Nicholas Mayhall
Nicholas Mayhall
Associate Prof., Virginia Tech
E-mailová adresa ověřena na: - Domovská stránka
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
An adaptive variational algorithm for exact molecular simulations on a quantum computer
HR Grimsley, SE Economou, E Barnes, NJ Mayhall
Nature communications 10 (1), 3007, 2019
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
qubit-adapt-vqe: An adaptive algorithm for constructing hardware-efficient ansätze on a quantum processor
HL Tang, VO Shkolnikov, GS Barron, HR Grimsley, NJ Mayhall, E Barnes, ...
PRX Quantum 2 (2), 020310, 2021
Molecules-in-molecules: An extrapolated fragment-based approach for accurate calculations on large molecules and materials
NJ Mayhall, K Raghavachari
Journal of chemical theory and computation 7 (5), 1336-1343, 2011
Efficient symmetry-preserving state preparation circuits for the variational quantum eigensolver algorithm
BT Gard, L Zhu, GS Barron, NJ Mayhall, SE Economou, E Barnes
npj Quantum Information 6 (1), 10, 2020
Is the trotterized uccsd ansatz chemically well-defined?
HR Grimsley, D Claudino, SE Economou, E Barnes, NJ Mayhall
Journal of chemical theory and computation 16 (1), 1-6, 2019
Adaptive quantum approximate optimization algorithm for solving combinatorial problems on a quantum computer
L Zhu, HL Tang, GS Barron, FA Calderon-Vargas, NJ Mayhall, E Barnes, ...
Physical Review Research 4 (3), 033029, 2022
Many-overlapping-body (MOB) expansion: A generalized many body expansion for nondisjoint monomers in molecular fragmentation calculations of covalent molecules
NJ Mayhall, K Raghavachari
Journal of chemical theory and computation 8 (8), 2669-2675, 2012
Investigation of Gaussian4 theory for transition metal thermochemistry
NJ Mayhall, K Raghavachari, PC Redfern, LA Curtiss
The Journal of Physical Chemistry A 113 (17), 5170-5175, 2009
Computational quantum chemistry for multiple-site Heisenberg spin couplings made simple: Still only one spin–flip required
NJ Mayhall, M Head-Gordon
The journal of physical chemistry letters 6 (10), 1982-1988, 2015
Automatic partition of orbital spaces based on singular value decomposition in the context of embedding theories
D Claudino, NJ Mayhall
Journal of Chemical Theory and Computation 15 (2), 1053-1064, 2019
Gate-free state preparation for fast variational quantum eigensolver simulations
OR Meitei, BT Gard, GS Barron, DP Pappas, SE Economou, E Barnes, ...
npj Quantum Information 7 (1), 155, 2021
Gaussian Development Version, revision G. 01; Gaussian, Inc
MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ...
Wallingford, CT, 2009
A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations
NJ Mayhall, M Goldey, M Head-Gordon
Journal of chemical theory and computation 10 (2), 589-599, 2014
Spin–flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules
NJ Mayhall, PR Horn, EJ Sundstrom, M Head-Gordon
Physical Chemistry Chemical Physics 16 (41), 22694-22705, 2014
Adaptive, problem-tailored variational quantum eigensolver mitigates rough parameter landscapes and barren plateaus
HR Grimsley, GS Barron, E Barnes, SE Economou, NJ Mayhall
npj Quantum Information 9 (1), 19, 2023
Unusual products observed in gas-phase WxOy−+ H2O and D2O reactions
DW Rothgeb, E Hossain, AT Kuo, JL Troyer, CC Jarrold, NJ Mayhall, ...
The Journal of chemical physics 130 (12), 2009
Selected configuration interaction in a basis of cluster state tensor products
V Abraham, NJ Mayhall
Journal of Chemical Theory and Computation 16 (10), 6098-6113, 2020
ONIOM-based QM: QM electronic embedding method using Löwdin atomic charges: Energies and analytic gradients
NJ Mayhall, K Raghavachari, HP Hratchian
The Journal of chemical physics 132 (11), 2010
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Články 1–20