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Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models
TLDR
This paper provides an overview of a program synthesis system for a class of quantum chemistry computations, expressible as a set of tensor contractions and arise in electronic structure modeling.
Automatic code generation for many-body electronic structure methods: the tensor contraction engine
TLDR
An overview of the Tensor Contraction Engine (TCE), a unique effort to address issues of both productivity and performance through automatic code generation that acts like an optimizing compiler.
Equation of motion coupled cluster method for electron attachment
The electron attachment equation of motion coupled cluster (EA‐EOMCC) method is derived which enables determination of the various bound states of an (N+1)‐electron system and the corresponding
The density matrix renormalization group self-consistent field method: orbital optimization with the density matrix renormalization group method in the active space.
TLDR
The DMRG-SCF approach properly describes the multiconfigurational character of the wave function but avoids the exponential scaling of the FCI method and replaces it with a polynomial scaling.
Obtaining the two-body density matrix in the density matrix renormalization group method.
We present an approach that allows to produce the two-body density matrix during the density matrix renormalization group (DMRG) run without an additional increase in the current disk and memory
A performance optimization framework for compilation of tensor contraction expressions into parallel
This paper discusses a program synthesis system to facilitate the generation of high-performance parallel programs for a class of computations encountered in quantum chemistry and physics. These
Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons
The similarity transformed equation-of-motion coupled-cluster (STEOM-CC) method is presented in full detail. Comparisons are made with the Fock space coupled-cluster (FSCC) method and the
A High-Level Approach to Synthesis of High-Performance Codes for Quantum Chemistry
This paper discusses an approach to the synthesis of high-performance parallel programs for a class of computations encountered in quantum chemistry and physics. These computations are expressible as
Additional global internal contraction in variations of multireference equation of motion coupled cluster theory.
TLDR
Extensions of multireference equation of motion coupled cluster theory (MR-EOMCC) are presented that include additional correlation effects into the global, internally contracted similarity transformation, induced by the cluster operators, so that the final uncontracted diagonalization space can be more compact than in the parent MR-E OMCC approach.
Automated Operation Minimization of Tensor Contraction Expressions in Electronic Structure Calculations
TLDR
This paper develops an effective heuristic approach to the operation minimization problem, and demonstrates its effectiveness on tensor contraction expressions for coupled cluster equations.
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