The Journal of Chemical Physics: Most Cited articles
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Most cited articles from The Journal of Chemical Physicsen-usSat, 04 Dec 2021 12:39:57 GMTAtypon® Literatum™http://validator.w3.org/feed/docs/rss2.html10080The Journal of Chemical Physics: Most Cited articleshttps://aip.scitation.org/na101/home/literatum/publisher/aip/journals/covergifs/jcp/cover.jpg
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Density‐functional thermochemistry. III. The role of exact exchange
https://aip.scitation.org/doi/10.1063/1.464913?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.464913?feed=most-citedDespite the remarkable thermochemical accuracy of Kohn–Sham density‐functional theories with gradient corrections for exchange‐correlation [see, for example, A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], we believe that further improvements are unlikely unless exact‐exchange information is considered. Arguments to support this view are presented, and a semiempirical exchange‐correlation functional containing local‐spin‐density, gradient, and exact‐exchange terms is tested on 56 atomization energies, 42 ionization potentials, 8 proton affinities, and 10 total atomic energies of first‐ and second‐row systems. This functional performs significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small averageAxel D. BeckeMon, 31 Aug 1998 07:00:00 GMTA consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
https://aip.scitation.org/doi/10.1063/1.3382344?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.3382344?feed=most-citedThe method of dispersion correction as an add-on to standard Kohn–Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingredients are atom-pairwise specific dispersion coefficients and cutoff radii that are both computed from first principles. The coefficients for new eighth-order dispersion terms are computed using established recursion relations. System (geometry) dependent information is used for the first time in a DFT-D type approach by employing the new concept of fractional coordination numbers (CN). They are used to interpolate between dispersion coefficients of atoms in different chemical environments. TheStefan Grimme, Jens Antony, Stephan Ehrlich, and Helge KriegFri, 16 Apr 2010 07:00:00 GMTComparison of simple potential functions for simulating liquid water
https://aip.scitation.org/doi/10.1063/1.445869?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.445869?feed=most-citedClassical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P. Comparisons are made with experimental thermodynamic and structural data including the recent neutron diffraction results of Thiessen and Narten. The computed densities and potential energies are in reasonable accord with experiment except for the original BF model, which yields an 18% overestimate of the density and poor structural results. The TIPS2 and TIP4P potentials yield oxygen–oxygen partial structure functions inWilliam L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger W. Impey, and Michael L. KleinMon, 31 Aug 1998 07:00:00 GMTParticle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
https://aip.scitation.org/doi/10.1063/1.464397?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.464397?feed=most-citedAn N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented. The method is based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms. Timings and accuracies are presented for three large crystalline ionic systems.Tom Darden, Darrin York, and Lee PedersenMon, 31 Aug 1998 07:00:00 GMTMolecular dynamics with coupling to an external bath
https://aip.scitation.org/doi/10.1063/1.448118?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.448118?feed=most-citedIn molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for studying transport properties in nonequilibrium MD. A method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling. The method is easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints. The influence of coupling time constants on dynamical variables is evaluated. A leap‐frog algorithm is presented for the general case involving constraintsH. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. HaakMon, 31 Aug 1998 07:00:00 GMTA climbing image nudged elastic band method for finding saddle points and minimum energy paths
https://aip.scitation.org/doi/10.1063/1.1329672?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.1329672?feed=most-citedA modification of the nudged elastic band method for finding minimum energy paths is presented. One of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point. Also, variable spring constants are used to increase the density of images near the top of the energy barrier to get an improved estimate of the reaction coordinate near the saddle point. Applications to dissociative adsorption on Ir(111) and on Si(100) using plane wave based density functional theory are presented.Graeme Henkelman, Blas P. Uberuaga, and Hannes JónssonWed, 29 Nov 2000 08:00:00 GMTHybrid functionals based on a screened Coulomb potential
https://aip.scitation.org/doi/10.1063/1.1564060?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.1564060?feed=most-citedHybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is computationally expensive, especially for systems with metallic characteristics. In the present work, we develop a new hybrid density functional based on a screened Coulomb potential for the exchange interaction which circumvents this bottleneck. The results obtained for structural and thermodynamic properties of molecules are comparable in quality to the most widely used hybrid functionals. In addition, we present results of periodic boundary condition calculations for both semiconducting and metallic single wall carbon nanotubes.Jochen Heyd, Gustavo E. Scuseria, and Matthias ErnzerhofWed, 23 Apr 2003 07:00:00 GMTGaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
https://aip.scitation.org/doi/10.1063/1.456153?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.456153?feed=most-citedIn the past, basis sets for use in correlated molecular calculations have largely been taken from single configuration calculations. Recently, Almlöf, Taylor, and co‐workers have found that basis sets of natural orbitals derived from correlated atomic calculations (ANOs) provide an excellent description of molecular correlation effects. We report here a careful study of correlation effects in the oxygen atom, establishing that compact sets of primitive Gaussian functions effectively and efficiently describe correlation effects if the exponents of the functions are optimized in atomic correlated calculations, although the primitive (sp) functions for describing correlation effects can be taken from atomic Hartree–FockThom H. Dunning Jr.Mon, 31 Aug 1998 07:00:00 GMTA smooth particle mesh Ewald method
https://aip.scitation.org/doi/10.1063/1.470117?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.470117?feed=most-citedThe previously developed particle mesh Ewald method is reformulated in terms of efficient B‐spline interpolation of the structure factors. This reformulation allows a natural extension of the method to potentials of the form 1/rp with p≥1. Furthermore, efficient calculation of the virial tensor follows. Use of B‐splines in place of Lagrange interpolation leads to analytic gradients as well as a significant improvement in the accuracy. We demonstrate that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N). For biomolecular systems with many thousands of atoms this method permits the use of EwaldUlrich Essmann, Lalith Perera, Max L. Berkowitz, Tom Darden, Hsing Lee, and Lee G. PedersenMon, 31 Aug 1998 07:00:00 GMTCanonical sampling through velocity rescaling
https://aip.scitation.org/doi/10.1063/1.2408420?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.2408420?feed=most-citedThe authors present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random factor. The algorithm is formally justified and it is shown that, in spite of its stochastic nature, a quantity can still be defined that remains constant during the evolution. In numerical applications this quantity can be used to measure the accuracy of the sampling. The authors illustrate the properties of this new method on Lennard-Jones and TIP4P water models in the solid and liquid phases. Its performance is excellent and largelyGiovanni Bussi, Davide Donadio, and Michele ParrinelloWed, 03 Jan 2007 08:00:00 GMTToward reliable density functional methods without adjustable parameters: The PBE0 model
https://aip.scitation.org/doi/10.1063/1.478522?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.478522?feed=most-citedWe present an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so called PBE generalized gradient functional with a predefined amount of exact exchange. The results obtained for structural, thermodynamic, kinetic and spectroscopic (magnetic, infrared and electronic) properties are satisfactory and not far from those delivered by the most reliable functionals including heavy parameterization. The way in which the functional is derived and the lack of empirical parameters fitted to specific properties make the PBE0 model a widely applicable method for both quantum chemistry and condensed matter physics.Carlo Adamo and Vincenzo BaroneTue, 23 Mar 1999 08:00:00 GMTEquation of State Calculations by Fast Computing Machines
https://aip.scitation.org/doi/10.1063/1.1699114?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.1699114?feed=most-citedA general method, suitable for fast computing machines, for investigating such properties as equations of state for substances consisting of interacting individual molecules is described. The method consists of a modified Monte Carlo integration over configuration space. Results for the two‐dimensional rigid‐sphere system have been obtained on the Los Alamos MANIAC and are presented here. These results are compared to the free volume equation of state and to a four‐term virial coefficient expansion.Nicholas Metropolis, Arianna W. Rosenbluth, Marshall N. Rosenbluth, Augusta H. Teller, and Edward TellerThu, 23 Dec 2004 08:00:00 GMTA unified formulation of the constant temperature molecular dynamics methods
https://aip.scitation.org/doi/10.1063/1.447334?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.447334?feed=most-citedThree recently proposed constant temperature molecular dynamics methods by: (i) Nosé (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 48, 1818 (1982)], and Evans and Morriss [Chem. Phys. 77, 63 (1983)]; and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983)] are examined analytically via calculating the equilibrium distribution functions and comparing them with that of the canonical ensemble. Except for effects due to momentum and angular momentum conservation, method (1) yields the rigorous canonical distribution in both momentum and coordinate space. Method (2) can be made rigorous in coordinate space, and can be derivedShuichi NoséMon, 31 Aug 1998 07:00:00 GMTSelf‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
https://aip.scitation.org/doi/10.1063/1.438955?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.438955?feed=most-citedA contracted Gaussian basis set (6‐311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second‐order level for the ground states of first‐row atoms. This has a triple split in the valence s and p shells together with a single set of uncontracted polarization functions on each atom. The basis is tested by computing structures and energies for some simple molecules at various levels of MP theory and comparing with experiment.R. Krishnan, J. S. Binkley, R. Seeger, and J. A. PopleTue, 15 Jul 2008 07:00:00 GMTA new mixing of Hartree–Fock and local density‐functional theories
https://aip.scitation.org/doi/10.1063/1.464304?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.464304?feed=most-citedPrevious attempts to combine Hartree–Fock theory with local density‐functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their simplicity and computational efficiency, and yet greatly improves their predictive power. Very encouraging results of tests on atomization energies, ionization potentials, and proton affinities are reported, and the potential for future development is discussed.Axel D. BeckeMon, 31 Aug 1998 07:00:00 GMTFrom molecules to solids with the DMol3 approach
https://aip.scitation.org/doi/10.1063/1.1316015?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.1316015?feed=most-citedRecent extensions of the local orbital density functional method for band structure calculations of insulating and metallic solids are described. Furthermore the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets. The method is applied to calculations of the enthalpy of formation of a set of molecules and solids. We find that the present numerical localized basis sets yield improved results as compared to previous results for the same functionals. Enthalpies for the formation of H, N, O, F, Cl,B. DelleyTue, 31 Oct 2000 08:00:00 GMTElectron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
https://aip.scitation.org/doi/10.1063/1.462569?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.462569?feed=most-citedThe calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in quantum chemistry. We describe a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness). This procedure involves the use of the recently proposed correlation‐consistent basis sets augmented with functions to describe the more diffuse character of the atomic anion coupled with a straightforward, uniform expansion of the reference space for multireference singles and doubles configuration‐interaction (MRSD‐CI) calculations. Comparison with previous results and with correspondingRick A. Kendall, Thom H. Dunning Jr., and Robert J. HarrisonThu, 04 Jun 1998 07:00:00 GMTSelf—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
https://aip.scitation.org/doi/10.1063/1.1677527?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.1677527?feed=most-citedTwo extended basis sets (termed 5–31G and 6–31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine. These basis functions are similar to the 4–31G set [J. Chem. Phys. 54, 724 (1971)] in that each valence shell is split into inner and outer parts described by three and one Gaussian function, respectively. Inner shells are represented by a single basis function taken as a sum of five (5–31G) or six (6–31G) Gaussians. Studies with a number of polyatomic molecules indicate a substantial lowering of calculated total energiesW. J. Hehre, R. Ditchfield, and J. A. PopleThu, 18 Sep 2003 07:00:00 GMTImproved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
https://aip.scitation.org/doi/10.1063/1.1323224?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.1323224?feed=most-citedAn improved way of estimating the local tangent in the nudged elastic band method for finding minimum energy paths is presented. In systems where the force along the minimum energy path is large compared to the restoring force perpendicular to the path and when many images of the system are included in the elastic band, kinks can develop and prevent the band from converging to the minimum energy path. We show how the kinks arise and present an improved way of estimating the local tangent which solves the problem. The task of finding an accurate energy and configuration for theGraeme Henkelman and Hannes JónssonWed, 29 Nov 2000 08:00:00 GMTAb initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
https://aip.scitation.org/doi/10.1063/1.448799?feed=most-cited
https://aip.scitation.org/doi/10.1063/1.448799?feed=most-citedAb initio effective core potentials (ECP’s) have been generated to replace the Coulomb, exchange, and core‐orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the second and third transition series relative ECP’s have been generated which also incorporate the mass–velocity and Darwin relativistic effects into the potential. The ab initio ECP’s should facilitate valence electron calculations on molecules containing transition‐metal atoms with accuracies approaching all‐electron calculations at a fraction of the computational cost. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets areP. Jeffrey Hay and Willard R. WadtMon, 31 Aug 1998 07:00:00 GMT