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Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function.
J Chem Theory Comput. 2015 Sep 8;11(9):4064-76. doi: 10.1021/acs.jctc.5b00378. Epub 2015 Aug 14.
J Chem Theory Comput. 2015.
PMID: 26575902
Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series.
van Aggelen H, Verstichel B, Bultinck P, Van Neck D, Ayers PW, Cooper DL.
van Aggelen H, et al. Among authors: verstichel b.
J Chem Phys. 2010 Mar 21;132(11):114112. doi: 10.1063/1.3354910.
J Chem Phys. 2010.
PMID: 20331286
Free article.
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Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior.
Verstichel B, van Aggelen H, Van Neck D, Ayers PW, Bultinck P.
Verstichel B, et al.
J Chem Phys. 2010 Mar 21;132(11):114113. doi: 10.1063/1.3354911.
J Chem Phys. 2010.
PMID: 20331287
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Variational second order density matrix study of F3-: importance of subspace constraints for size-consistency.
van Aggelen H, Verstichel B, Bultinck P, Van Neck D, Ayers PW, Cooper DL.
van Aggelen H, et al. Among authors: verstichel b.
J Chem Phys. 2011 Feb 7;134(5):054115. doi: 10.1063/1.3532409.
J Chem Phys. 2011.
PMID: 21303100
Free article.
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Considerations on describing non-singlet spin states in variational second order density matrix methods.
van Aggelen H, Verstichel B, Bultinck P, Van Neck D, Ayers PW.
van Aggelen H, et al. Among authors: verstichel b.
J Chem Phys. 2012 Jan 7;136(1):014110. doi: 10.1063/1.3672087.
J Chem Phys. 2012.
PMID: 22239772
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Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms.
Van Aggelen H, Bultinck P, Verstichel B, Van Neck D, Ayers PW.
Van Aggelen H, et al. Among authors: verstichel b.
Phys Chem Chem Phys. 2009 Jul 21;11(27):5558-60. doi: 10.1039/b907624g.
Phys Chem Chem Phys. 2009.
PMID: 19842471
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Variational two-particle density matrix calculation for the Hubbard model below half filling using spin-adapted lifting conditions.
Verstichel B, van Aggelen H, Poelmans W, Van Neck D.
Verstichel B, et al.
Phys Rev Lett. 2012 May 25;108(21):213001. doi: 10.1103/PhysRevLett.108.213001. Epub 2012 May 21.
Phys Rev Lett. 2012.
PMID: 23003247
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QuantumATK: an integrated platform of electronic and atomic-scale modelling tools.
Smidstrup S, Markussen T, Vancraeyveld P, Wellendorff J, Schneider J, Gunst T, Verstichel B, Stradi D, Khomyakov PA, Vej-Hansen UG, Lee ME, Chill ST, Rasmussen F, Penazzi G, Corsetti F, Ojanperä A, Jensen K, Palsgaard MLN, Martinez U, Blom A, Brandbyge M, Stokbro K.
Smidstrup S, et al. Among authors: verstichel b.
J Phys Condens Matter. 2020 Jan 1;32(1):015901. doi: 10.1088/1361-648X/ab4007. Epub 2019 Aug 30.
J Phys Condens Matter. 2020.
PMID: 31470430
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