Susi Lehtola
Susi Lehtola
Software Scientist, Molecular Sciences Software Institute
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Название
Процитировано
Процитировано
Год
Recent developments in libxc—A comprehensive library of functionals for density functional theory
S Lehtola, C Steigemann, MJT Oliveira, MAL Marques
SoftwareX 7, 1-5, 2018
1932018
Microscopic structure of water at elevated pressures and temperatures
CJ Sahle, C Sternemann, C Schmidt, S Lehtola, S Jahn, L Simonelli, ...
Proceedings of the National Academy of Sciences 110 (16), 6301-6306, 2013
1322013
PSI4 1.4: Open-source software for high-throughput quantum chemistry
DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ...
The Journal of chemical physics 152 (18), 184108, 2020
1142020
Recent developments in the PySCF program package
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
The Journal of chemical physics 153 (2), 024109, 2020
822020
Variational, self-consistent implementation of the Perdew–Zunger self-interaction correction with complex optimal orbitals
S Lehtola, H Jónsson
Journal of chemical theory and computation 10 (12), 5324-5337, 2014
742014
Structure of liquid linear alcohols
J Lehtola, M Hakala, K Hamalainen
The Journal of Physical Chemistry B 114 (19), 6426-6436, 2010
732010
Unitary optimization of localized molecular orbitals
S Lehtola, H Jónsson
Journal of chemical theory and computation 9 (12), 5365-5372, 2013
722013
ERKALE—A flexible program package for X‐ray properties of atoms and molecules
J Lehtola, M Hakala, A Sakko, K Hämäläinen
Journal of computational chemistry 33 (18), 1572-1585, 2012
722012
Pipek–Mezey orbital localization using various partial charge estimates
S Lehtola, H Jónsson
Journal of chemical theory and computation 10 (2), 642-649, 2014
562014
Complex orbitals, multiple local minima, and symmetry breaking in Perdew–Zunger self-interaction corrected density functional theory calculations
S Lehtola, M Head-Gordon, H Jónsson
Journal of chemical theory and computation 12 (7), 3195-3207, 2016
482016
CASSCF with extremely large active spaces using the adaptive sampling configuration interaction method
DS Levine, D Hait, NM Tubman, S Lehtola, KB Whaley, M Head-Gordon
Journal of chemical theory and computation 16 (4), 2340-2354, 2020
462020
Stretched or noded orbital densities and self-interaction correction in density functional theory
C Shahi, P Bhattarai, K Wagle, B Santra, S Schwalbe, T Hahn, J Kortus, ...
The Journal of chemical physics 150 (17), 174102, 2019
372019
Universal Signature of Hydrogen Bonding in the Oxygen K-Edge Spectrum of Alcohols
T Pylkkanen, J Lehtola, M Hakala, A Sakko, G Monaco, S Huotari, ...
The Journal of Physical Chemistry B 114 (41), 13076-13083, 2010
302010
Theory and applications of generalized Pipek–Mezey Wannier functions
EO Jonsson, S Lehtola, M Puska, H Jónsson
Journal of chemical theory and computation 13 (2), 460-474, 2017
262017
A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules
S Lehtola
International Journal of Quantum Chemistry 119 (19), e25968, 2019
252019
Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation
S Lehtola, NM Tubman, KB Whaley, M Head-Gordon
The Journal of chemical physics 147 (15), 154105, 2017
232017
Effect of complex-valued optimal orbitals on atomization energies with the Perdew–Zunger self-interaction correction to density functional theory
S Lehtola, EO Jonsson, H Jonsson
Journal of chemical theory and computation 12 (9), 4296-4302, 2016
232016
Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets
TP Rossi, S Lehtola, A Sakko, MJ Puska, RM Nieminen
The Journal of chemical physics 142 (9), 094114, 2015
232015
Contraction of completeness-optimized basis sets: Application to ground-state electron momentum densities
S Lehtola, P Manninen, M Hakala, K Hämäläinen
The Journal of chemical physics 138 (4), 044109, 2013
232013
Assessment of initial guesses for self-consistent field calculations. Superposition of atomic potentials: Simple yet efficient
S Lehtola
Journal of chemical theory and computation 15 (3), 1593-1604, 2019
212019
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