Matthew R. Hermes
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View article: Bridging the gap between molecules and materials in quantum chemistry with localized active spaces
Bridging the gap between molecules and materials in quantum chemistry with localized active spaces Open
The number of materials that "bridge the gap" between single molecules and extended solids, such as metal-organic frameworks and organic semiconductors, has been increasing. Consequently, there is a growing need for modeling approaches tha…
View article: Linearized Pair-Density Functional Theory with Spin-Orbit Coupling
Linearized Pair-Density Functional Theory with Spin-Orbit Coupling Open
We present the inclusion of spin-orbit coupling (SOC) effects in linearized pair-density functional theory (L-PDFT), which is a multi-state extension of multiconfiguration pair-density functional theory (MC-PDFT). Both 1-electron and 2-ele…
View article: Linearized Pair-Density Functional Theory with Spin-Orbit Coupling
Linearized Pair-Density Functional Theory with Spin-Orbit Coupling Open
We present the inclusion of spin-orbit coupling (SOC) effects in linearized pair-density functional theory (L-PDFT), which is a multi-state extension of multiconfiguration pair-density functional theory (MC-PDFT). Both 1-electron and 2-ele…
View article: 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
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 Open
Multiconfiguration pair-density functional theory (MC-PDFT) is a post-MCSCF multireference electronic-structure method that explicitly models strong electron correlation, and linearized pair-density functional theory (L-PDFT) is a recently…
View article: Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods
Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods Open
The oxidative dehydrogenation of propane over supported vanadium oxide catalysts poses significant computational challenges due to complex electronic structure changes along the reaction coordinate, driven primarily by changes in the oxida…
View article: A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits Open
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource requireme…
View article: Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces
Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces Open
The number of materials that ``bridge the gap'' between single molecules and extended solids, such as metal-organic frameworks and organic semiconductors, has been increasing. Consequently, there is a growing need for modeling approaches t…
View article: Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications
Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications Open
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…
View article: Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles
Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles Open
We present a polynomial-scaling algorithm for the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method. In this approach, cluster excitations are selected based on a threshold $\mathnormal{\epsil…
View article: Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles
Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles Open
We present a polynomial-scaling algorithm for the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method. In this approach, cluster excitations are selected based on a threshold $\mathnormal{\epsil…
View article: Enabling Multireference Calculations on Multi-Metallic Systems with Graphic Processing Units
Enabling Multireference Calculations on Multi-Metallic Systems with Graphic Processing Units Open
Modeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and design of new materials. This work describes an initial implementation for performing multireference wave function method localized a…
View article: Enabling Multireference Calculations on Multi-Metallic Systems with Graphic Processing Units
Enabling Multireference Calculations on Multi-Metallic Systems with Graphic Processing Units Open
Modeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and design of new materials. This work describes an initial implementation for performing multireference wave function method localized a…
View article: Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods
Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods Open
The oxidative dehydrogenation of propane over supported vanadium oxide catalysts poses significant computational challenges due to complex electronic structure changes along the reaction coordinate, driven primarily by changes in the oxida…
View article: Density Matrix Embedding Pair-Density Functional Theory for Molecules
Density Matrix Embedding Pair-Density Functional Theory for Molecules Open
We combine density matrix embedding theory (DMET) with multiconfiguration pair-density functional theory (MC-PDFT) to explore finite systems exhibiting localized strong electron correlation effects. This methodology, termed density matrix …
View article: Localized Active Space State Interaction Singles
Localized Active Space State Interaction Singles Open
We introduce localized active space state interaction singles (LASSIS), a multireference electronic structure method that uses two-step diagonalization to model systems characterized by multiple distinct localized centers of strong electro…
View article: Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces
Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces Open
The number of materials that "bridge the gap" between single molecules and extended solids, such as metal-organic frameworks and organic semiconductors, has been increasing. Consequently, there is a growing need for modeling approaches tha…
View article: Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods
Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods Open
Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction and when electronic excited states are involved. Multireference methods, such as complete a…
View article: Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions Open
View article: Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methods
Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methods Open
Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction, as well as when electronic excited states are involved. Multireference methods such as com…
View article: The Localized Active Space Method with Unitary Selective Coupled Cluster
The Localized Active Space Method with Unitary Selective Coupled Cluster Open
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 active space unitary coupled cluster (LAS-UCCSD) method, LA…
View article: Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory Open
Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings, as well as the inherently multiconfigurational character of excited states. As such, one needs a multistat…
View article: State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry
State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry Open
State preparation for quantum algorithms is crucial for achieving high accuracy in quantum chemistry and competing with classical algorithms. The localized active space-unitary coupled cluster (LAS-UCC) algorithm iteratively loads a fragme…
View article: Core Binding Energy Calculations: A Scalable Approach with Quantum Embedding based EOM-CC Method
Core Binding Energy Calculations: A Scalable Approach with Quantum Embedding based EOM-CC Method Open
We investigate the use of density matrix embedding theory to facilitate the computation of core ionization energies (IP) of large molecules at the equation of motion coupled-cluster singles doubles with perturbative triples (EOM-CCSD*) lev…
View article: Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems Open
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 wave function fragments. Correlation between fragments is the…
View article: Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems Open
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 wave function fragments. Correlation between fragments is the…
View article: Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory Open
Compressed multistate pair-density functional theory (CMS-PDFT) is a multistate version of multiconfiguration pair-density functional theory that can capture the correct topology of coupled potential energy surfaces (PESs) around conical i…
View article: Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory Open
Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings as well as the inherently multiconfigurational character of excited states. As such, one needs a multi-stat…
View article: A Perspective on Sustainable Computational Chemistry Software Development and Integration
A Perspective on Sustainable Computational Chemistry Software Development and Integration Open
The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and …
View article: Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding
Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding Open
The optical spectra of neutral oxygen vacancies ($F^0$ centers) in the bulk MgO lattice was investigated using density matrix embedding theory. The impurity Hamiltonian was solved with the complete active space self-consistent field (CAS-D…
View article: Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory
Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory Open
We present a quantum embedding method for ground and excited states of extended systems that uses multiconfiguration pair-density functional theory (MC-PDFT) with densities provided by periodic density matrix embedding theory (pDMET). We c…