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Works (44)

Scalable Programming Workflows for Validation of Quantum Computers

2021 IEEE/ACM Second International Workshop on Quantum Computing Software (QCS)
2021-11 | Conference paper
DOI: 10.1109/qcs54837.2021.00013
Source: Self-asserted source
Dmitry I. Lyakh

Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

Journal of Chemical Theory and Computation
2021-09-14 | Journal article
DOI: 10.1021/acs.jctc.1c00260
Part of ISSN: 1549-9618
Part of ISSN: 1549-9626
Source: Self-asserted source
Dmitry I. Lyakh

Quantum Computers for High-Performance Computing

IEEE Micro
2021-09-01 | Journal article
DOI: 10.1109/mm.2021.3099140
Part of ISSN: 0272-1732
Part of ISSN: 1937-4143
Source: Self-asserted source
Dmitry I. Lyakh

Composable Programming of Hybrid Workflows for Quantum Simulation

2021 IEEE 18th International Conference on Software Architecture Companion (ICSA-C)
2021-03 | Conference paper
DOI: 10.1109/icsa-c52384.2021.00028
Source: Self-asserted source
Dmitry I. Lyakh

Really Embedding Domain-Specific Languages into C++

2020 IEEE/ACM 6th Workshop on the LLVM Compiler Infrastructure in HPC (LLVM-HPC) and Workshop on Hierarchical Parallelism for Exascale Computing (HiPar)
2020-11 | Conference paper
DOI: 10.1109/llvmhpchipar51896.2020.00012
Source: Self-asserted source
Dmitry I. Lyakh

Pre-exascale accelerated application development: The ORNL Summit experience

IBM Journal of Research and Development
2020-05-01 | Journal article
DOI: 10.1147/jrd.2020.2965881
Part of ISSN: 0018-8646
Part of ISSN: 0018-8646
Source: Self-asserted source
Dmitry I. Lyakh

Establishing the quantum supremacy frontier with a 281 Pflop/s simulation

Quantum Science and Technology
2020-04-28 | Journal article
DOI: 10.1088/2058-9565/ab7eeb
Part of ISSN: 2058-9565
Source: Self-asserted source
Dmitry I. Lyakh

XACC: a system-level software infrastructure for heterogeneous quantum–classical computing

Quantum Science and Technology
2020-02-04 | Journal article
DOI: 10.1088/2058-9565/ab6bf6
Part of ISSN: 2058-9565
Source: Self-asserted source
Dmitry I. Lyakh

Quantum supremacy using a programmable superconducting processor

Nature
2019-10-24 | Journal article
DOI: 10.1038/s41586-019-1666-5
Part of ISSN: 0028-0836
Part of ISSN: 1476-4687
Source: Self-asserted source
Dmitry I. Lyakh

Multilayer Divide-Expand-Consolidate Coupled-Cluster Method: Demonstrative Calculations of the Adsorption Energy of Carbon Dioxide in the Mg-MOF-74 Metal–Organic Framework

The Journal of Physical Chemistry A
2019-10-10 | Journal article
DOI: 10.1021/acs.jpca.9b08077
Part of ISSN: 1089-5639
Part of ISSN: 1520-5215
Source: Self-asserted source
Dmitry I. Lyakh

Domain‐specific virtual processors as a portable programming and execution model for parallel computational workloads on modern heterogeneous high‐performance computing architectures

International Journal of Quantum Chemistry
2019-06-15 | Journal article
DOI: 10.1002/qua.25926
Part of ISSN: 0020-7608
Part of ISSN: 1097-461X
Source: Self-asserted source
Dmitry I. Lyakh

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

The Journal of Chemical Physics
2019-04-07 | Journal article
DOI: 10.1063/1.5046935
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Source: Self-asserted source
Dmitry I. Lyakh

Validating quantum-classical programming models with tensor network simulations

PLOS ONE
2018-12-10 | Journal article
DOI: 10.1371/journal.pone.0206704
Part of ISSN: 1932-6203
Source: Self-asserted source
Dmitry I. Lyakh

Hybrid Programming for Near-Term Quantum Computing Systems

2018 IEEE International Conference on Rebooting Computing (ICRC)
2018-11 | Conference paper
DOI: 10.1109/icrc.2018.8638598
Source: Self-asserted source
Dmitry I. Lyakh

Efficient electronic structure theory via hierarchical scale-adaptive coupled-cluster formalism: I. Theory and computational complexity analysis

Molecular Physics
2018-03-19 | Journal article
DOI: 10.1080/00268976.2017.1367856
Part of ISSN: 0026-8976
Part of ISSN: 1362-3028
Source: Self-asserted source
Dmitry I. Lyakh

A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD)

Molecular Physics
2017-09-17 | Journal article
DOI: 10.1080/00268976.2017.1290836
Part of ISSN: 0026-8976
Part of ISSN: 1362-3028
Source: Self-asserted source
Dmitry I. Lyakh

Aces4: A Platform for Computational Chemistry Calculations with Extremely Large Block-Sparse Arrays

2017 IEEE International Parallel and Distributed Processing Symposium (IPDPS)
2017-05 | Conference paper
DOI: 10.1109/ipdps.2017.108
Source: Self-asserted source
Dmitry I. Lyakh

Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires

Computer Physics Communications
2017-03 | Journal article
DOI: 10.1016/j.cpc.2016.11.002
Part of ISSN: 0010-4655
Source: Self-asserted source
Dmitry I. Lyakh

An efficient tensor transpose algorithm for multicore CPU, Intel Xeon Phi, and NVidia Tesla GPU

Computer Physics Communications
2015 | Journal article
DOI: 10.1016/j.cpc.2014.12.013
EID:

2-s2.0-84922972762
Contributors: Lyakh, D.I.
Source: Self-asserted source
Dmitry I. Lyakh via Scopus - Elsevier

Discontinuities-free complete-active-space state–specific multi–reference coupled cluster theory for describing bond stretching and dissociation

The Journal of Chemical Physics
2015-07-14 | Journal article
DOI: 10.1063/1.4926392
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Source: Self-asserted source
Dmitry I. Lyakh

Scale-adaptive tensor algebra for local many-body methods of electronic structure theory

International Journal of Quantum Chemistry
2014-12-05 | Journal article
DOI: 10.1002/qua.24732
Part of ISSN: 0020-7608
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

Algebraic connectivity analysis in molecular electronic structure theory II: total exponential formulation of second-quantised correlated methods

Molecular Physics
2014-01-17 | Journal article
DOI: 10.1080/00268976.2013.807946
Part of ISSN: 0026-8976
Part of ISSN: 1362-3028
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

Potential energy curves via double electron-attachment calculations: Dissociation of alkali metal dimers

2013 | Journal article
DOI: 10.1063/1.4804164
EID:

2-s2.0-84878373703
Contributors: Musiał, M.; Kowalska-Szojda, K.; Lyakh, D.I.; Bartlett, R.J.
Source: Self-asserted source
Dmitry I. Lyakh via Scopus - Elsevier

The equation-of-motion coupled cluster method for triple electron attached states

The Journal of Chemical Physics
2012-11-07 | Journal article
DOI: 10.1063/1.4763354
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

A remark on the disconnected nature of Lagrange equations in the context of a linear-scaling implementation of the coupled-cluster energy gradients

Molecular Physics
2012-10-01 | Journal article
DOI: 10.1080/00268976.2012.679639
Part of ISSN: 0026-8976
Part of ISSN: 1362-3028
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

Algebraic connectivity analysis in molecular electronic structure theory I: coulomb potential, tensor connectivity,ε-approximation

Molecular Physics
2012-07-20 | Journal article
DOI: 10.1080/00268976.2012.663509
Part of ISSN: 0026-8976
Part of ISSN: 1362-3028
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

Multireference Nature of Chemistry: The Coupled-Cluster View

Chemical Reviews
2012-01-11 | Journal article
DOI: 10.1021/cr2001417
Part of ISSN: 0009-2665
Part of ISSN: 1520-6890
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

Multireference State–Specific Coupled Cluster Theory with a Complete Active Space Reference

Practical Aspects of Computational Chemistry I
2011 | Book chapter
DOI: 10.1007/978-94-007-0919-5_3
Part of ISBN: 9789400709188
Part of ISBN: 9789400709195
Source: Self-asserted source
Dmitry I. Lyakh

State-specific multireference coupled-cluster theory of molecular electronic excited states

Annual Reports Section "C" (Physical Chemistry)
2011 | Journal article
DOI: 10.1039/c1pc90007b
Part of ISSN: 0260-1826
Part of ISSN: 1460-4787
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

The ‘tailored’ CCSD(T) description of the automerization of cyclobutadiene

Chemical Physics Letters
2011-01 | Journal article
DOI: 10.1016/j.cplett.2010.11.058
Part of ISSN: 0009-2614
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference

Challenges and Advances in Computational Chemistry and Physics
2010 | Book chapter
DOI: 10.1007/978-90-481-2885-3_9
Part of ISBN: 9789048128846
Part of ISBN: 9789048128853
Part of ISSN: 2542-4491
Part of ISSN: 2542-4483
Source: Self-asserted source
Dmitry I. Lyakh

Potential energy surfaces of the ground and excited states of 11BH molecule in the multireference coupled cluster theory

2010 | Journal article
EID:

2-s2.0-77954365476
Contributors: Klimenko, T.A.; Ivanov, V.V.; Lyakh, D.I.
Source: Self-asserted source
Dmitry I. Lyakh via Scopus - Elsevier

An adaptive coupled-cluster theory: @CC approach

The Journal of Chemical Physics
2010-12-28 | Journal article
DOI: 10.1063/1.3515476
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

A calculation of spectroscopic parameters for hydrogen fluoride with multi-reference state-specific coupled-cluster method

Chemical Physics Letters
2010-06 | Journal article
DOI: 10.1016/j.cplett.2010.04.075
Part of ISSN: 0009-2614
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives

Physical Chemistry Chemical Physics
2009 | Journal article
DOI: 10.1039/b818590p
Part of ISSN: 1463-9076
Part of ISSN: 1463-9084
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

A generalization of the state-specific complete-active-space coupled-cluster method for calculating electronic excited states

The Journal of Chemical Physics
2008-02-21 | Journal article
DOI: 10.1063/1.2828548
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

State-specific multireference complete-active-space coupled-cluster approach versus other quantum chemical methods: dissociation of the N2molecule

Molecular Physics
2007-05-20 | Journal article
DOI: 10.1080/00268970701332539
Part of ISSN: 0026-8976
Part of ISSN: 1362-3028
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

Dissociation of the fluorine molecule: CASCCSD method and other many-particle models

International Journal of Quantum Chemistry
2006 | Journal article
DOI: 10.1002/qua.21113
Part of ISSN: 0020-7608
Part of ISSN: 1097-461X
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

Multireference State-specific Coupled Cluster Approach with the CAS Reference: Inserting Be into H2

Theoretical Chemistry Accounts
2006-09 | Journal article
DOI: 10.1007/s00214-006-0094-4
Part of ISSN: 1432-881X
Part of ISSN: 1432-2234
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

Potential energy surface of the electron excited states in the state-specific multi-reference coupled cluster theory. Hydrogen fluoride dissociation

Journal of Molecular Structure: THEOCHEM
2006-08 | Journal article
DOI: 10.1016/j.theochem.2006.04.043
Part of ISSN: 0166-1280
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

Excited states in the multireference state-specific coupled-cluster theory with the complete active space reference

The Journal of Chemical Physics
2006-05-14 | Journal article
DOI: 10.1063/1.2190221
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

Automated generation of coupled-cluster diagrams: Implementation in the multireference state-specific coupled-cluster approach with the complete-active-space reference

2005 | Journal article
DOI: 10.1063/1.1824897
EID:

2-s2.0-22944466115
Contributors: Lyakh, D.I.; Ivanov, V.V.; Adamowicz, L.
Source: Self-asserted source
Dmitry I. Lyakh via Scopus - Elsevier

Multireference State-Specific Coupled-Cluster Theory and Multiconfigurationality Index. BH Dissociation

Collection of Czechoslovak Chemical Communications
2005 | Journal article
DOI: 10.1135/cccc20051017
Part of ISSN: 0010-0765
Part of ISSN: 1212-6950
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎

New indices for describing the multi-configurational nature of the coupled cluster wave function

Molecular Physics
2005-08-10 | Journal article
DOI: 10.1080/00268970500083283
Part of ISSN: 0026-8976
Part of ISSN: 1362-3028
Source: Self-asserted source
Dmitry I. Lyakh
grade
Preferred source (of 2)‎
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