Erdal Mutlu
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View article: Electronic structure simulations in the cloud computing environment
Electronic structure simulations in the cloud computing environment Open
The transformative impact of modern computational paradigms and technologies, such as high-performance computing (HPC), quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable c…
View article: Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory
Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory Open
Polariton chemistry has attracted great attention as a potential route to modify chemical structure, properties, and reactivity through strong interactions among molecular electronic, vibrational, or rovibrational degrees of freedom. A rig…
View article: Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory
Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory Open
Polariton chemistry has attracted great attention as a potential route to modify chemical structure, properties, and reactivity through strong interactions between molecular electronic, vibrational, or rovibrational degrees of freedom. A r…
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: TAMM: Tensor algebra for many-body methods
TAMM: Tensor algebra for many-body methods Open
Tensor algebra operations such as contractions in computational chemistry consume a significant fraction of the computing time on large-scale computing platforms. The widespread use of tensor contractions between large multi-dimensional te…
View article: Real-time Equation-of-Motion Coupled-Cluster Cumulant Green's Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-body Methods Infrastructure
Real-time Equation-of-Motion Coupled-Cluster Cumulant Green's Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-body Methods Infrastructure Open
We report the implementation of the real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function method [J. Chem. Phys. 152, 174113 (2020)] within the Tensor Algebra for Many-body Methods (TAMM) infrastructure. TAMM i…
View article: ExaChem/exachem
ExaChem/exachem Open
Open Source Exascale Computational Chemistry Software
View article: Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer
Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer Open
Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results ob…
View article: Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer
Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer Open
Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses results obtain…
View article: TAMM: Tensor Algebra for Many-body Methods
TAMM: Tensor Algebra for Many-body Methods Open
Tensor contraction operations in computational chemistry consume significant fractions of computing time on large-scale computing platforms. The widespread use of tensor contractions between large multi-dimensional tensors in describing el…
View article: From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape Open
Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemist…
View article: COMET: A Domain-Specific Compilation of High-Performance Computational Chemistry
COMET: A Domain-Specific Compilation of High-Performance Computational Chemistry Open
The computational power increases over the past decades havegreatly enhanced the ability to simulate chemical reactions andunderstand ever more complex transformations. Tensor contractions are the fundamental computational building block o…