M. Hermes

发表

Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

H. Najm, S. Hirata, K. Sargsyan, 2017 .

Normal-ordered second-quantized Hamiltonian for molecular vibrations.

S. Hirata, M. Hermes, 2014, The Journal of chemical physics.

Periodic Electronic Structure Calculations With Density Matrix Embedding Theory.

L. Gagliardi, M. Hermes, Hung Q. Pham, 2019, Journal of chemical theory and computation.

Field theory of finite-size effects in Ising-like systems

Jian-Sheng Wang, M. Hermes, A. Esser, 1995 .

Electronic Structure of Strongly Correlated Materials within Density Matrix Embedding Theory

L. Gagliardi, M. Hermes, Hung Q. Pham, 2019 .

Localized Active Space Pair-Density Functional Theory.

C. Cramer, D. Truhlar, L. Gagliardi, 2021, Journal of chemical theory and computation.

Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method.

L. Gagliardi, M. Hermes, 2018, Journal of chemical theory and computation.

Exactly-embedded multiconfigurational self-consistent field theory using density matrix embedding: the localized active space self-consistent field method.

L. Gagliardi, M. Hermes, 2018 .

Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface

M. Hermes, M. Cho, Laura Gagliardi, 2022, The journal of physical chemistry letters.

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory.

L. Gagliardi, M. Hermes, Hung Q. Pham, 2021, The journal of physical chemistry letters.

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

D. Truhlar, M. Hermes, Laura Gagliardi, 2022, Journal of chemical theory and computation.

Analytic gradients for compressed multistate pair-density functional theory

R. Lindh, D. Truhlar, M. Hermes, 2022, Molecular Physics.

Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree-Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves.

S. Hirata, M. Hermes, 2015, The Journal of chemical physics.

Localized Active Space-State Interaction: a Multireference Method for Chemical Insight.

C. Cramer, M. Hermes, Laura Gagliardi, 2022, Journal of chemical theory and computation.

Second-order many-body perturbation expansions of vibrational Dyson self-energies.

S. Hirata, M. Hermes, 2013, The Journal of chemical physics.

First-order Dyson coordinates and geometry.

S. Hirata, M. Hermes, 2013, The journal of physical chemistry. A.

Localized Quantum Chemistry on Quantum Computers

S. Gray, M. Otten, L. Gagliardi, 2021, Journal of chemical theory and computation.

Analytic gradients for state-averaged multiconfiguration pair-density functional theory.

D. Truhlar, L. Gagliardi, M. Hermes, 2020, The Journal of chemical physics.

General-Order Many-Body Green's Function Method.

J. Simons, S. Hirata, M. Hermes, 2015, Journal of chemical theory and computation.

Diagrammatic theories of anharmonic molecular vibrations

S. Hirata, M. Hermes, 2015 .

Recent developments in the PySCF program package.

Timothy C. Berkelbach, George H. Booth, N. S. Blunt, 2020, The Journal of chemical physics.

Stochastic many-body perturbation theory for anharmonic molecular vibrations.

S. Hirata, M. Hermes, 2014, The Journal of chemical physics.

Second-order many-body perturbation theory: an eternal frontier.

S. Hirata, M. Hermes, S. Y. Willow, 2014, The journal of physical chemistry. A.

Convergence Acceleration of Parallel Monte Carlo Second-Order Many-Body Perturbation Calculations Using Redundant Walkers.

So Hirata, Kwang S Kim, Soohaeng Yoo Willow, 2013, Journal of chemical theory and computation.

The Variational Localized Active Space Self-Consistent Field Method.

L. Gagliardi, M. Hermes, Riddhish Pandharkar, 2020, Journal of chemical theory and computation.

Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian.

Thomas M Henderson, Gustavo E Scuseria, Matthew R Hermes, 2016, The Journal of chemical physics.

Multiconfiguration Density-Coherence Functional Theory.

D. Truhlar, L. Gagliardi, M. Hermes, 2021, Journal of chemical theory and computation.

Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method.

C. Cramer, L. Gagliardi, M. Hermes, 2019, The journal of physical chemistry letters.

Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections.

S. Hirata, M. Hermes, M. Keçeli, 2012, The Journal of chemical physics.

Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory.

M. Hermes, Laura Gagliardi, Soumi Haldar, 2023, The journal of physical chemistry letters.

State preparation in quantum algorithms for fragment-based quantum chemistry

M. Hermes, Laura Gagliardi, Ruhee D'Cunha, 2023, 2305.18110.

Linearized Pair-Density Functional Theory.

D. Truhlar, M. Hermes, Laura Gagliardi, 2023, Journal of chemical theory and computation.

A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory.

D. Truhlar, L. Gagliardi, M. Hermes, 2020, The journal of physical chemistry letters.

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states.

R. Lindh, D. Truhlar, L. Gagliardi, 2021, Journal of Chemical Physics.

Combining symmetry collective states with coupled-cluster theory: Lessons from the Agassi model Hamiltonian

Gustavo E. Scuseria, Jorge Dukelsky, G. Scuseria, 2017, 1703.02123.

A Perspective on Sustainable Computational Chemistry Software Development and Integration

Edward F. Valeev, Maricris L. Mayes, David B. Williams-Young, 2023, Journal of chemical theory and computation.

State preparation in quantum algorithms for fragment-based quantum chemistry

M. Otten, M. Hermes, Laura Gagliardi, 2023, 2305.18110.

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

M. Hermes, Laura Gagliardi, Abhishek Mitra, 2023, Journal of chemical theory and computation.

Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems.

M. Hermes, V. Agarawal, Daniel S. King, 2024, Journal of chemical theory and computation.

Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

Gokul Subramanian Ravi, Jennifer R. Glick, Douglas M. Jennewein, 2024, Future Generation Computer Systems.