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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. Expand
Automatic code generation for many-body electronic structure methods: the tensor contraction engine
TLDR
We present an overview of the Tensor Contraction Engine (TCE), a unique effort to address issues of both productivity and performance through automatic code generation. Expand
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 correspondingExpand
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 memoryExpand
A High-Level Approach to Synthesis of High-Performance Codes for Quantum Chemistry
TLDR
This paper discusses an approach to the synthesis of high-performance parallel programs for a class of computations encountered in quantum chemistry and physics that arise in electronic structure modeling. Expand
A performance optimization framework for compilation of tensor contraction expressions into parallel
TLDR
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. Expand
The density matrix renormalization group self-consistent field method: orbital optimization with the density matrix renormalization group method in the active space.
We present the density matrix renormalization group self-consistent field (DMRG-SCF) approach that is analogous to the complete active space self-consisted field (CASSCF) method but instead of usingExpand
On the spin and symmetry adaptation of the density matrix renormalization group method.
We present a spin-adapted density matrix renormalization group (DMRG) algorithm designed to target spin and spatial symmetry states that can be difficult to obtain while using a non-spin-adaptedExpand
Additional global internal contraction in variations of multireference equation of motion coupled cluster theory.
Extensions of multireference equation of motion coupled cluster theory (MR-EOMCC) [D. Datta and M. Nooijen, J. Chem. Phys. 137, 204107 (2012)] are presented that include additional correlationExpand
Automated Operation Minimization of Tensor Contraction Expressions in Electronic Structure Calculations
TLDR
We develop an effective heuristic approach to the operation minimization problem, and demonstrate its effectiveness on tensor contraction expressions for coupled cluster equations. Expand
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