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Sun, Qiming; Zhang, Xing; Banerjee, Samragni; Bao, Peng; Barbry, Marc; Blunt, Nick S; Bogdanov, Nikolay A; Booth, George H; Chen, Jia; Cui, Zhi-Hao; Eriksen, Janus J; Gao, Yang; Guo, Sheng; Hermann, Jan; Hermes, Matthew R; Koh, Kevin; Koval, Peter; Lehtola, Susi; Li, Zhendong; Liu, Junzi; Mardirossian, Narbe; McClain, James D; Motta, Mario; Mussard, Bastien; Pham, Hung Q; Pulkin, Artem; Purwanto, Wirawan; Robinson, Paul J; Ronca, Enrico; Sayfutyarova, Elvira R; Scheurer, Maximilian; Schurkus, Henry F; Smith, James E T; Sun, Chong; Sun, Shi-Ning; Upadhyay, Shiv; Wagner, Lucas K; Wang, Xiao; White, Alec; Whitfield, James Daniel; Williamson, Mark J; Wouters, Sebastian; Yang, Jun; Yu, Jason M; Zhu, Tianyu; Berkelbach, Timothy C; Sharma, Sandeep; Sokolov, Alexander Yu; Chan, Garnet Kin-Lic.

J Chem Phys; 153(2): 024109, 2020 Jul 14.

Artículo en Inglés | MEDLINE | ID: mdl-32668948

17.

Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Smith, Daniel G A; Burns, Lori A; Simmonett, Andrew C; Parrish, Robert M; Schieber, Matthew C; Galvelis, Raimondas; Kraus, Peter; Kruse, Holger; Di Remigio, Roberto; Alenaizan, Asem; James, Andrew M; Lehtola, Susi; Misiewicz, Jonathon P; Scheurer, Maximilian; Shaw, Robert A; Schriber, Jeffrey B; Xie, Yi; Glick, Zachary L; Sirianni, Dominic A; O'Brien, Joseph Senan; Waldrop, Jonathan M; Kumar, Ashutosh; Hohenstein, Edward G; Pritchard, Benjamin P; Brooks, Bernard R; Schaefer, Henry F; Sokolov, Alexander Yu; Patkowski, Konrad; DePrince, A Eugene; Bozkaya, Ugur; King, Rollin A; Evangelista, Francesco A; Turney, Justin M; Crawford, T Daniel; Sherrill, C David.

J Chem Phys; 152(18): 184108, 2020 May 14.

Artículo en Inglés | MEDLINE | ID: mdl-32414239

18.

An Overview of Self-Consistent Field Calculations Within Finite Basis Sets.

Lehtola, Susi; Blockhuys, Frank; Van Alsenoy, Christian.

Molecules; 25(5)2020 Mar 08.

Artículo en Inglés | MEDLINE | ID: mdl-32182727

19.

Curing basis set overcompleteness with pivoted Cholesky decompositions.

Lehtola, Susi.

J Chem Phys; 151(24): 241102, 2019 Dec 28.

Artículo en Inglés | MEDLINE | ID: mdl-31893881

20.

Stretched or noded orbital densities and self-interaction correction in density functional theory.

Shahi, Chandra; Bhattarai, Puskar; Wagle, Kamal; Santra, Biswajit; Schwalbe, Sebastian; Hahn, Torsten; Kortus, Jens; Jackson, Koblar A; Peralta, Juan E; Trepte, Kai; Lehtola, Susi; Nepal, Niraj K; Myneni, Hemanadhan; Neupane, Bimal; Adhikari, Santosh; Ruzsinszky, Adrienn; Yamamoto, Yoh; Baruah, Tunna; Zope, Rajendra R; Perdew, John P.

J Chem Phys; 150(17): 174102, 2019 May 07.

Artículo en Inglés | MEDLINE | ID: mdl-31067878

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Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials.

Insight on Gaussian Basis Set Truncation Errors in Weak to Intermediate Magnetic Fields with an Approximate Hamiltonian.

Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities.

A call to arms: Making the case for more reusable libraries.

Reproducibility of density functional approximations: How new functionals should be reported.

Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets.

Gas-Phase Peroxyl Radical Recombination Reactions: A Computational Study of Formation and Decomposition of Tetroxides.

DQC: A Python program package for differentiable quantum chemistry.

How good are recent density functionals for ground and excited states of one-electron systems?

Many recent density functionals are numerically ill-behaved.

Spatial Contributions to Nuclear Magnetic Shieldings.

Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking.

Polarized Gaussian basis sets from one-electron ions.

Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets.

PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction.

Recent developments in the PySCF program package.

Psi4 1.4: Open-source software for high-throughput quantum chemistry.

An Overview of Self-Consistent Field Calculations Within Finite Basis Sets.

Curing basis set overcompleteness with pivoted Cholesky decompositions.

Stretched or noded orbital densities and self-interaction correction in density functional theory.