Publications Professor Lüchow

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  • Titel
  • Schulte, Christoph; Lüchow, Arne
    Quantum Monte Carlo Calculations on the Anomeric Effect
    Recent Progress in Quantum Monte Carlo / Shigenori Tanaka, Editor, Kobe University Kobe, Japan; Pierre-Nicholas Roy, Editor, University of Waterloo, Waterloo, Ontario, Canada; Lubos Mitas, Editor, North Carolina State University, Raleigh, North Carolina (2016)
    [DOI: 10.1021/bk-2016-1234.ch006]
  • Lüchow, Arne; Sturm, Alexander; Schulte, Christoph; Haghighi Mood, Kaveh
    Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions
    The journal of chemical physics, 142, 084111 (2015)
    [DOI: 10.1063/1.4909554]
  • Kannengießer, Raphaela; Klahm, Sebastian; Nguyen, Ha Vinh Lam; Lüchow, Arne; Stahl, Wolfgang
    The effects of methyl internal rotation and 14N quadrupole coupling in the microwave spectra of two conformers of N,N-diethylacetamide
    The journal of chemical physics, 141, 204308 (2014)
    [DOI: 10.1063/1.4901980]
  • Berner, Raphael; Petz, René; Lüchow, Arne
    Towards Correlated Sampling for the Fixed-Node Diffusion Quantum Monte Carlo Method
    Zeitschrift für Naturforschung / Section A, a journal of physical sciences, 69, 279-286 (2014)
    [DOI: 10.5560/ZNA.2014-0002]
  • Klahm, Sebastian; Lüchow, Arne
    Accurate rotational barrier calculations with diffusion quantum Monte Carlo
    Chemical physics letters, 600, 7-9 (2014)
    [DOI: 10.1016/j.cplett.2014.03.044]
  • Lüchow, Arne
    Maxima of Ψ 2 : a connection between quantum mechanics and Lewis structures
    Journal of computational chemistry, 35, 854-864 (2014)
    [DOI: 10.1002/jcc.23561]
  • Lüchow, Arne; Petz, René
    Single Electron Densities from Quantum Monte Carlo Simulations
    Advances in quantum Monte Carlo / Shigenori Tanaka; Stuart M. Rothstein; William A. Lester (eds.) (2012)
    [DOI: 10.1021/bk-2012-1094.ch006]
  • Lüchow, Arne; Petz, René
    Single electron densities: a new tool to analyze molecular wavefunctions
    Journal of computational chemistry, 32, 2619-2626 (2011)
    [DOI: 10.1002/jcc.21841]
  • Petz, René; Lüchow, Arne
    Energetics of Diatomic Transition Metal Sulfides ScS to FeS with Diffusion Quantum Monte Carlo
    ChemPhysChem, 12 (2011)
    [DOI: 10.1002/cphc.201000942]
  • Lüchow, Arne
    Quantum Monte Carlo methods
    Wiley interdisciplinary reviews : WIREs / Computational Molecular Science, 1, 388-402 (2011)
    [DOI: 10.1002/wcms.40]
  • Berner, Raphael; Lüchow, Arne
    Isomerization of Bicyclo[1.1.0]butane by Means of the Diffusion Quantum Monte Carlo Method
    The journal of physical chemistry / A, Molecules, spectroscopy, kinetics, environment & general theory, 114, 13222-13227 (2010)
    [DOI: 10.1021/jp108605g]
  • Lüchow, Arne; Petz, René; Schwarz, Annett
    Electron structure quantum Monte Carlo
    Zeitschrift für physikalische Chemie, 224, 343-355 (2010)
    [DOI: 10.1524/zpch.2010.6109]
  • Lüchow, Arne; Petz, René
    Electron structure quantum Monte Carlo
    Chemical modelling applications and theory : a review of the literature published between June 2008 and December 2009 / Ed. Michael Springborg. Authors Y. Aoki ... (2010)
    [DOI: 10.1039/9781849730884-00237]
  • Schwarz, Annett Barbara; Berner, Raphael; Lüchow, Arne
    Atomization and reaction energies with Quantum Monte Carlo
    13th International Congress of Quantum Chemistry Helsinki 2009-06-22 - 2009-06-27 (2009)
  • Sielk, Jan; Wieland, Thomas; Lüchow, Arne
    Quantum chemical investigation of the adsorption of methanol on a cluster model of faujasite
    Journal of molecular structure, 910, 8-13 (2009)
    [DOI: 10.1016/j.theochem.2009.06.009]
  • Bialach, P. M.; Braun, Michaela; Lüchow, Arne; Gerhards, M.
    Structures of isolated Co2 (alcohol)1 cluster anions
    Physical chemistry, chemical physics : PCCP, 11, 10403-10409 (2009)
    [DOI: 10.1039/B912703H]
  • Korth, Martin; Lüchow, Arne; Grimme, Stefan
    Toward the Exact Solution of the Electronic Schrödinger Equation for Noncovalent Molecular Interactions: Worldwide Distributed Quantum Monte Carlo Calculations
    The journal of physical chemistry / A, Molecules, spectroscopy, kinetics, environment & general theory, 112, 2104-2109 (2008)
    [DOI: 10.1021/jp077592t]
  • Lüchow, Arne; Bande, Annika
    Vanadium oxide compounds with quantum Monte Carlo
    Physical chemistry, chemical physics : PCCP, 10, 3371-3376 (2008)
    [DOI: 10.1039/B803571G]
  • Albrecht, Markus; Wesselt, Claudia; de Groot, Marita; Rissanen, Kari; Lüchow, Arne
    Structural Versatility of Anion−π Interactions in Halide Salts with Pentafluorophenyl Substituted Cations
    Journal of the American Chemical Society : JACS, 130, 4600-4601 (2008)
    [DOI: 10.1021/ja800219g]
  • Berner, Raphael; Schwarz, Annett Barbara; Lüchow, Arne
    Optimierung von Wellenfunktionen für das Quanten-Monte-Carlo-Verfahren
    DPG Frühjahrstagung des Arbeitskreises Atome, Moleküle, Quantenoptik und Plasmen Düsseldorf 2007-03-19 - 2007-03-23 (2007)
  • Schwarz, Annett Barbara; Berner, Raphael; Lüchow, Arne
    Nodes improvement for Quantum Monte Carlo
    106th General Assembly of the German Bunsen Society for Physical Chemistry Graz 2007-05-17 - 2007-05-19 (2007)
  • Schwarz, Annett Barbara; Berner, Raphael; Lüchow, Arne
    Improvement of trial wave function for quantum Monte Carlo
    Symposion of Theoretical Chemistry Saarbrücken 2007-09-16 - 2007-09-20 (2007)
  • Lüchow, Arne; Petz, René; Scott, Tony C.
    Direct optimization of nodal hypersurfaces in approximate wave functions
    The journal of chemical physics, 126, 144110 (2007)
    [DOI: 10.1063/1.2716640]
  • Bande, Annika; Lüchow, Arne
    Rydberg States with Quantum Monte Carlo
    Advances in quantum Monte Carlo / James B. Anderson, ed. ... (2007)
    [DOI: 10.1021/bk-2007-0953.ch004]
  • Albrecht, Markus; Burk, Simon; Stoffel, Ralf Peter; Lüchow, Arne; Fröhlich, Roland; Kogej, Michael; Schalley, Christoph A.
    Protonation of tris(iminocatecholate) complexes of gallium(III) and titanium(IV)
    European journal of inorganic chemistry : EurJIC, 2007, 1361-1372 (2007)
    [DOI: 10.1002/ejic.200601206]
  • Scott, Tony C.; Lüchow, Arne
    Nodal structure of Schrödinger wavefunction : general results and specific models
    Journal of physics / B, Atomic, molecular and optical physics, 40, 851-867 (2007)
    [DOI: 10.1088/0953-4075/40/5/003]
  • Scott, Tony C.; Lüchow, Arne; Bressanini, Dario; Morgan, John D.
    Nodal surfaces of helium atom eigenfunctions
    Physical review / A, Atomic, molecular, and optical physics, 75, 060101 (2007)
    [DOI: 10.1103/PhysRevA.75.060101]
  • Merke, Ilona; Lüchow, Arne; Stahl, Wolfgang
    Internal rotation, quadrupole coupling and structure of (CH3)3SIl studied by microwave spectroscopy and ab-initio calculations
    Journal of molecular structure, 780/781, 295-299 (2006)
    [DOI: 10.1016/j.molstruc.2005.07.011]
  • Bande, Annika; Lüchow, Arne; Della Sala, Fabio; Görling, Andreas
    Rydberg states with quantum Monte Carlo
    The journal of chemical physics, 124, 114114 (2006)
    [DOI: 10.1063/1.2180773]
  • Diedrich, Christian; Lüchow, Arne; Grimme, Stefan
    Weak intermolecular interactions calculated with diffusion Monte Carlo
    The journal of chemical physics, 123, 184106 (2005)
    [DOI: 10.1063/1.2110165]
  • Diedrich, Christian; Lüchow, Arne; Grimme, Stefan
    Performance of diffusion Monte Carlo for first dissociation energies of transition metal carbonyls
    The journal of chemical physics, 122, 21101 (2005)
    [DOI: 10.1063/1.1846654]
  • Lüchow, Arne
    Linear scaling calculations of the local energy in QMC
    Abstracts of papers / American Chemical Society, 226, U298-U298 (2003)
  • Lüchow, Arne; Neuhauser, Daniel; Ka, Jaejin; Baer, Roi; Chen, Jianhan; Mandelshtam, Vladimir A.
    Computing energy levels by inversion of imaginary-time cross correlation functions
    The journal of physical chemistry / A, Molecules, spectroscopy, kinetics, environment & general theory, 107, 7175-7175 (2003)
    [DOI: 10.1021/jp034381p]
  • Manten, Sebastian; Lüchow, Arne
    Linear scaling for the local energy in quantum Monte Carlo
    The journal of chemical physics, 119, 1307-1307 (2003)
    [DOI: 10.1063/1.1580474]
  • Lüchow, Arne; Manten, Sebastian
    Improved scaling in diffusion quantum monte carlo with localized molecular orbitals
    Recent advances in quantum Monte Carlo methods / ed. by William A. Lester .... - Pt. 2 (2002)
    [DOI: 10.1142/9789812775696_0003]
  • Manten, Sebastian; Lüchow, Arne
    On the accuracy of the fixed-node diffusion quantum Monte Carlo method
    The journal of chemical physics, 115, 5362-5366 (2001)
    [DOI: 10.1063/1.1394757]
  • Lüchow, Arne; Spangenberg, Daniel; Janzen, Christoph; Jansen, Andreas; Gerhards, Markus; Kleinermanns, Klaus
    Structure and energetics of phenol H2On, n<=7 clusters: Quantum Monte Carlo calculations and double resonance experiments
    Physical chemistry, chemical physics : PCCP, 3, 2771-2771 (2001)
    [DOI: 10.1039/b101779i]
  • Lüchow, Arne; Anderson, James B.
    Monte Carlo Methods in Elektronic Structure for Large Systems
    Annual review physical chemistry, 51, 501-526 (2000)
    [DOI: 10.1146/annurev.physchem.51.1.501]
  • Sokolova, S.; Lüchow, Arne
    Ab inito study of TiC with the diffusion quantum Monte Carlo method
    Chemical physics letters, 320, 421-424 (2000)
    [DOI: 10.1016/S0009-2614(00)00276-1]
  • Lüchow, Arne
    Trendbericht Theoretische Chemie 1999
    Nachrichten aus der Chemie, 48, 309-312 (2000)
  • Sokolova, Svetlana; Lüchow, Arne; Anderson, James B.
    Energetics of carbon clusters C20 from allelectron quantum Monte Carlo calculations
    Chemical physics letters, 323, 229-233 (2000)
    [DOI: 10.1016/S0009-2614(00)00554-6]
  • Lüchow, Arne; Fink, R. F.
    On the systematic improvement of fixed-node diffusion quantum Monte Carlo energies using pair-natural orbital CI guide functions
    The journal of chemical physics, 113, 8457-8463 (2000)
    [DOI: 10.1063/1.1318748]
  • Shlyakhter, Y.; Sokolova, S.; Lüchow, Arne; Anderson, James B.
    Energetics of carbon clusters C8 and C10 from all-electron quantum Monte Carlo calculations
    The journal of chemical physics, 110, 10725 (1999)
    [DOI: 10.1063/1.479015]
  • Büsse, G.; Kleindienst, H.; Lüchow, Arne
    Nonrelativistic energies for the Be atom: A double-Linked Hylleraas-CI calculation
    International journal of quantum chemistry, 66, 241-247 (1998)
    [DOI: 10.1002/(SICI)1097-461X(1998)66:3<241::AID-QUA5>3.0.CO;2-V]
  • Hilger, R.; Merckens, H.-P.; Lüchow, Arne; Kleindienst, H.
    Upper and Lower Bound Hylleraas-CI Calculations for the nonrelativistic P° States of the 4He Isotope
    International journal of quantum chemistry, 66, 25-30 (1998)
    [DOI: 10.1002/(SICI)1097-461X(1998)66:1<25::AID-QUA3>3.0.CO;2-1]
  • Barrois, René; Lüchow, Arne; Kleindienst, Heinz
    Accurate nonrelativistic energies for 2Pe states of the Li isoelectronic series
    International journal of quantum chemistry, 62, 77-88 (1997)
    [DOI: 10.1002/(SICI)1097-461X(1997)62:1<77::AID-QUA8>3.0.CO;2-0]
  • Lüchow, Arne; Feller, David; Anderson, James B.
    Improved estimates of the total correlation energy in the ground state of the water molecule
    The journal of chemical physics, 106, 7706 (1997)
    [DOI: 10.1063/1.473770]
  • Mella, M.; Lüchow, Arne; Anderson, James B.
    An improved transition matrix for variational quantum Monte Carlo
    Chemical physics letters, 265, 467-467 (1997)
    [DOI: 10.1016/s0009-2614(96)01482-0]
  • Barrois, René; Lüchow, Arne; Kleindienst, Heinz
    Accurate nonrelativistic energies for 2Po states of the Li isoelectronic series
    International journal of quantum chemistry, 61, 107-116 (1997)
    [DOI: 10.1002/(SICI)1097-461X(1997)61:1<107::AID-QUA13>3.0.CO;2-B]
  • Anderson, James B.; Lüchow, Arne; Mella, M.
    Quantum Monte Carlo: Direct Determination of the Difference between True and Trial Wavefunctions
    Recent advances in quantum Monte Carlo methods / ed. by William A. Lester, Jr ... (1997)
    [DOI: 10.1142/9789812819710_0002]