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Lubos Mitas - Publications

Affiliations: 
North Carolina State University, Raleigh, NC 
Area:
General Physics, Agricultural Engineering, Environmental Sciences, Hydrology, Geophysics
Website:
http://altair.physics.ncsu.edu/cv.html
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91 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Wang G, Kincaid B, Zhou H, Annaberdiyev A, Bennett MC, Krogel JT, Mitas L. A new generation of effective core potentials from correlated and spin-orbit calculations: Selected heavy elements. The Journal of Chemical Physics. 157: 054101. PMID 35933201 DOI: 10.1063/5.0087300  0.312
2022 Bennett MC, Reboredo FA, Mitas L, Krogel JT. High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method. Journal of Chemical Theory and Computation. 18: 828-839. PMID 35001633 DOI: 10.1021/acs.jctc.1c00992  0.383
2020 Wang G, Annaberdiyev A, Mitas L. Binding and excitations in SiH molecular systems using quantum Monte Carlo. The Journal of Chemical Physics. 153: 144303. PMID 33086844 DOI: 10.1063/5.0022814  0.48
2020 Kent PRC, Annaberdiyev A, Benali A, Bennett MC, Landinez Borda EJ, Doak P, Hao H, Jordan KD, Krogel JT, Kylänpää I, Lee J, Luo Y, Malone FD, Melton CA, Mitas L, et al. QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo. The Journal of Chemical Physics. 152: 174105. PMID 32384844 DOI: 10.1063/5.0004860  0.498
2020 Annaberdiyev A, Melton CA, Bennett MC, Wang G, Mitas L. Accurate atomic correlation and total energies for correlation consistent effective core potentials. Journal of Chemical Theory and Computation. PMID 32027496 DOI: 10.1021/Acs.Jctc.9B00962  0.523
2020 Melton CA, Mitas L. Many-body electronic structure of LaScO3 by real-space quantum Monte Carlo Physical Review B. 102. DOI: 10.1103/Physrevb.102.045103  0.449
2019 Wang G, Annaberdiyev A, Melton CA, Bennett MC, Shulenburger L, Mitas L. A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions. The Journal of Chemical Physics. 151: 144110. PMID 31615226 DOI: 10.1063/1.5121006  0.722
2019 Dubecky M, Jurecka P, Mitas L, Ditte M, Fanta R. Toward accurate hydrogen bonds by scalable quantum Monte Carlo. Journal of Chemical Theory and Computation. PMID 31026158 DOI: 10.1021/Acs.Jctc.9B00096  0.403
2019 Frank T, Derian R, Tokár K, Mitas L, Fabian J, Štich I. Many-Body Quantum Monte Carlo Study of 2D Materials: Cohesion and Band Gap in Single-Layer Phosphorene Physical Review X. 9. DOI: 10.1103/Physrevx.9.011018  0.405
2019 Melton CA, Bennett MC, Mitas L. Projector quantum Monte Carlo with averaged vs explicit spin-orbit effects: Applications to tungsten molecular systems Journal of Physics and Chemistry of Solids. 128: 367-373. DOI: 10.1016/J.Jpcs.2017.12.033  0.474
2019 Kulahlioglu AH, Mitas L. A quantum Monte Carlo study of the molybdenum dimer (Mo2) Computational and Theoretical Chemistry. 1170: 112642. DOI: 10.1016/J.Comptc.2019.112642  0.502
2018 Annaberdiyev A, Wang G, Melton CA, Chandler Bennett M, Shulenburger L, Mitas L. A new generation of effective core potentials from correlated calculations: 3d transition metal series. The Journal of Chemical Physics. 149: 134108. PMID 30292197 DOI: 10.1063/1.5040472  0.748
2018 Bennett MC, Wang G, Annaberdiyev A, Melton CA, Shulenburger L, Mitas L. A new generation of effective core potentials from correlated calculations: 2nd row elements. The Journal of Chemical Physics. 149: 104108. PMID 30219005 DOI: 10.1063/1.5038135  0.737
2018 Kim J, Baczewski A, Beaudet T, Benali A, Bennett C, Berrill M, Blunt N, Borda EJL, Casula M, Ceperley D, Chiesa S, Clark BK, Clay R, Delaney K, Dewing M, ... ... Mitas L, et al. QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 29582782 DOI: 10.1088/1361-648X/Aab9C3  0.706
2017 Melton CA, Mitas L. Quantum Monte Carlo with variable spins: Fixed-phase and fixed-node approximations. Physical Review. E. 96: 043305. PMID 29347583 DOI: 10.1103/Physreve.96.043305  0.479
2017 Bennett MC, Melton CA, Annaberdiyev A, Wang G, Shulenburger L, Mitas L. A new generation of effective core potentials for correlated calculations. The Journal of Chemical Physics. 147: 224106. PMID 29246065 DOI: 10.1063/1.4995643  0.762
2017 Bennett MC, Kulahlioglu A, Mitas L. A quantum Monte Carlo study of mono(benzene) TM and bis(benzene) TM systems Chemical Physics Letters. 667: 74-78. DOI: 10.1016/J.Cplett.2016.11.032  0.818
2016 Melton CA, Bennett MC, Mitas L. Quantum Monte Carlo with variable spins. The Journal of Chemical Physics. 144: 244113. PMID 27369503 DOI: 10.1063/1.4954726  0.462
2016 Dubecký M, Mitas L, Jurečka P. Noncovalent Interactions by Quantum Monte Carlo. Chemical Reviews. 116: 5188-215. PMID 27081724 DOI: 10.1021/Acs.Chemrev.5B00577  0.504
2016 Melton CA, Zhu M, Guo S, Ambrosetti A, Pederiva F, Mitas L. Spin-orbit interactions in electronic structure quantum Monte Carlo methods Physical Review a - Atomic, Molecular, and Optical Physics. 93. DOI: 10.1103/Physreva.93.042502  0.734
2016 Tokár K, Derian R, Mitas L, Štich I. Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study Journal of Chemical Physics. 144. DOI: 10.1063/1.4941085  0.549
2016 Niu Q, Dinan J, Tirukkovalur S, Benali A, Kim J, Mitas L, Wagner L, Sadayappan P. Global-view coefficients: A data management solution for parallel quantum Monte Carlo applications Concurrency Computation. DOI: 10.1002/Cpe.3748  0.43
2015 Rasch KM, Mitas L. Fixed-node diffusion Monte Carlo method for lithium systems Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.045122  0.809
2015 Ambrosetti A, Silvestrelli PL, Pederiva F, Mitas L, Toigo F. Repulsive atomic Fermi gas with Rashba spin-orbit coupling: A quantum Monte Carlo study Physical Review a - Atomic, Molecular, and Optical Physics. 91. DOI: 10.1103/Physreva.91.053622  0.362
2014 Rasch KM, Hu S, Mitas L. Communication: fixed-node errors in quantum Monte Carlo: interplay of electron density and node nonlinearities. The Journal of Chemical Physics. 140: 041102. PMID 25669493 DOI: 10.1063/1.4862496  0.81
2014 Dubecký M, Derian R, Jurečka P, Mitas L, Hobza P, Otyepka M. Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy. Physical Chemistry Chemical Physics : Pccp. 16: 20915-23. PMID 25170978 DOI: 10.1039/C4Cp02093F  0.424
2014 Horváthová L, Derian R, Mitas L, Štich I. Quantum Monte Carlo study of one-dimensional transition-metal organometallic cluster systems and their suitability as spin filters Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.115414  0.398
2014 Kulahlioglu AH, Rasch K, Hu S, Mitas L. Density dependence of fixed-node errors in diffusion quantum Monte Carlo: Triplet pair correlations Chemical Physics Letters. 591: 170-174. DOI: 10.1016/J.Cplett.2013.11.033  0.766
2014 Kulahlioglu AH, Mitas L. A quantum Monte Carlo study of zinc-porphyrin: Vertical excitation between the singlet ground state and the lowest-lying singlet excited state Computational and Theoretical Chemistry. 1046: 6-9. DOI: 10.1016/J.Comptc.2014.07.006  0.797
2013 Dubecký M, Jurečka P, Derian R, Hobza P, Otyepka M, Mitas L. Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy. Journal of Chemical Theory and Computation. 9: 4287-92. PMID 26589147 DOI: 10.1021/Ct4006739  0.366
2013 Guo S, Bajdich M, Mitas L, Reynolds PJ. Study of dipole moments of LiSr and KRb molecules by quantum Monte Carlo methods Molecular Physics. 111: 1744-1752. DOI: 10.1080/00268976.2013.788741  0.819
2013 Horváthová L, Dubecký M, Mitas L, Štich I. Quantum monte carlo study of π-bonded transition metal organometallics: Neutral and cationic vanadium-benzene and cobalt-benzene half sandwiches Journal of Chemical Theory and Computation. 9: 390-400. DOI: 10.1021/Ct300887T  0.486
2013 Zhu M, Mitas L. Study of Ne-core and He-core pseudopotential errors in the MnO molecule: Quantum Monte Carlo benchmark Chemical Physics Letters. 572: 136-140. DOI: 10.1016/J.Cplett.2013.04.006  0.666
2012 Niu Q, Dinan J, Tirukkovalur S, Mitas L, Wagner L, Sadayappan P. A global address space approach to automated data management for parallel Quantum Monte Carlo applications 2012 19th International Conference On High Performance Computing, Hipc 2012. DOI: 10.1109/HiPC.2012.6507509  0.312
2012 Horváthová L, Dubecký M, Mitas L, Atich I. Spin multiplicity and symmetry breaking in vanadium-benzene complexes Physical Review Letters. 109. DOI: 10.1103/Physrevlett.109.053001  0.434
2012 Ambrosetti A, Silvestrelli PL, Toigo F, Mitas L, Pederiva F. Variational Monte Carlo for spin-orbit interacting systems Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.045115  0.413
2012 Ambrosetti A, Pederiva F, Lipparini E, Mitas L. Quantum monte carlo in presence of spin-orbit interaction Acs Symposium Series. 1094: 119-130. DOI: 10.1021/bk-2012-1094.ch010  0.327
2012 Hu S, Rasch K, Mitas L. Many-body nodal hypersurface and domain averages for correlated wave functions Acs Symposium Series. 1094: 77-87. DOI: 10.1021/bk-2012-1094.ch007  0.765
2012 Rasch KM, Mitas L. Impact of electron density on the fixed-node errors in Quantum Monte Carlo of atomic systems Chemical Physics Letters. 528: 59-62. DOI: 10.1016/J.Cplett.2012.01.016  0.819
2011 Li X, Kolorenč J, Mitas L. Atomic Fermi gas in the unitary limit by quantum Monte Carlo methods: Effects of the interaction range Physical Review a - Atomic, Molecular, and Optical Physics. 84. DOI: 10.1103/Physreva.84.023615  0.487
2011 Bour S, Li X, Lee D, Meißner UG, Mitas L. Precision benchmark calculations for four particles at unitarity Physical Review a - Atomic, Molecular, and Optical Physics. 83. DOI: 10.1103/Physreva.83.063619  0.619
2011 Kolorenč J, Mitas L. Applications of quantum Monte Carlo methods in condensed systems Reports On Progress in Physics. 74. DOI: 10.1088/0034-4885/74/2/026502  0.476
2010 Mitas L, Kolorenč J. Quantum Monte Carlo studies of transition metal oxides Reviews in Mineralogy and Geochemistry. 71: 137-145. DOI: 10.2138/Rmg.2010.71.7  0.478
2010 Kolorenč J, Hu S, Mitas L. Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.115108  0.72
2010 Dubecký M, Derian R, Mitas L, Štich I. Ground and excited electronic states of azobenzene: A quantum Monte Carlo study Journal of Chemical Physics. 133. DOI: 10.1063/1.3506028  0.504
2010 Kolorenč J, Mitas L. Electronic structure of solid FeO at high pressures by quantum Monte Carlo methods Physics Procedia. 3: 1437-1441. DOI: 10.1016/J.Phpro.2010.01.203  0.487
2010 Bajdich M, Kolorenč J, Mitas L, Reynolds PJ. Pairing in Cold Atoms and other Applications for Quantum Monte Carlo methods Physics Procedia. 3: 1397-1410. DOI: 10.1016/J.Phpro.2010.01.199  0.75
2009 Kino H, Wagner LK, Mitas L. Theoretical study of electronic and atomic structures of (MnO)n Journal of Computational and Theoretical Nanoscience. 6: 2583-2588. DOI: 10.1166/Jctn.2009.1318  0.44
2009 Wagner LK, Bajdich M, Mitas L. QWalk: A quantum Monte Carlo program for electronic structure Journal of Computational Physics. 228: 3390-3404. DOI: 10.1016/J.Jcp.2009.01.017  0.748
2009 Lester WA, Mitas L, Hammond B. Quantum Monte Carlo for atoms, molecules and solids Chemical Physics Letters. 478: 1-10. DOI: 10.1016/J.Cplett.2009.06.095  0.509
2009 Bajdich M, Mitas L. Electronic structure quantum Monte Carlo Acta Physica Slovaca. 59: 81-168.  0.722
2008 Kolorenc J, Mitas L. Quantum Monte Carlo calculations of structural properties of FeO under pressure. Physical Review Letters. 101: 185502. PMID 18999838 DOI: 10.1103/Physrevlett.101.185502  0.475
2008 Bajdich M, Mitas L, Wagner LK, Schmidt KE. Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.115112  0.738
2008 Esler KP, Kim J, Ceperley DM, Purwanto W, Walter EJ, Krakauer H, Zhang S, Kent PRC, Hennig G, Umrigar C, Bajdich M, Koloren? J, Mitas L, Srinivasan A. Quantum Monte Carlo algorithms for electronic structure at the petascale; The Endstation project Journal of Physics: Conference Series. 125. DOI: 10.1088/1742-6596/125/1/012057  0.79
2008 Krčmár R, Gendiar A, Moško M, Németh R, Vagner P, Mitas L. Persistent current of correlated electrons in mesoscopic ring with impurity Physica E: Low-Dimensional Systems and Nanostructures. 40: 1507-1509. DOI: 10.1016/J.Physe.2007.09.074  0.353
2007 Wagner LK, Mitas L. Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo. The Journal of Chemical Physics. 126: 034105. PMID 17249863 DOI: 10.1063/1.2428294  0.42
2007 Kolorenč J, Mitas L. B1 -to- B8 structural phase transition in MnO under pressure: Comparison of all-electron and pseudopotential approaches Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.235118  0.368
2006 Mitas L. Structure of fermion nodes and nodal cells. Physical Review Letters. 96: 240402. PMID 16907221 DOI: 10.1103/Physrevlett.96.240402  0.419
2006 Bajdich M, Mitas L, Drobný G, Wagner LK, Schmidt KE. Pfaffian pairing wave functions in electronic-structure quantum Monte Carlo simulations. Physical Review Letters. 96: 130201. PMID 16711968 DOI: 10.1103/Physrevlett.96.130201  0.739
2006 Vagner P, Moško M, Németh R, Wagner L, Mitas L. Hartree-Fock versus quantum Monte Carlo study of persistent current in a one-dimensional ring with single scatterer Physica E: Low-Dimensional Systems and Nanostructures. 32: 350-353. DOI: 10.1016/J.Physe.2005.12.062  0.474
2005 Grossman JC, Mitas L. Efficient quantum monte carlo energies for molecular dynamics simulations. Physical Review Letters. 94: 056403. PMID 15783668 DOI: 10.1103/Physrevlett.94.056403  0.631
2005 Bajdich M, Mitas L, Drobný G, Wagner LK. Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.075131  0.739
2004 Mitasova H, Thaxton C, Hofierka J, McLaughlin R, Moore A, Mitas L. Path sampling method for modeling overland water flow, sediment transport, and short term terrain evolution in Open Source GIS Developments in Water Science. 55: 1479-1490. DOI: 10.1016/S0167-5648(04)80159-X  0.61
2004 Thaxton CS, Mitasova H, Mitas L, McLaughlin R. Simulations of distributed watershed erosion, deposition, and terrain evolution using a path sampling Monte Carlo method Asae Annual International Meeting 2004. 2069-2082.  0.613
2003 Sen P, Mitas L. Electronic structure and ground states of transition metals encapsulated in a Si12 hexagonal prism cage Physical Review B - Condensed Matter and Materials Physics. 68: 1554041-1554044. DOI: 10.1103/Physrevb.68.155404  0.377
2003 Harkless JAW, Rodriguez JH, Mitas L, Lester WA. A quantum Monte Carlo and density functional theory study of the electronic structure of peroxynitrite anion Journal of Chemical Physics. 118: 4987-4992. DOI: 10.1063/1.1544732  0.513
2003 Wagner L, Mitas L. A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules Chemical Physics Letters. 370: 412-417. DOI: 10.1016/S0009-2614(03)00128-3  0.486
2002 Mitas L. Quantum Monte Carlo methods for electronic structure of nanosystems Israel Journal of Chemistry. 42: 261-268. DOI: 10.1560/Qrwb-75Nv-Mel1-D124  0.481
2002 Belomoin G, Rogozhina E, Therrien J, Braun PV, Abuhassan L, Nayfeh MH, Wagner LK, Mitas L. Effects of surface termination on the band gap of ultrabright Si29 nanoparticles: Experiments and computational models Physical Review B. 65: 1934061-1934064. DOI: 10.1103/Physrevb.65.193406  0.338
2002 Bokes P, Štich I, Mitas L. Ground-state reconstruction of the Si(0 0 1) surface: Symmetric versus buckled dimers Chemical Physics Letters. 362: 559-566. DOI: 10.1016/S0009-2614(02)01081-3  0.361
2001 Grossman JC, Rohlfing M, Mitas L, Louie SG, Cohen ML. High accuracy many-body calculational approaches for excitations in molecules. Physical Review Letters. 86: 472-5. PMID 11177858 DOI: 10.1103/Physrevlett.86.472  0.612
2001 Foulkes WMC, Mitas L, Needs RJ, Rajagopal G. Quantum Monte Carlo simulations of solids Reviews of Modern Physics. 73: 33-83. DOI: 10.1103/Revmodphys.73.33  0.544
2001 Mitas L, Therrien J, Twesten R, Belomoin G, Nayfeh MH. Effect of surface reconstruction on the structural prototypes of ultrasmall ultrabright Si29 nanoparticles Applied Physics Letters. 78: 1918-1920. DOI: 10.1063/1.1356447  0.387
2001 Bokes P, Štich I, Mitas L. Electron correlation effects in ionic hydrogen clusters International Journal of Quantum Chemistry. 83: 86-95. DOI: 10.1002/Qua.1061  0.419
2000 Mitas L, Grossman JC, Stich I, Tobik J. Silicon clusters of intermediate size: energetics, dynamics, and thermal effects Physical Review Letters. 84: 1479-82. PMID 11017547 DOI: 10.1103/Physrevlett.84.1479  0.58
2000 Torelli T, Mitas L. Electron correlation in C(4N+2) carbon rings: aromatic versus dimerized structures Physical Review Letters. 85: 1702-5. PMID 10970593 DOI: 10.1103/Physrevlett.85.1702  0.675
2000 Torelli T, Mitas L. Recent developments in the quantum Monte Carlo method: Evaluation of interatomic forces Progress of Theoretical Physics Supplement. 78-83. DOI: 10.1143/Ptps.138.78  0.725
1997 Grossman JC, Mitas L. High accuracy molecular heats of formation and reaction barriers: Essential role of electron correlation Physical Review Letters. 79: 4353-4356. DOI: 10.1103/Physrevlett.79.4353  0.609
1997 Mitas L. Quantum Monte Carlo Current Opinion in Solid State and Materials Science. 2: 696-700. DOI: 10.1016/S1359-0286(97)80012-5  0.502
1997 Mitas L. Electronic structure calculations by quantum Monte Carlo methods Physica B: Condensed Matter. 237: 318-320. DOI: 10.1016/S0921-4526(97)00193-2  0.532
1996 Grossman JC, Mitas L, Raghavachari K. Structure and Stability of Molecular Carbon: Importance of Electron Correlation [Phys. Rev. Lett. 75, 3870 (1995)] Physical Review Letters. 76: 1006. DOI: 10.1103/Physrevlett.76.1006  0.534
1996 Mitas L. Electronic structure by quantum Monte Carlo: Atoms, molecules and solids Computer Physics Communications. 96: 107-117. DOI: 10.1016/0010-4655(96)00063-X  0.542
1996 Ceperley DM, Mitas L. Quantum Monte Carlo methods in chemistry Advances in Chemical Physics. 93: 1-38. DOI: 10.1002/9780470141526.Ch1  0.627
1995 Grossman JC, Mitas L, Raghavachari K. Structure and stability of molecular carbon: Importance of electron correlation. Physical Review Letters. 75: 3870-3873. PMID 10059752 DOI: 10.1103/Physrevlett.75.3870  0.61
1995 Grossman JC, Mitás L. Quantum Monte Carlo determination of electronic and structural properties of Sin clusters (n <= 20). Physical Review Letters. 74: 1323-1326. PMID 10058991 DOI: 10.1103/Physrevlett.74.1323  0.608
1995 Grossman JC, Mitás L. Family of low-energy elongated Sin (n <= 50) clusters. Physical Review. B, Condensed Matter. 52: 16735-16738. PMID 9981077 DOI: 10.1103/Physrevb.52.16735  0.474
1994 Mitás L, Martin RM. Quantum Monte Carlo of nitrogen: Atom, dimer, atomic, and molecular solids. Physical Review Letters. 72: 2438-2441. PMID 10055880 DOI: 10.1103/Physrevlett.72.2438  0.554
1994 Mitáš L. Quantum Monte Carlo calculation of the Fe atom. Physical Review A. 49: 4411-4414. PMID 9910755 DOI: 10.1103/Physreva.49.4411  0.438
1993 Mitášová H, Mitáš L. Interpolation by regularized spline with tension: I. Theory and implementation Mathematical Geology. 25: 641-655. DOI: 10.1007/Bf00893171  0.302
1991 Shirley EL, Mitás L, Martin RM. Core-valence partitioning and quasiparticle pseudopotentials. Physical Review. B, Condensed Matter. 44: 3395-3398. PMID 9999951 DOI: 10.1103/Physrevb.44.3395  0.587
1991 Mitáš L, Shirley EL, Ceperley DM. Nonlocal pseudopotentials and diffusion Monte Carlo The Journal of Chemical Physics. 95: 3467-3475. DOI: 10.1063/1.460849  0.627
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