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Holmberg2018

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O. Schuett, J. VandeVondele, Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation, J. Chem. Theory Comput. 14, 4168-4175 (2018).

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A. Togo, I. Tanaka, Spglib : a software library for crystal symmetry search, arXiv, 1808.01590 (2018).

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H. Wang, L. Zhang, J. Han, W. E, DeePMD-kit: A Deep Learning Package for Many-body Potential Energy Representation and Molecular Dynamics, Comput. Phys. Commun. 228, 178-184 (2018).

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J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A. Pignedoli, Toward GW calculations on thousands of atoms, J. Phys. Chem. Lett. 9, 306-312 (2018).

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Z. Futera, J. Blumberger, Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach, J. Phys. Chem. C 121, 19677-19689 (2017).

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Golze2017

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S. Grimme, C. Bannwarth, P. Shushkov, A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86), J. Chem. Theory Comput. 13, 1989 (2017).

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S. Andermatt, J. Cha, F. Schiffmann, J. VandeVondele, Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution, J. Chem. Theory Comput. 12, 3214-3227 (2016).

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M. H. Bani-Hashemian, S. Bruck, M. Luisier, J. VandeVondele, A generalized Poisson solver for first-principles device simulations, J. Chem. Phys. 144, 044113 (2016).

Brieuc2016

F. Brieuc, H. Dammak, M. Hayoun, Quantum thermal Bath for Path Integral Molecular Dynamics Simulation, J. Chem. Theory Comput. 12, 1351-1359 (2016).

Grimme2016

S. Grimme, C. Bannwarth, Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB), J. Chem. Phys. 145, 054103 (2016).

Heinecke2016

A. Heinecke, G. Henry, M. Hutchinson, H. Pabst, LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation, Proceedings of Intl. Supercomputing Conference, 981-991 (2016).

Kapil2016

V. Kapil, J. VandeVondele, M. Ceriotti, Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods, J. Chem. Phys. 144, 054111 (2016).

Rybkin2016

V. V. Rybkin, J. VandeVondele, Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids, J. Chem. Theory Comput. 12, 2214-2223 (2016).

Schuett2016

O. Schuett, P. Messmer, J. Hutter, J. VandeVondele, GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory, Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016).

Wilhelm2016

J. Wilhelm, M. Del Ben, J. Hutter, GW in the Gaussian and plane waves scheme with application to linear acenes, J. Chem. Theory Comput. 12, 3623-3635 (2016).

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J. Wilhelm, P. Seewald, M. Del Ben, J. Hutter, Large-Scale Cubic-Scaling Random Phase Approximation Correlation, J. Chem. Theory Comput. 12, 5851-5859 (2016).

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L. Zhu, M. Amsler, T. Fuhrer, B. Schaefer, S. Faraji, S. Rostami, S. A. Ghasemi, A. Sadeghi, M. Grauzinyte, C. Wolverton, S. Goedecker, A fingerprint based metric for measuring similarities of crystalline structures, J. Chem. Phys. 144, 034203 (2016).

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M. Del Ben, O. Schuett, T. Wentz, P. Messmer, J. Hutter, J. VandeVondele, Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution, Comput. Phys. Commun. 187, 120-129 (2015).

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M. Del Ben, J. Hutter, J. VandeVondele, Forces and stress in second order Moller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach, J. Chem. Phys. 143, 102803 (2015).

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D. Golze, J. Hutter, M. Iannuzzi, Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates, Phys. Chem. Chem. Phys. 17, 14307-14316 (2015).

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M. Thomas, M. Brehm, B. Kirchner, Voronoi dipole moments for the simulation of bulk phase vibrational spectra, Phys. Chem. Chem. Phys. 17, 3207-3213 (2015).

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T. VanVoorhis, M. Welborn, J. Chen, L. Wang, Why many semiempirical molecular orbital fail for liquid water and how to fix them, J. Comput. Chem. 36, 934-939 (2015).

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M. J. van Setten, F. Caruso, S. Sharifzadeh, X. Ren, M. Scheffler, F. Liu, J. Lischner, L. Lin, J. R. Deslippe, S. G. Louie, C. Yang, F. Weigend, J. B. Neaton, F. Evers, P. Rinke, GW100: Benchmarking G0W0 for Molecular Systems, J. Chem. Theory Comput. 11, 5665-5687 (2015).

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U. Borstnik, J. VandeVondele, V. Weber, J. Hutter, Sparse matrix multiplication: The distributed block-compressed sparse row library, Parallel Comput. 40, 47-58 (2014).

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S. Bruck, M. Calderara, M. H. Bani-Hashemian, J. VandeVondele, M. Luisier, Towards ab-initio simulations of nanowire field-effect transistors, 2014 International Workshop on Computational Electronics (IWCE), (2014).

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M. Ceriotti, J. More, D. E. Manolopoulos, i-PI: A Python interface for ab initio path integral molecular dynamics simulations, Comput. Phys. Commun. 185, 1019-1026 (2014).

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J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele, CP2K: atomistic simulations of condensed matter systems, WIREs Comput Mol Sci. 4, 15-25 (2014).

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S. Luber, M. Iannuzzi, J. Hutter, Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane, J. Chem. Phys. 141, 094503 (2014).

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A. Marek, V. Blum, R. Johanni, V. Havu, B. Lang, T. Auckenthaler, A. Heinecke, H. Bungartz, H. Lederer, The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science, J. Phys. Condens. Matter 26, 213201 (2014).

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P. Merlot, R. Izsak, A. Borgo, T. Kjaergaard, T. Helgaker, S. Reine, Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution, J. Chem. Phys. 141, 094104 (2014).

QUIP2014

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E. Rubensson, A. Niklasson, Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics, SIAM J. Sci. Comput. 36, B147-B170 (2014).

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M. Schonherr, B. Slater, J. Hutter, J. VandeVondele, Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory, J. Phys. Chem. B 118, 590-596 (2014).

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L. Walewski, H. Forbert, D. Marx, Reactive path integral quantum simulations of molecules solvated in superfluid helium, Comput. Phys. Commun. 185, 884-899 (2014).

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P. Xiao, Q. Wu, G. Henkelman, Basin constrained k-dimer method for saddle point finding, J. Chem. Phys. 141, 164111 (2014).

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J. E. Bates, Communication: Random phase approximation renormalized many-body perturbation theory, J. Chem. Phys. 139, 171103 (2013).

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M. Del Ben, J. Hutter, J. VandeVondele, Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme, J. Chem. Theory Comput. 9, 2654-2671 (2013).

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D. Golze, M. Iannuzzi, M. T. Nguyen, D. Passerone, J. Hutter, Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach, J. Chem. Theory Comput. 9, 5086-5097 (2013).

Grimme2013

S. Grimme, A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules, J. Chem. Phys. 138, 244104 (2013).

Khaliullin2013

R. Z. Khaliullin, J. VandeVondele, J. Hutter, Efficient Linear-Scaling Density Functional Theory for Molecular Systems, J. Chem. Theory Comput. 9, 4421-4427 (2013).

Knizia2013

G. Knizia, Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts, J. Chem. Theory Comput. 9, 4834-4843 (2013).

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L. Lin, M. Chen, C. Yang, L. He, Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion, J. Phys. Condens. Matter 25, 295501 (2013).

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X. Ren, P. Rinke, G. Scuseria, M. Scheffler, Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks, Phys. Rev. B 88, 035120 (2013).

Sabatini2013

R. Sabatini, T. Gorni, S. de Gironcoli, Nonlocal van der Waals density functional made simple and efficient, Phys. Rev. B 87, 041108(R) (2013).

Tran2013

F. Tran, J. Hutter, Nonlocal van der Waals functionals: The case of rare-gas dimers and solids, J. Chem. Phys. 138, 204103 (2013).

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O. Andreussi, I. Dabo, N. Marzari, Revised self-consistent continuum solvation in electronic-structure calculations, J. Chem. Phys. 136, 064102 (2012).

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N. Bernstein, C. Varnai, I. Solt, S. A. Winfield, M. C. Payne, I. Simon, M. Fuxreiter, G. Csanyi, QM/MM simulation of liquid water with an adaptive quantum region, Phys. Chem. Chem. Phys. 14, 646-656 (2012).

Ceriotti2012

M. Ceriotti, D. Manolopoulos, Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei, Phys. Rev. Lett. 109, 100604 (2012).

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M. Del Ben, J. Hutter, J. VandeVondele, Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach, J. Chem. Theory Comput. 8, 4177-4188 (2012).

Devynck2012

F. Devynck, M. Iannuzzi, M. Krack, Frenkel pair recombinations in UO2: Importance of explicit description of polarizability in core-shell molecular dynamics simulations, Phys. Rev. B 85, 184103 (2012).

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H. Kruse, S. Grimme, A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems, J. Chem. Phys. 136, 154101 (2012).

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M. A. L. Marques, M. J. T. Oliveira, T. Burnus, LIBXC: A library of exchange and correlation functionals for density functional theory, Comput. Phys. Commun. 183, 2272-2281 (2012).

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J. VandeVondele, U. Borstnik, J. Hutter, Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase, J. Chem. Theory Comput. 8, 3565-3573 (2012).

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J. Wellendorff, K. Lundgaard, A. Mogelhoj, V. Petzold, D. Landis, J. Norskov, T. Bligaard, K. Jacobsen, Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation, Phys. Rev. B 85, 235149 (2012).

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M. Guidon, J. Hutter, J. VandeVondele, Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations, J. Chem. Theory Comput. 6, 2348-2364 (2010).

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W. Setyawan, S. Curtarolo, High-throughput electronic band structure calculations: Challenges and tools, Comput. Mater. Sci. 49, 299-312 (2010).

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M. Ceriotti, G. Bussi, M. Parrinello, Langevin equation with colored noise for constant-temperature molecular dynamics simulations, Phys. Rev. Lett. 102, 020601 (2009).

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M. Ceriotti, G. Bussi, M. Parrinello, Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat, Phys. Rev. Lett. 103, 030603 (2009).

Grueneis2009

A. Grueneis, M. Marsman, J. Harl, L. Schimka, G. Kresse, Making the random phase approximation to electronic correlation accurate, J. Chem. Phys. 131, 154115 (2009).

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M. Guidon, J. Hutter, J. VandeVondele, Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets, J. Chem. Theory Comput. 5, 3010-3021 (2009).

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Y. Kikuchi, Y. Imamura, H. Nakai, One-Body Energy Decomposition Schemes Revisited: Assessment of Mulliken-, Grid-, and Conventional Energy Density Analyses, Int. J. Quantum Chem. 109, 2464-2473 (2009).

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L. Lin, J. F. Lu, L. X. Ying, R. Car, W. N. E, Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems, Commun. Math. Sci. 7, 755-777 (2009).

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A. Migliore, Full-electron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA stacks, J. Chem. Phys. 131, 114113 (2009).

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M. J. Rayson, P. R. Briddon, Highly efficient method for Kohn-Sham density functional calculations of 500-10 000 atom systems, Phys. Rev. B 80, 205104 (2009).

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G. Roman-Perez, J. M. Soler, Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes, Phys. Rev. Lett. 103, 096102 (2009).

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C. H. Rycroft, VORO++: A three-dimensional Voronoi cell library in C++, Chaos 19, 041111 (2009).

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M. Stengel, N. A. Spaldin, D. Vanderbilt, Ab initio molecular dynamics in a finite homogeneous electric field Electric displacement as the fundamental variable in electronic-structure calculations, Nat. Phys. 5, 304-308 (2009).

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V. Weber, M. Iannuzzi, S. Giani, J. Hutter, R. Declerck, M. Waroduier, Magnetic Linear Response Properties Calculations with the Gaussian and Augmanted-Plane-Wave Method, J. Chem. Phys. 131, 014106 (2009).

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A. Barducci, G. Bussi, M. Parrinello, Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method, Phys. Rev. Lett. 100, 020603 (2008).

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D. T. Chang, G. K. Schenter, B. C. Garrett, Self-consistent polarization neglect of diatomic differential overlap: Applications to water clusters, J. Chem. Phys. 128, 164111 (2008).

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A. T. B. Gilbert, N. A. Besley, P. M. W. Gill, Self-consistent field calculations of excited states using the maximum overlap method (MOM), J. Phys. Chem. A 112, 13164-13171 (2008).

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M. Guidon, F. Schiffmann, J. Hutter, J. VandeVondele, Ab initio molecular dynamics using hybrid density functionals, J. Chem. Phys. 128, 214104 (2008).

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L. Kantorovich, Generalized Langevin equation for solids. I. Rigorous derivation and main properties, Phys. Rev. B 78, 094304 (2008).

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L. Kantorovich, N. Rompotis, Generalized Langevin equation for solids. II. Stochastic boundary conditions for nonequilibrium molecular dynamics simulations, Phys. Rev. B 78, 094305 (2008).

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R. Z. Khaliullin, A. T. Bell, M. Head-Gordon, Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals, J. Chem. Phys. 128, 184112 (2008).

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T. Laino, J. Hutter, Notes on “Ewald summation of electrostatic multipole interactions up to quadrupolar level [J. Chem. Phys. 119, 7471 (2003)], J. Chem. Phys. 129, 074102 (2008).

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J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, K. Burke, Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces, Phys. Rev. Lett. 100, 136406-136409 (2008).

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E. Proynov, Z. Gan, J. Kong, Analytical representation of the Becke-Roussel exchange functional, Chem. Phys. Lett. 455, 103-109 (2008).

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M. Schreiber, M. R. Silva-Junior, S. P. A. Sauer, W. Thiel, Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3, J. Chem. Phys. 128, 134110 (2008).

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V. Weber, J. VandeVondele, J. Hutter, A. M. N. Niklasson, Direct energy functional minimization under orthogonality constraints, J. Chem. Phys. 128, 084113 (2008).

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J. Behler, M. Parrinello, Generalized neural-network representation of high-dimensional potential-energy surfaces, Phys. Rev. Lett. 98, 146401 (2007).

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D. Branduardi, F. L. Gervasio, M. Parrinello, From A to B in free energy space, J. Chem. Phys. 126, 054103 (2007).

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G. Bussi, D. Donadio, M. Parrinello, Canonical sampling through velocity rescaling, J. Chem. Phys. 126, 014101 (2007).

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L. Genovese, T. Deutsch, S. Goedecker, Efficient and accurate three-dimensional Poisson solver for surface problems, J. Chem. Phys. 127, 054704 (2007).

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T. Heaton-Burgess, F. A. Bulat, W. T. Yang, Optimized effective potentials in finite basis sets, Phys. Rev. Lett. 98, 256401 (2007).

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H. Hu, Z. Y. Lu, M. Elstner, J. Hermans, W. T. Yang, Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state, J. Phys. Chem. A 111, 5685-5691 (2007).

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M. Iannuzzi, J. Hutter, Inner-shell spectroscopy by the Gaussian and augmented plane wave method, Phys. Chem. Chem. Phys. 9, 1599-1610 (2007).

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R. Z. Khaliullin, E. A. Cobar, R. C. Lochan, A. T. Bell, M. Head-Gordon, Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals, J. Phys. Chem. A 111, 8753-8765 (2007).

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T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello, Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics, Phys. Rev. Lett. 98, 066401 (2007).

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I. Kondov, M. Cizek, C. Benesch, H. Wang, M. Thoss, Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: First-principles description and application to coumarin 343-TiO2, J. Phys. Chem. C 111, 11970-11981 (2007).

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J. J. P. Stewart, Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements, J. Mol. Model. 13, 1173-1213 (2007).

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J. VandeVondele, J. Hutter, Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases, J. Chem. Phys. 127, 114105 (2007).

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L. Genovese, T. Deutsch, A. Neelov, S. Goedecker, G. Beylkin, Efficient solution of Poisson’s equation with free boundary conditions, J. Chem. Phys. 125, 074105 (2006).

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S. Grimme, Semiempirical GGA-type density functional constructed with a long-range dispersion correction, J. Comput. Chem. 27, 1787-1799 (2006).

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J. Heyd, G. E. Scuseria, M. Ernzerhof, Erratum: Hybrid functionals based on a screened Coulomb potential [J. Chem. Phys. 118, 8207, 2003], J. Chem. Phys. 124, 219906 (2006).

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M. Iannuzzi, B. Kirchner, J. Hutter, Density functional embedding for molecular systems, Chem. Phys. Lett. 421, 16-20 (2006).

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T. Laino, F. Mohamed, A. Laio, M. Parrinello, An efficient linear-scaling electrostatic coupling for treating periodic boundary conditions in QM/MM simulations, J. Chem. Theory Comput. 2, 1370-1378 (2006).

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G. B. Rocha, R. O. Freire, A. M. Simas, J. J. P. Stewart, RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I, J. Comput. Chem. 27, 1101-1111 (2006).

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J. VandeVondele, M. Iannuzzi, J. Hutter, Large scale condensed matter calculations using the Gaussian and augmented plane waves method, Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology, Vol 1 703, 287-314 (2006).

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D. West, S. K. Estreicher, First-Principles Calculations of Vibrational Lifetimes and Decay Channels: Hydrogen-Related Modes in Si, Phys. Rev. Lett. 96, 115504 (2006).

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M. Frigo, S. G. Johnson, The design and implementation of FFTW3, Proc. IEEE 93, 216-231 (2005).

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J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter, QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach, Comput. Phys. Commun. 167, 103-128 (2005).

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J. VandeVondele, M. Sprik, A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods, Phys. Chem. Chem. Phys. 7, 1363-1367 (2005).

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J. VandeVondele, J. Hutter, An efficient orbital transformation method for electronic structure calculations, J. Chem. Phys. 118, 4365-4369 (2003).

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G. Berghold, M. Parrinello, J. Hutter, Polarized atomic orbitals for linear scaling methods, J. Chem. Phys. 116, 1800-1810 (2002).

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W. N. E, W. Q. Ren, E. Vanden-Eijnden, String method for the study of rare events, Phys. Rev. B 66, 052301 (2002).

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M. Krack, A. Gambirasio, M. Parrinello, Ab initio x-ray scattering of liquid water, J. Chem. Phys. 117, 9409-9412 (2002).

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A. Putrino, M. Parrinello, Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations, Phys. Rev. Lett. 88, 176401 (2002).

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M. P. Repasky, J. Chandrasekhar, W. L. Jorgensen, PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods, J. Comput. Chem. 23, 1601-1622 (2002).

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J. VandeVondele, U. Rothlisberger, Canonical adiabatic free energy sampling (CAFES): A novel method for the exploration of free energy surfaces, J. Phys. Chem. B 106, 203-208 (2002).

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D. Sebastiani, M. Parrinello, A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems, J. Phys. Chem. A 105, 1951-1958 (2001).

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K. Yamada, K. Kurosaki, M. Uno, S. Yamanaka, Evaluation of thermal properties of uranium dioxide by molecular dynamics, J. Alloys Compd. 307, 10-16 (2000).

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