1.2k citations · 1.5k across the 17 of their papers we have counts for
19 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…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
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…
MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
Matthew R. Hennefarth, Younghwan Kim, Bhavnesh Jangid +4
Multiconfiguration pair-density functional theory (MC-PDFT) is a post-MCSCF multireference electronic-structure method that explicitly models strong electron correlation, and linea…
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…
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…
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
Matthew R. Hennefarth, Matthew R. Hermes, Donald G. Truhlar +1
Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings as well as the inherently multiconfigurational c…
State preparation in quantum algorithms for fragment-based quantum chemistry
Ruhee D'Cunha, Matthew Otten, Matthew R. Hermes +2
State preparation for quantum algorithms is crucial for achieving high accuracy in quantum chemistry and competing with classical algorithms. The localized active space unitary cou…
Localized Quantum Chemistry on Quantum Computers
Matthew Otten, Matthew R. Hermes, Riddhish Pandharkar +3
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum al…
The Variational Localized Active Space Self-Consistent Field Method
Matthew R. Hermes, Laura Gagliardi
Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Periodic Electronic Structure Calculations With Density Matrix Embedding Theory
Hung Q. Pham, Matthew R. Hermes, Laura Gagliardi
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured…
Exactly-embedded multiconfigurational self-consistent field theory using density matrix embedding: the localized active space self-consistent field method
Matthew R. Hermes, Laura Gagliardi
Density matrix embedding theory (DMET) is a fully quantum-mechanical embedding method which shows great promise as a method of defeating the inherent exponential cost scaling of mu…
Combining symmetry collective states with coupled cluster theory: Lessons from the Agassi model Hamiltonian
Matthew R. Hermes, Jorge Dukelsky, Gustavo E. Scuseria
The failures of single-reference coupled cluster for strongly correlated many-body systems is flagged at the mean-field level by the spontaneous breaking of one or more physical sy…
Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian
Jacob M Wahlen-Strothman, Thomas M. Henderson, Matthew R. Hermes +5
Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is…