Results 101 to 110 of about 677,232 (187)

Deployment-Matched Allocation of PBE, mBJ, and HSE06 for Band-Gap Screening Under Chemical and Protocol Shifts. [PDF]

J Comput Chem
Yu X.
europepmc   +1 more source

Dielectric-dependent hybrid functional based on meta-GGA. [PDF]

Nat Commun
Riemelmoser S, Xu X, Pasquarello A.
europepmc   +1 more source

CONVERGENCE OF NEWTON’S METHOD UNDER THE GAMMA CONDITION

, 2006
We provide a semilocal as well as a local convergence analysis of Newton’s method using the gamma condition [1], [10], [11]. Using more precise majorizing sequences than before [4], [8]—[11] and under at least as weak hypotheses, we provide in the ...
Cameron University U. S. A, Ioannis K. Argyros   +1 more
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Comparing Symmetry-Adapted Perturbation Theory to Intermolecular Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals. [PDF]

J Chem Theory Comput
Puthillathu N, Gray M, Herbert JM.
europepmc   +1 more source

BOS-TMC Data Set: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States. [PDF]

J Chem Inf Model
Garrison AG, Toney JW, Nikolaeva T, St Michel RG, Stein CJ, Kulik HJ.   +5 more
europepmc   +1 more source

Nonlocal Orbital-Free Kinetic Energy Functional from the Jellium-with-Gap Model for Finite Systems. [PDF]

J Chem Theory Comput
Bhattacharjee A, Jana S, Śmiga S, Samal P.   +3 more
europepmc   +1 more source

Data-Driven Learning of Optimal Position-Dependent Exact-Exchange Energy Density Mixing for Improved Density Functionals. [PDF]

J Phys Chem A
Kaupp M, Kovács N, Wodyński A.
europepmc   +1 more source

Benchmarking the Performance of Different Density Functionals for Quantum Anharmonic Vibrational Spectral Calculations. [PDF]

Chem Asian J
Sharma D, Prakash N, Sharma M, Roy TK.
europepmc   +1 more source

Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces. [PDF]

J Chem Theory Comput
Yu NK, Voss J, Medford AJ.
europepmc   +1 more source

Convergencia semilocal de un método de Newton de dos pasos

, 2008
. We provide a semilocal convergence analysis for a cubically convergent two-step Newton method (2) recently introduced by H. Homeier [8], [9], and also studied by A. Ӧzban [13].
Argyros, Ioannis K.
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