Lüchow, Arne
Optimized Quantum Monte Carlo Wave Functions : wave function optimization in Quantum Monte Carlo
Many-Body Methods for Real Materials : Autumn School organized by the Institute for Advanced Simulation at Forschungszentrum Jülich, 16 - 20 September 2019 : Lecture Notes of the Autumn School on Correlated Electrons 2019 / Forschungszentrum Jülich GmbH, Institute for Advanced Simulation; Eva Pavarini, Erik Koch, and Shiwei Zhang (Eds.), [1]-25 (2019)

Ludovicy, Jil; Mood, Kaveh Haghighi; Lüchow, Arne
Full Wave Function Optimization with Quantum Monte Carlo : A Study of the Dissociation Energies of ZnO, FeO, FeH, and CrS
Journal of chemical theory and computation : JCTC, 15, 5221-5229 (2019)
[DOI: 10.1021/acs.jctc.9b00241]

Haghighi Mood, Kaveh; Lüchow, Arne
Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS
The journal of physical chemistry / A, 6165-6171 (2017)
[DOI: 10.1021/acs.jpca.7b05798]

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, 89-105 (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.), 65-75 (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 ..., 237-255 (2010)
[DOI: 10.1039/9781849730884-00237]

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]

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. ..., 42-54 (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 (2005)
[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, 30-39 (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; Anderson, James B.; Feller, David
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; Kleindienst, Heinz; Lüchow, Arne
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 ..., 21-38 (1997)
[DOI: 10.1142/9789812819710_0002]

Lüchow, Arne; Anderson, James B.
First-row hydrides: Dissociation and ground state energies using quantum Monte Carlo
The journal of chemical physics, 105, 7573-7578 (1996)
[DOI: 10.1063/1.472584]