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Ab Initio Electronic Structure Methods

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Extended tight‐binding quantum chemistry methods

Advanced Review
Christoph Bannwarth, Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Philipp Pracht, Jakob Seibert, Sebastian Spicher, Stefan Grimme
Published Online: Aug 10 2020
DOI:10.1002/wcms.1493

Abstract Full article on Wiley Online Library:   HTML | PDF
The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data

Advanced Review
Daniel G. A. Smith, Doaa Altarawy, Lori A. Burns, Matthew Welborn, Levi N. Naden, Logan Ward, Sam Ellis, Benjamin P. Pritchard, T. Daniel Crawford
Published Online: Jul 31 2020
DOI:10.1002/wcms.1491

Abstract Full article on Wiley Online Library:   HTML | PDF
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

Software Focus
Stefan Seritan, Christoph Bannwarth, Bryan S. Fales, Edward G. Hohenstein, Christine M. Isborn, Sara I. L. Kokkila‐Schumacher, Xin Li, Fang Liu, Nathan Luehr, James W. Snyder, Chenchen Song, Alexey V. Titov, Ivan S. Ufimtsev, Lee‐Ping Wang, Todd J. Martínez
Published Online: Jul 26 2020
DOI:10.1002/wcms.1494

Abstract Full article on Wiley Online Library:   HTML | PDF
First‐principles dynamics of photoexcited molecules and materials towards a quantum description

Advanced Review
Peiwei You, Daqiang Chen, Chao Lian, Cui Zhang, Sheng Meng
Published Online: Jul 21 2020
DOI:10.1002/wcms.1492

Abstract Full article on Wiley Online Library:   HTML | PDF
The prospects of quantum computing in computational molecular biology

Advanced Review
Charlotte M. Deane, Simon C. Benjamin, Garrett M. Morris, Jiye Shi, Martin Strahm, Carlos Outeiral
Published Online: May 23 2020
DOI:10.1002/wcms.1481

Abstract Full article on Wiley Online Library:   HTML | PDF
Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Advanced Review
Elfi Kraka, Wenli Zou, Yunwen Tao
Published Online: May 11 2020
DOI:10.1002/wcms.1480

Abstract Full article on Wiley Online Library:   HTML | PDF
Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments

Advanced Review
Hong Jiang, Yue‐Chao Wang, Zhi‐Hao Cui, Min‐Ye Zhang
Published Online: Apr 16 2020
DOI:10.1002/wcms.1476

Abstract Full article on Wiley Online Library:   HTML | PDF
Multi‐coefficients correlation methods

Focus Article
Wenna Zhang, Xirui Kong, Sheng Liu, Yan Zhao
Published Online: Mar 25 2020
DOI:10.1002/wcms.1474

Abstract Full article on Wiley Online Library:   HTML | PDF
Coupled cluster theory in the condensed phase within the singles‐T density scheme for the environment response

Advanced Review
Marco Caricato
Published Online: Jan 22 2020
DOI:10.1002/wcms.1463

Abstract Full article on Wiley Online Library:   HTML | PDF
Generalized Kohn‐Sham energy decomposition analysis and its applications

Advanced Review
Peifeng Su, Zhen Tang, Wei Wu
Published Online: Jan 13 2020
DOI:10.1002/wcms.1460

Abstract Full article on Wiley Online Library:   HTML | PDF
adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods

Software Focus
Andreas Dreuw, Dirk R. Rehn, Thomas Fransson, Maximilian Scheurer, Michael F. Herbst
Published Online: Jan 09 2020
DOI:10.1002/wcms.1462

Abstract Full article on Wiley Online Library:   HTML | PDF
Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators

Advanced Review
Guillaume Acke, Stijn De Baerdemacker, Ángel Martín Pendás, Patrick Bultinck
Published Online: Dec 30 2019
DOI:10.1002/wcms.1456

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent developments in symmetry‐adapted perturbation theory

Advanced Review
Konrad Patkowski
Published Online: Nov 28 2019
DOI:10.1002/wcms.1452

Abstract Full article on Wiley Online Library:   HTML | PDF
Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

Advanced Review
Róbert Izsák
Published Online: Sep 12 2019
DOI:10.1002/wcms.1445

Abstract Full article on Wiley Online Library:   HTML | PDF
The Chronus Quantum software package

Advanced Review
Xiaosong Li, Edward F. Valeev, A. Eugene DePrince, Feizhi Ding, Joshua J. Goings, Joseph Kasper, Andrew Wildman, Lauren Koulias, Daniel R. Nascimento, Chad E. Hoyer, Patrick Lestrange, Torin F. Stetina, Shichao Sun, Alessio Petrone, David B. Williams‐Young
Published Online: Sep 10 2019
DOI:10.1002/wcms.1436

Abstract Full article on Wiley Online Library:   HTML | PDF
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions

Advanced Review
Giovanni Bistoni
Published Online: Aug 22 2019
DOI:10.1002/wcms.1442

Abstract Full article on Wiley Online Library:   HTML | PDF
Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

Advanced Review
Ying Dai, Baibiao Huang, Wei Wei
Published Online: Aug 16 2019
DOI:10.1002/wcms.1441

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical X‐ray spectroscopy of transition metal compounds

Advanced Review
Sergey I. Bokarev, Oliver Kühn
Published Online: Jul 24 2019
DOI:10.1002/wcms.1433

Abstract Full article on Wiley Online Library:   HTML | PDF
The quantum chemistry of attosecond molecular science

Advanced Review
Alicia Palacios, Fernando Martín
Published Online: Jul 18 2019
DOI:10.1002/wcms.1430

Abstract Full article on Wiley Online Library:   HTML | PDF
Stochastic density functional theory

Advanced Review
Roi Baer, Daniel Neuhauser, Eran Rabani, Ben Shpiro, Marcel D. Fabian
Published Online: Apr 17 2019
DOI:10.1002/wcms.1412

Abstract Full article on Wiley Online Library:   HTML | PDF
Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

Advanced Review
Qijing Zheng, Weibin Chu, Chuanyu Zhao, Lili Zhang, Hongli Guo, Yanan Wang, Xiang Jiang, Jin Zhao
Published Online: Mar 14 2019
DOI:10.1002/wcms.1411

Abstract Full article on Wiley Online Library:   HTML | PDF
The SMFA program for quantum chemistry calculations on large molecules

Software Focus
Rika Kobayashi, Matthew A. Addicoat, Andrew T.B. Gilbert, Roger D. Amos, Michael A. Collins
Published Online: Mar 01 2019
DOI:10.1002/wcms.1413

Abstract Full article on Wiley Online Library:   HTML | PDF
Reduced‐scaling coupled cluster response theory: Challenges and opportunities

Advanced Review
Roberto Di Remigio, Alexandre P. Bazanté, Ashutosh Kumar, T. Daniel Crawford
Published Online: Jan 08 2019
DOI:10.1002/wcms.1406

Abstract Full article on Wiley Online Library:   HTML | PDF
Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity

Advanced Review
Miquel Solà
Published Online: Dec 14 2018
DOI:10.1002/wcms.1404

Abstract Full article on Wiley Online Library:   HTML | PDF
Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems

Advanced Review
Lisa Pecher, Ralf Tonner
Published Online: Nov 16 2018
DOI:10.1002/wcms.1401

Abstract Full article on Wiley Online Library:   HTML | PDF
Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond

Advanced Review
Toni M. Maier, Alexei V. Arbuznikov, Martin Kaupp
Published Online: Jul 20 2018
DOI:10.1002/wcms.1378

Abstract Full article on Wiley Online Library:   HTML | PDF
Explicitly correlated local coupled‐cluster methods using pair natural orbitals

Advanced Review
Qianli Ma, Hans‐Joachim Werner
Published Online: Jul 11 2018
DOI:10.1002/wcms.1371

Abstract Full article on Wiley Online Library:   HTML | PDF
Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method

Advanced Review
Mario Motta, Shiwei Zhang
Published Online: May 25 2018
DOI:10.1002/wcms.1364

Abstract Full article on Wiley Online Library:   HTML | PDF
Periodic and fragment models based on the local correlation approach

Advanced Review
Denis Usvyat, Lorenzo Maschio, Martin Schütz
Published Online: Jan 17 2018
DOI:10.1002/wcms.1357

Abstract Full article on Wiley Online Library:   HTML | PDF
The GW approximation: content, successes and limitations

Advanced Review
Lucia Reining
Published Online: Dec 27 2017
DOI:10.1002/wcms.1344

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational challenges in Astrochemistry

Advanced Review
Malgorzata Biczysko, Julien Bloino, Cristina Puzzarini
Published Online: Nov 23 2017
DOI:10.1002/wcms.1349

Abstract Full article on Wiley Online Library:   HTML | PDF
Real‐time time‐dependent electronic structure theory

Advanced Review
Joshua J. Goings, Patrick J. Lestrange, Xiaosong Li
Published Online: Sep 28 2017
DOI:10.1002/wcms.1341

Abstract Full article on Wiley Online Library:   HTML | PDF
PySCF: the Python‐based simulations of chemistry framework

Software Focus
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James D. McClain, Elvira R. Sayfutyarova, Sandeep Sharma, Sebastian Wouters, Garnet Kin‐Lic Chan
Published Online: Sep 28 2017
DOI:10.1002/wcms.1340

Abstract Full article on Wiley Online Library:   HTML | PDF
BAGEL: Brilliantly Advanced General Electronic‐structure Library

Software Focus
Toru Shiozaki
Published Online: Aug 29 2017
DOI:10.1002/wcms.1331

Abstract Full article on Wiley Online Library:   HTML | PDF
Software update: the ORCA program system, version 4.0

Software Focus
Frank Neese
Published Online: Jul 17 2017
DOI:10.1002/wcms.1327

Abstract Full article on Wiley Online Library:   HTML | PDF
The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications

Advanced Review
Dmitri G. Fedorov
Published Online: Jun 20 2017
DOI:10.1002/wcms.1322

Abstract Full article on Wiley Online Library:   HTML | PDF
The divide–expand–consolidate coupled cluster scheme

Advanced Review
Poul Jørgensen, Kasper Kristensen, Dmytro Bykov, Pablo Baudin, Thomas Kjærgaard
Published Online: Jun 05 2017
DOI:10.1002/wcms.1319

Abstract Full article on Wiley Online Library:   HTML | PDF
Prospects of spintronics based on 2D materials

Advanced Review
Ching‐Ray Chang, Sandhya Chintalapati, Qingyun Wu, Minggang Zeng, Aizhu Wang, Ming Yang, Lei Shen, Yuan Ping Feng
Published Online: Apr 21 2017
DOI:10.1002/wcms.1313

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomistic mechanisms of van der Waals epitaxy and property optimization of layered materials

Advanced Review
Jin‐Ho Choi, Ping Cui, Wei Chen, Jun‐Hyung Cho, Zhenyu Zhang
Published Online: Feb 07 2017
DOI:10.1002/wcms.1300

Abstract Full article on Wiley Online Library:   HTML | PDF
First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure

Advanced Review
Johannes Hoja, Anthony M. Reilly, Alexandre Tkatchenko
Published Online: Dec 19 2016
DOI:10.1002/wcms.1294

Abstract Full article on Wiley Online Library:   HTML | PDF
Challenges in large scale quantum mechanical calculations

Advanced Review
Luigi Genovese, Michel Masella, Thierry Deutsch, Georg Huhs, Stephan Mohr, Laura E. Ratcliff
Published Online: Nov 07 2016
DOI:10.1002/wcms.1290

Abstract Full article on Wiley Online Library:   HTML | PDF
Calculations of magnetically induced current densities: theory and applications

Advanced Review
Dage Sundholm, Heike Fliegl, Raphael J.F. Berger
Published Online: Jun 13 2016
DOI:10.1002/wcms.1270

Abstract Full article on Wiley Online Library:   HTML | PDF
GW method and Bethe–Salpeter equation for calculating electronic excitations

Advanced Review
Xia Leng, Fan Jin, Min Wei, Yuchen Ma
Published Online: May 05 2016
DOI:10.1002/wcms.1265

Abstract Full article on Wiley Online Library:   HTML | PDF
The uniform electron gas

Advanced Review
Peter M. W. Gill, Pierre‐François Loos
Published Online: Apr 22 2016
DOI:10.1002/wcms.1257

Abstract Full article on Wiley Online Library:   HTML | PDF
Nonlinear optical properties in open‐shell molecular systems

Overview
Masayoshi Nakano, Benoît Champagne
Published Online: Feb 25 2016
DOI:10.1002/wcms.1242

Abstract Full article on Wiley Online Library:   HTML | PDF
Computing optical properties of ultra‐thin crystals

Overview
H. Sahin, E. Torun, C. Bacaksiz, S. Horzum, J. Kang, R. T. Senger, F. M. Peeters
Published Online: Feb 19 2016
DOI:10.1002/wcms.1252

Abstract Full article on Wiley Online Library:   HTML | PDF
A computational chemist's guide to accurate thermochemistry for organic molecules

Advanced Review
Amir Karton
Published Online: Feb 15 2016
DOI:10.1002/wcms.1249

Abstract Full article on Wiley Online Library:   HTML | PDF
State‐specific multireference perturbation theory: development and present status

Advanced Review
Sudip Chattopadhyay, Rajat K Chaudhuri, Uttam Sinha Mahapatra, Anirban Ghosh, Suvonil Sinha Ray
Published Online: Feb 05 2016
DOI:10.1002/wcms.1248

Abstract Full article on Wiley Online Library:   HTML | PDF
Phosphorene: what can we know from computations?

Overview
Yu Jing, Xu Zhang, Zhen Zhou
Published Online: Nov 06 2015
DOI:10.1002/wcms.1234

Abstract Full article on Wiley Online Library:   HTML | PDF
Theory and practice of uncommon molecular electronic configurations

Advanced Review
Clemence Corminboeuf, Michelle L. Coote, Ganna Gryn'ova
Published Online: Oct 26 2015
DOI:10.1002/wcms.1233

Abstract Full article on Wiley Online Library:   HTML | PDF
Boron nitride materials: an overview from 0D to 3D (nano)structures

Overview
Raul Arenal, Alejandro Lopez‐Bezanilla
Published Online: Apr 30 2015
DOI:10.1002/wcms.1219

Abstract Full article on Wiley Online Library:   HTML | PDF
Graphane

Overview
H. Sahin, O. Leenaerts, S. K. Singh, F. M. Peeters
Published Online: Mar 12 2015
DOI:10.1002/wcms.1216

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum electrodynamics effects in atoms and molecules

Advanced Review
A. Salam
Published Online: Dec 05 2014
DOI:10.1002/wcms.1211

Abstract Full article on Wiley Online Library:   HTML | PDF
Correct electrostatic treatment of noncovalent interactions: the importance of polarization

Overview
Timothy Clark, Peter Politzer, Jane S. Murray
Published Online: Dec 01 2014
DOI:10.1002/wcms.1210

Abstract Full article on Wiley Online Library:   HTML | PDF
The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

Advanced Review
Andreas Dreuw, Michael Wormit
Published Online: Sep 26 2014
DOI:10.1002/wcms.1206

Abstract Full article on Wiley Online Library:   HTML | PDF
All‐electron basis sets for heavy elements

Advanced Review
Dimitrios A. Pantazis, Frank Neese
Published Online: Aug 12 2014
DOI:10.1002/wcms.1177

Abstract Full article on Wiley Online Library:   HTML | PDF
Dirac‐exact relativistic methods: the normalized elimination of the small component method

Advanced Review
Dieter Cremer, Wenli Zou, Michael Filatov
Published Online: Feb 12 2014
DOI:10.1002/wcms.1181

Abstract Full article on Wiley Online Library:   HTML | PDF
Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory

Overview
Peter Pulay
Published Online: Sep 23 2013
DOI:10.1002/wcms.1171

Abstract Full article on Wiley Online Library:   HTML | PDF
Linear‐scaling self‐consistent field methods for large molecules

Advanced Review
Jörg Kussmann, Matthias Beer, Christian Ochsenfeld
Published Online: Jan 16 2013
DOI:10.1002/wcms.1138

Abstract Full article on Wiley Online Library:   HTML | PDF
Understanding palladium complexes structures and reactivities: beyond classical point of view

Overview
Giovanni Maestri, Etienne Derat
Published Online: Jan 10 2013
DOI:10.1002/wcms.1137

Abstract Full article on Wiley Online Library:   HTML | PDF
From configuration interaction to coupled cluster theory: The quadratic configuration interaction approach

Advanced Review
Dieter Cremer
Published Online: Jan 09 2013
DOI:10.1002/wcms.1131

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational methods for contemporary carbene chemistry

Overview
Dennis Gerbig, David Ley
Published Online: Nov 15 2012
DOI:10.1002/wcms.1124

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomic orbital basis sets

Advanced Review
Frank Jensen
Published Online: Oct 24 2012
DOI:10.1002/wcms.1123

Abstract Full article on Wiley Online Library:   HTML | PDF
State‐specific multireference coupled‐cluster theory

Advanced Review
Andreas Köhn, Matthias Hanauer, Leonie Anna Mück, Thomas‐Christian Jagau, Jürgen Gauss
Published Online: Oct 16 2012
DOI:10.1002/wcms.1120

Abstract Full article on Wiley Online Library:   HTML | PDF
Electron propagator theory: an approach to prediction and interpretation in quantum chemistry

Advanced Review
Joseph Vincent Ortiz
Published Online: Sep 25 2012
DOI:10.1002/wcms.1116

Abstract Full article on Wiley Online Library:   HTML | PDF
Ab initio nonorthogonal valence bond methods

Advanced Review
Peifeng Su, Wei Wu
Published Online: Jul 12 2012
DOI:10.1002/wcms.1105

Abstract Full article on Wiley Online Library:   HTML | PDF
Spin‐component‐scaled electron correlation methods

Advanced Review
Stefan Grimme, Lars Goerigk, Reinhold F. Fink
Published Online: Jun 22 2012
DOI:10.1002/wcms.1110

Abstract Full article on Wiley Online Library:   HTML | PDF
Low entanglement wavefunctions

Focus Article
Garnet Kin‐Lic Chan
Published Online: May 25 2012
DOI:10.1002/wcms.1095

Abstract Full article on Wiley Online Library:   HTML | PDF
Polarizable continuum model

Advanced Review
Benedetta Mennucci
Published Online: Jan 17 2012
DOI:10.1002/wcms.1086

Abstract Full article on Wiley Online Library:   HTML | PDF
Ab initio calculation of magnetic circular dichroism

Overview
Thomas Kjærgaard, Sonia Coriani, Kenneth Ruud
Published Online: Jan 17 2012
DOI:10.1002/wcms.1091

Abstract Full article on Wiley Online Library:   HTML | PDF
Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry

Advanced Review
Daniel Roca‐Sanjuán, Francesco Aquilante, Roland Lindh
Published Online: Nov 21 2011
DOI:10.1002/wcms.97

Abstract Full article on Wiley Online Library:   HTML | PDF
Excited state coupled cluster methods

Advanced Review
Kristian Sneskov, Ove Christiansen
Published Online: Nov 21 2011
DOI:10.1002/wcms.99

Abstract Full article on Wiley Online Library:   HTML | PDF
Resummation methods

Advanced Review
David Z. Goodson
Published Online: Nov 08 2011
DOI:10.1002/wcms.92

Abstract Full article on Wiley Online Library:   HTML | PDF
Symmetry‐adapted perturbation theory of intermolecular forces

Overview
Krzysztof Szalewicz
Published Online: Aug 30 2011
DOI:10.1002/wcms.86

Abstract Full article on Wiley Online Library:   HTML | PDF
Coupled‐cluster theory and its equation‐of‐motion extensions

Overview
Rodney J. Bartlett
Published Online: Jul 25 2011
DOI:10.1002/wcms.76

Abstract Full article on Wiley Online Library:   HTML | PDF
Wavefunction methods for noncovalent interactions

Advanced Review
Edward G. Hohenstein, C. David Sherrill
Published Online: Jul 15 2011
DOI:10.1002/wcms.84

Abstract Full article on Wiley Online Library:   HTML | PDF
Anharmonic molecular force fields

Advanced Review
Attila G. Császár
Published Online: Jul 12 2011
DOI:10.1002/wcms.75

Abstract Full article on Wiley Online Library:   HTML | PDF
Multi‐electron integrals

Advanced Review
Simen Reine, Trygve Helgaker, Roland Lindh
Published Online: Jul 06 2011
DOI:10.1002/wcms.78

Abstract Full article on Wiley Online Library:   HTML | PDF
Gn theory

Advanced Review
Larry A. Curtiss, Paul C. Redfern, Krishnan Raghavachari
Published Online: Jun 20 2011
DOI:10.1002/wcms.59

Abstract Full article on Wiley Online Library:   HTML | PDF
Relativistic Douglas–Kroll–Hess theory

Advanced Review
Markus Reiher
Published Online: Jun 14 2011
DOI:10.1002/wcms.67

Abstract Full article on Wiley Online Library:   HTML | PDF
Explicitly correlated electronic structure theory from R12/F12 ansätze

Overview
Seiichiro Ten‐no, Jozef Noga
Published Online: May 26 2011
DOI:10.1002/wcms.68

Abstract Full article on Wiley Online Library:   HTML | PDF
Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

Advanced Review
Dieter Cremer
Published Online: May 11 2011
DOI:10.1002/wcms.58

Abstract Full article on Wiley Online Library:   HTML | PDF
Reaction path Hamiltonian and the unified reaction valley approach

Advanced Review
Elfi Kraka
Published Online: May 06 2011
DOI:10.1002/wcms.65

Abstract Full article on Wiley Online Library:   HTML | PDF
Geometry optimization

Advanced Review
H. Bernhard Schlegel
Published Online: May 04 2011
DOI:10.1002/wcms.34

Abstract Full article on Wiley Online Library:   HTML | PDF
Vibrational circular dichroism

Advanced Review
Gábor Magyarfalvi, György Tarczay, Elemér Vass
Published Online: Apr 11 2011
DOI:10.1002/wcms.39

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum Monte Carlo methods

Advanced Review
Arne Lüchow
Published Online: Apr 11 2011
DOI:10.1002/wcms.40

Abstract Full article on Wiley Online Library:   HTML | PDF
Green's function methods for calculating ionization potentials, electron affinities, and excitation energies

Overview
David Danovich
Published Online: Apr 11 2011
DOI:10.1002/wcms.38

Abstract Full article on Wiley Online Library:   HTML | PDF
Carbocations

Advanced Review
Donald H. Aue
Published Online: Mar 10 2011
DOI:10.1002/wcms.12

Abstract Full article on Wiley Online Library:   HTML | PDF
Pseudopotentials and modelpotentials

Overview
Xiaoyan Cao, Michael Dolg
Published Online: Feb 18 2011
DOI:10.1002/wcms.28

Abstract Full article on Wiley Online Library:   HTML | PDF
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