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Kapil2016

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Grimme, S. A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules. The Journal of Chemical Physics, 138, 244104 (2013).

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Ceriotti, M; Manolopoulos, D. Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei. PHYSICAL REVIEW LETTERS, 109 (10), 100604 (2012).

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Bernstein, Noam; Varnai, Csilla; Solt, Ivan; Winfield, Steven A; Payne, Mike C; Simon, Istvan; Fuxreiter, Monika; Csanyi, Gabor. QM/MM simulation of liquid water with an adaptive quantum region. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (2), 646-656 (2012).

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Kruse,Holger; Grimme,Stefan. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems. The Journal of Chemical Physics, 136 (15), 154101 (2012).

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Jones, Andrew; Leimkuhler, Ben. Adaptive stochastic methods for sampling driven molecular systems. JOURNAL OF CHEMICAL PHYSICS, 135 (8), 084125 (2011).

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Grimme, S; Ehrlich, S; Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).

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Behler, J. Atom-centered symmetry functions for constructing high-dimensional neural network potentials. JOURNAL OF CHEMICAL PHYSICS, 134 (7), (2011).

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Huang, C; Pavone, M; Carter, EA. Quantum mechanical embedding theory based on a unique embedding potential. Journal of Chemical Physics, 134, 154110 (2011).

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Ren,Xinguo; Tkatchenko,Aleksandre; Rinke,Patrick; Scheffler,Matthias. Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations. PHYSICAL REVIEW LETTERS, 106 (15), 153003 (2011).

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Grimme, S; Antony, J; Ehrlich, S; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).

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Guidon, M; Hutter, J; VandeVondele, J. Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009).

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Kikuchi, Y; Imamura, Y; Nakai, H. One-Body Energy Decomposition Schemes Revisited: Assessment of Mulliken-, Grid-, and Conventional Energy Density Analyses. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109 (11), 2464-2473 (2009).

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Perdew, JP; Ruzsinszky, A; Csonka, GI; Vydrov, OA; Scuseria, GE; Constantin, LA; Zhou, X; Burke, K. Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces. PHYSICAL REVIEW LETTERS, 100 (13), 136406-136409 (2008).

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Proynov, E; Gan, Z; Kong, J. Analytical representation of the Becke-Roussel exchange functional. CHEMICAL PHYSICS LETTERS, 455 (1-3), 103-109 (2008).

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Weber, V; VandeVondele, J; Hutter, J; Niklasson, AMN. Direct energy functional minimization under orthogonality constraints. JOURNAL OF CHEMICAL PHYSICS, 128 (8), 084113 (2008).

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Barducci, A; Bussi, G; Parrinello, M. Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method. PHYSICAL REVIEW LETTERS, 100 (2), 020603 (2008).

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Stewart, JJP. Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements. JOURNAL OF MOLECULAR MODELING, 13 (12), 1173-1213 (2007).

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Khaliullin, RZ; Bell, AT; Head-Gordon, M. Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals. Journal of Chemical Physics, 128 (18), 184112 (2008).

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VandeVondele, J; Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).

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Genovese, L; Deutsch, T; Goedecker, S. Efficient and accurate three-dimensional Poisson solver for surface problems. JOURNAL OF CHEMICAL PHYSICS, 127 (5), 054704 (2007).

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Hu, H; Lu, ZY; Elstner, M; Hermans, J; Yang, WT. Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state. JOURNAL OF PHYSICAL CHEMISTRY A, 111 (26), 5685-5691 (2007).

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Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M. Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007).

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Branduardi, D; Gervasio, FL; Parrinello, M. From A to B in free energy space. JOURNAL OF CHEMICAL PHYSICS, 126 (5), 054103 (2007).

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Bussi, G; Donadio, D; Parrinello, M. Canonical sampling through velocity rescaling. JOURNAL OF CHEMICAL PHYSICS, 126 (1), 014101 (2007).

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Iannuzzi, M; Hutter, J. Inner-shell spectroscopy by the Gaussian and augmented plane wave method. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 9 (13), 1599-1610 (2007).

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Khaliullin, RZ; Cobar, EA; Lochan, RC; Bell, AT; Head-Gordon, M. Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. Journal of Physical Chemistry A, 111 (36), 8753-8765 (2007).

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Behler, J; Parrinello, M. Generalized neural-network representation of high-dimensional potential-energy surfaces. PHYSICAL REVIEW LETTERS, 98 (14), 146401 (2007).

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Kondov, Ivan; Cizek, Martin; Benesch, Claudia; Wang, Haobin; Thoss, Michael. Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: First-principles description and application to coumarin 343-TiO2. Journal of Physical Chemistry C, 111 (32), 11970-11981 (2007).

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Heaton-Burgess, T.; Bulat, FA; Yang, WT. Optimized effective potentials in finite basis sets. PHYSICAL REVIEW LETTERS, 98 (25), 256401 (2007).

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Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. JOURNAL OF COMPUTATIONAL CHEMISTRY, 27 (15), 1787-1799 (2006).

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Vanden-Eijnden, E; Ciccotti, G. Second-order integrators for Langevin equations with holonomic constraints. CHEMICAL PHYSICS LETTERS, 429 (1-3), 310-316 (2006).

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Laino, T; Mohamed, F; Laio, A; Parrinello, M. An efficient linear-scaling electrostatic coupling for treating periodic boundary conditions in QM/MM simulations. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2 (5), 1370-1378 (2006).

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Genovese, L; Deutsch, T; Neelov, A; Goedecker, S; Beylkin, G. Efficient solution of Poisson’s equation with free boundary conditions. JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074105 (2006).

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Vydrov, OA; Heyd, J; Krukau, AV; Scuseria, GE. Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals. JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074106 (2006).

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Rocha, GB; Freire, RO; Simas, AM; Stewart, JJP. RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. JOURNAL OF COMPUTATIONAL CHEMISTRY, 27 (10), 1101-1111 (2006).

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Heyd, J; Scuseria, GE; Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003). JOURNAL OF CHEMICAL PHYSICS, 124 (21), 219906 (2006).

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Iannuzzi, M; Kirchner, B; Hutter, J. Density functional embedding for molecular systems. CHEMICAL PHYSICS LETTERS, 421 (1-3), 16-20 (2006).

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VandeVondele, J; Iannuzzi, M; Hutter, J. 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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West, D; Estreicher, S. K.. First-Principles Calculations of Vibrational Lifetimes and Decay Channels: Hydrogen-Related Modes in Si. PHYSICAL REVIEW LETTERS, 96 (11), 115504 (2006).

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Rocha, AR; Garcia-Suarez, VM; Bailey, S; Lambert, C; Ferrer, J; Sanvito, S. Spin and molecular electronics in atomically generated orbital landscapes. PHYSICAL REVIEW B, 73, 085414 (2006).

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Laino, T; Mohamed, F; Laio, A; Parrinello, M. An efficient real space multigrid QM/MM electrostatic coupling. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1 (6), 1176-1184 (2005).

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Krack, M. Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).

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Zhechkov, L; Heine, T; Patchkovskii, S; Seifert, G; Duarte, HA. An efficient a Posteriori treatment for dispersion interaction in density-functional-based tight binding. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1 (5), 841-847 (2005).

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d’Avezac, M; Calandra, M; Mauri, F. Density functional theory description of hole-trapping in SiO2: A self-interaction-corrected approach. PHYSICAL REVIEW B, 71 (20), 205210 (2005).

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VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).

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Frigo, M; Johnson, SG. The design and implementation of FFTW3. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).

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Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J. Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method. CHIMIA, 59 (7-8), 499-503 (2005).

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

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Heyd, J; Scuseria, GE. Assessment and validation of a screened Coulomb hybrid density functional. JOURNAL OF CHEMICAL PHYSICS, 120 (16), 7274-7280 (2004).

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Lu, WC; Wang, CZ; Schmidt, MW; Bytautas, L; Ho, KM; Ruedenberg, K. Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals. JOURNAL OF CHEMICAL PHYSICS, 120 (6), 2629-2637 (2004).

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Trygubenko, SA; Wales, DJ. A doubly nudged elastic band method for finding transition states. JOURNAL OF CHEMICAL PHYSICS, 120 (5), 2082-2094 (2004).

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Kolafa, J. Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).

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Goedecker, S. Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems. Journal of Chemical Physics, 120 (21), 9911-9917 (2004).

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Tao, JM; Perdew, JP; Staroverov, VN; Scuseria, GE. Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids. PHYSICAL REVIEW LETTERS, 91 (14), 146401 (2003).

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Hunt, P; Sprik, M; Vuilleumier, R. Thermal versus electronic broadening in the density of states of liquid water. CHEMICAL PHYSICS LETTERS, 376 (1-2), 68-74 (2003).

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Kunert, T; Schmidt, R. Non-adiabatic quantum molecular dynamics: General formalism and case study H-2(+) in strong laser fields. EUROPEAN PHYSICAL JOURNAL D, 25 (1), (2003).

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Heyd, J; Scuseria, GE; Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential. JOURNAL OF CHEMICAL PHYSICS, 118 (18), 8207-8215 (2003).

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VandeVondele, J; Hutter, J. An efficient orbital transformation method for electronic structure calculations. JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).

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Minary, P; Martyna, GJ; Tuckerman, ME. Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics. JOURNAL OF CHEMICAL PHYSICS, 118 (6), 2510-2526 (2003).

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Repasky, MP; Chandrasekhar, J; Jorgensen, WL. PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods. JOURNAL OF COMPUTATIONAL CHEMISTRY, 23 (16), 1601-1622 (2002).

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Martin,Richard L.. Natural transition orbitals. The Journal of Chemical Physics, 118 (11), 4775-4777 (2003).

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Krack, M; Gambirasio, A; Parrinello, M. Ab initio x-ray scattering of liquid water. JOURNAL OF CHEMICAL PHYSICS, 117 (20), 9409-9412 (2002).

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Umari, P; Pasquarello, A. Ab initio molecular dynamics in a finite homogeneous electric field. PHYSICAL REVIEW LETTERS, 89 (15), 157602 (2002).

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Souza, I; Iniguez, J; Vanderbilt, D. First-principles approach to insulators in finite electric fields. PHYSICAL REVIEW LETTERS, 89 (11), 117602 (2002).

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Putrino, A; Parrinello, M. Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations. PHYSICAL REVIEW LETTERS, 88 (17), 176401 (2002).

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Fattebert, JL; Gygi, F. Density functional theory for efficient ab initio molecular dynamics simulations in solution. J. Comput. Chem., 23 (6), (2002).

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Berghold, G; Parrinello, M; Hutter, J. Polarized atomic orbitals for linear scaling methods. JOURNAL OF CHEMICAL PHYSICS, 116 (5), 1800-1810 (2002).

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VandeVondele, J; Rothlisberger, U. Canonical adiabatic free energy sampling (CAFES): A novel method for the exploration of free energy surfaces. JOURNAL OF PHYSICAL CHEMISTRY B, 106 (1), 203-208 (2002).

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Rogers, Christopher L.; Rappe, Andrew M.. Geometric formulation of quantum stress fields. PHYSICAL REVIEW B, 65, 224117 (2002).

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Sebastiani, D; Parrinello, M. A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems. THE JOURNAL OF PHYSICAL CHEMISTRY A, 105 (10), 1951-1958 (2001).

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Henkelman, G; Uberuaga, BP; Jonsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. JOURNAL OF CHEMICAL PHYSICS, 113 (22), 9901-9904 (2000).

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Putrino, A; Sebastiani, D; Parrinello, M. Generalized Variational Density Functional Perturbation Theory. JOURNAL OF CHEMICAL PHYSICS, 113 (17), 7102-7109 (2000).

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Yamada, K; Kurosaki, K; Uno, M; Yamanaka, S. Evaluation of thermal properties of uranium dioxide by molecular dynamics. JOURNAL OF ALLOYS AND COMPOUNDS, 307, 10-16 (2000).

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Lippert, G; Hutter, J; Parrinello, M. The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations. THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999).

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Krack, M; Parrinello, M. All-electron ab-initio molecular dynamics. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000).

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Martyna, GJ; Tuckerman, ME. A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters. JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999).

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