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1. Key Role of Density Functional Approximation in Predicting M-N-C Catalyst Activities for Oxygen Reduction NSTL国家科技图书文献中心

Henderson, Brett |  Donnecke, Sofia... -  《The journal of physical chemistry, C. Nanomaterials and interfaces》 - 2024,128(38) - 15899~15911 - 共13页

摘要:Metal-nitrogen-carbon (M-N-C) motifs present intriguing structural and electronic properties for a number of applications, including as oxygen reduction catalysts. However, computational investigation...
关键词: SPIN-STATE ENERGETICS |  TRANSITION-METAL-COMPLEXES |  SCALING RELATIONS |  WATER OXIDATION |  PORPHYRIN |  O-2 |  ENERGY |  STEREOCHEMISTRY |  EXCHANGE |  BINDING

2. Efficient Construction of Involutory Linear Combinations of Anticommuting Pauli Generators for Large-Scale Iterative Qubit Coupled Cluster Calculations NSTL国家科技图书文献中心

Ryabinkin, Ilya G. |  Jena, Andrew J.... -  《Journal of chemical theory and computation: JCTC》 - 2023,19(6) - 1722~1733 - 共12页 - 被引量:1

摘要:We present an efficient method for construction of a fully anticommutative set of Pauli generators (elements of the Pauli group) from a commutative set of operators that are composed exclusively from ...
关键词: VARIATIONAL QUANTUM EIGENSOLVER |  BASIS-SETS

3. On the Importance of Well-Defined Thermal Correlation Functions in Simulating Vibronic Spectra EI 工程索引 SCIE Web of Science核心 NSTL国家科技图书文献中心

Gherib, Rami |  Genin, Scott N.... -  《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 - 2022,126(24) - 3947~3956 - 共10页 - 被引量:5

摘要:Two difficulties associated with the computations of thermal vibrational correlation functions are discussed. The first one is the lack of a well-behaved expression that is valid at both hightemperatu...
关键词: FRANCK-CONDON |  ABSORPTION-SPECTRA |  ELECTRONIC-SPECTRA |  EXCITED-STATE |  MODELS

4. Modified Slater exchange potential with correct uniform electron gas limit SCOPUS Scopus数据库 SCIE Web of Science核心 NSTL国家科技图书文献中心

Gaiduk, Alex P. |  Ryabinkin, Ilya G.... -  《Canadian Journal of Chemistry》 - 2015,93(1) - 91~97 - 共7页 - 被引量:3

摘要:Bulat and Levy recently deduced an expansion for the exact-exchange potential whose leading term is Slater's averaged exchange-charge potential modified through the inclusion of orbital eigenvalues. W...
关键词: density functional theory |  Slater potential |  optimized effective potential |  uniform electron gas |  local density approximation

5. Thawed Gaussian Wavepacket Dynamics with Δ-Machine-Learned Potentials NSTL国家科技图书文献中心

Gherib, Rami |  Ryabinkin, Ilya G.... -  《The journal of physical chemistry,A.Molecules, spectroscopy, kinetics, environment, & general theory》 - 2024,128(42) - 9287~9301 - 共15页

摘要:A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the an...

6. Iterative Qubit Coupled Cluster Approach with Efficient Screening of Generators SCIE Web of Science核心 SCOPUS Scopus数据库 NSTL国家科技图书文献中心

Ryabinkin, Ilya G. |  Lang, Robert A.... -  《Journal of chemical theory and computation: JCTC》 - 2020,16(2) - 1055~1063 - 共9页 - 被引量:86

摘要:An iterative version of the qubit coupled cluster (QCC) method [I. G. Ryabinkin et al., J. Chem. Theory Comput. 2019, 14, 6317] is proposed. The new method seeks to find ground electronic energies of ...

7. Revising the measurement process in the variational quantum eigensolver: is it possible to reduce the number of separately measured operators? SCOPUS Scopus数据库 SCIE Web of Science核心 EI 工程索引 NSTL国家科技图书文献中心

Izmaylov, Artur F. |  Yen, Tzu-Ching... -  《Chemical science》 - 2019,10(13) - 3746~3755 - 共10页 - 被引量:7

摘要:Current implementations of the Variational Quantum Eigensolver (VQE) technique for solving the electronic structure problem involve splitting the system qubit Hamiltonian into parts whose elements com...

8. Constrained Variational Quantum Eigensolver: Quantum Computer Search Engine in the Fock Space SCIE Web of Science核心 SCOPUS Scopus数据库 NSTL国家科技图书文献中心

Ryabinkin, Ilya G. |  Genin, Scott N.... -  《Journal of chemical theory and computation: JCTC》 - 2019,15(1) - 249~255 - 共7页 - 被引量:58

摘要:Variational quantum eigensolver (VQE) is an efficient computational method promising chemical accuracy in electronic structure calculations on a universal-gate quantum computer. However, such a simple...

9. Qubit Coupled Cluster Method: A Systematic Approach to Quantum Chemistry on a Quantum Computer NSTL国家科技图书文献中心

Ryabinkin, Ilya G. |  Yen, Tzu-Ching... -  《Journal of chemical theory and computation: JCTC》 - 2018,14(12) - 6317~6326 - 共10页 - 被引量:148

摘要:A unitary coupled cluster (UCC) form for the wave function in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron ...

10. Relation between fermionic and qubit mean fields in the electronic structure problem NSTL国家科技图书文献中心

Ryabinkin, Ilya G. |  Genin, Scott N.... -  《The Journal of Chemical Physics》 - 2018,149(21) - 共5页 - 被引量:12

摘要:For quantum computing applications, the electronic Hamiltonian for the electronic structure problem needs to be unitarily transformed into a qubit form. We found that mean-field procedures on the orig...
检索条件作者:Ryabinkin, Ilya G.

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