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their…
Enabling Multireference Calculations on Multi-Metallic Systems with Graphic Processing Units
Valay Agarawal, Rishu Khurana, Cong Liu +3
Modeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and design of new materials. This work describes an initial implementation for…
Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory
Adam E. A. Fouda, Bhavnesh Jangid, Eetu Pelimanni +4
Efficiently and accurately computing molecular Auger electron spectra for larger systems is limited by the increasing complexity of the scaling in the number of doubly ionized fina…
Non-unitary Variational Quantum Eigensolver with the Localized Active Space Method and Cost Mitigation
Qiaohong Wang, Ruhee D'Cunha, Abhishek Mitra +4
Accurately describing strongly correlated systems with affordable quantum resources remains a central challenge for quantum chemistry applications on near and intermediate-term qua…
Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methods
Qiaohong Wang, Valay Agarawal, Matthew R. Hermes +4
Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction, as well as when electronic exci…
The Localized Active Space Method with Unitary Selective Coupled Cluster
Abhishek Mitra, Ruhee D'Cunha, Qiaohong Wang +5
We introduce a hybrid quantum-classical algorithm, the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method. Derived from the localized…
Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
Valay Agarawal, Daniel King, Matthew R. Hermes +1
The localized active space self consistent field (LASSCF) method factorizes a complete active space (CAS) wave function into an antisymmetrized product of localized active space wa…