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  • 1
    Electronic Resource
    Electronic Resource
    First Principles Investigation of Quinizarin Chemisorbed on .alpha.-Al2O3 (1995)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 117 (1995), S. 8037-8038 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00135a031
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  • 2
    Electronic Resource
    Electronic Resource
    Density-Functional-Theory-Based Molecular Dynamics Study of 1,3,5-Trioxane and 1,3-Dioxolane Protolysis (1994)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 116 (1994), S. 11251-11255 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00104a006
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  • 3
    Electronic Resource
    Electronic Resource
    A field-theoretical approach to simulation in the classical canonical and grand canonical ensemble (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 3027-3039 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper we present a new approach to simulation methods for classical statistical mechanics relying on a field-theoretical formalism. It is based on applying the complex Hubbard–Stratonovich transformation to the canonical and grand-canonical partition function, which allows one to reexpress their particle representation in terms of a functional integral over a fluctuating auxiliary field. The thermodynamic averages from the resulting field representations can then be calculated with a conventional Monte Carlo algorithm. We explored the applicability of the auxiliary field methodology for both the canonical and grand-canonical ensemble using a system of particles interacting through a purely repulsive Gaussian pair potential in a broad range of external parameters. In the grand-canonical case this technique represents an alternative to standard grand-canonical Monte Carlo methods. Generally providing a framework for simulating classical particle systems within a continuum formalism can be useful for multiscale modeling where the field or continuum description naturally appears within quantum mechanics on smaller length scales and within classical mechanics on larger ones.© 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1488587
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  • 4
    Electronic Resource
    Electronic Resource
    A novel implicit Newton–Raphson geometry optimization method for density functional theory calculations (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 636-642 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A novel Newton–Raphson geometry optimization method for density functional theory calculation is presented. Contrary to the standard Newton–Raphson procedure, our method does not require the calculation of the full Hessian matrix. We use instead density functional perturbation theory to evaluate the effect of the Hessian on a given atomic displacement and invert the Hessian using a conjugate gradient method. The method uses Cartesian coordinates and is very robust. In a variety of tested molecular systems, it has an efficiency comparable with that of more established methods. In difficult condensed matter systems, it appears to be far superior. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1377877
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  • 5
    Electronic Resource
    Electronic Resource
    Structural, electronic, and bonding properties of liquid water from first principles (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 3572-3580 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We study, from first principles, structural, electronic, and bonding properties of liquid water. Our system is twice as large as that used in previous ab initio simulations and our computed structural properties are in good agreement with the most recent neutron scattering experiments. Moreover, the use of a novel technique, based on the generation of maximally localized Wannier functions, allowed us to describe the molecular charge distribution and the polarization effects in liquid water with a degree of accuracy not previously possible. We find that, in the liquid phase, the water molecule dipole moment has a broad distribution around an average value of about 3.0 D. This value is 60% higher than that of the gas phase and significantly larger than most previous estimates. A considerable increase is also observed in the magnitude of the average eigenvalues of the quadrupole moment tensor. We also find that the anisotropy of the electronic charge distribution of the water molecule is reduced in the liquid. The relevance of these results for current modeling of liquid water is discussed. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479638
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  • 6
    Electronic Resource
    Electronic Resource
    Generalized variational density functional perturbation theory (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7102-7109 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present an implementation of variational perturbation theory in the framework of density functional theory. We use an ab initio pseudopotential scheme with a plane wave basis set and expand the energy functional up to second order in the perturbation. The approach is fairly general and does not rely on the representativeness of the perturbation through a Hamiltonian operator and does not require the use of canonical orbitals. Instead, a functional formulation is used to characterize the perturbation. Several types of applications are presented which illustrate the variety of linear response phenomena that can be treated with our method (vibrational modes, Raman scattering, and nuclear magnetic resonance chemical shift computations). In combination with advanced gradient correction formulas, an accurate description of second order effects in periodic and isolated systems can be achieved. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1312830
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  • 7
    Electronic Resource
    Electronic Resource
    Polarized atomic orbitals for linear scaling methods (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 1800-1810 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a modified version of the polarized atomic orbital (PAO) method [M. S. Lee and M. Head-Gordon, J. Chem. Phys. 107, 9085 (1997)] to construct minimal basis sets optimized in the molecular environment. The minimal basis set derives its flexibility from the fact that it is formed as a linear combination of a larger set of atomic orbitals. This approach significantly reduces the number of independent variables to be determined during a calculation, while retaining most of the essential chemistry resulting from the admixture of higher angular momentum functions. Furthermore, we combine the PAO method with linear scaling algorithms. We use the Chebyshev polynomial expansion method, the conjugate gradient density matrix search, and the canonical purification of the density matrix. The combined scheme overcomes one of the major drawbacks of standard approaches for large nonorthogonal basis sets, namely numerical instabilities resulting from ill-conditioned overlap matrices. We find that the condition number of the PAO overlap matrix is independent from the condition number of the underlying extended basis set, and consequently no numerical instabilities are encountered. Various applications are shown to confirm this conclusion and to compare the performance of the PAO method with extended basis-set calculations. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1431270
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  • 8
    Electronic Resource
    Electronic Resource
    Integrating the Car–Parrinello equations. III. Techniques for ultrasoft pseudopotentials (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 859-871 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: New methods for integrating the Car–Parrinello equations with ultrasoft pseudopotentials are introduced. In particular, the difficulties associated with the generalized orthonormality constraint condition 〈φi||Sˆ({RI})||φj〉=δij are addressed. It is shown that the equations of motion can be integrated using the velocity Verlet/RATTLE scheme, and a new method, the constrained nonorthogonal orbital method, that eliminates the need to enforce this constraint explicitly is introduced. In this new scheme, the generalized orthonormality constraint is satisfied implicitly, thus allowing the freedom to choose simpler constraint conditions. We show that usual N3 scaling associated with the calculation of the Lagrange multipliers in the constraint force can be reduced to an N2 calculation by the use of a simple set of norm or length constraints on the electronic orbitals without sacrificing accuracy. The constrained nonorthogonal orbital method is shown to be considerably simpler to implement and more efficient than the standard approach to the ultrasoft pseudopotential problem. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469201
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  • 9
    Electronic Resource
    Electronic Resource
    Integrating the Car–Parrinello equations. I. Basic integration techniques (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 1302-1315 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper and in a companion paper [M. E. Tuckerman and M. Parrinello, J. Chem. Phys. 101, 1316 (1994)] the problem of integrating the equations of motion in Car–Parrinello simulations is addressed. In this paper, new techniques for treating the constraint problem based on the velocity Verlet integrator and the Gaussian dynamics are presented. Questions of adiabaticity and temperature control are discussed, and it is shown how to combine the new techniques with the recently developed Nosé–Hoover chain thermostat method. All new techniques are described using the formalism of operator factorizations applied to the classical Liouville propagator. In the companion paper, the formalism and application of multiple time scale methodology in Car–Parrinello simulations are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467823
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  • 10
    Electronic Resource
    Electronic Resource
    Integrating the Car–Parrinello equations. II. Multiple time scale techniques (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 1316-1329 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper, new techniques for integrating the Car–Parrinello equations based on multiple time scale methodology are presented. The formalism of multiple time scale methodology based on operator factorizations of the classical Liouville propagator is reviewed. It is shown how the techniques are applied to Car–Parrinello for use with the velocity Verlet and Gaussian dynamics schemes presented in the preceding paper [M. E. Tuckerman and M. Parrinello, J. Chem. Phys. 101, 1302 (1994)], and a detailed discussion is presented of how a reference system for Car–Parrinello simulations may be chosen. It is shown that the use of such techniques can save up to a factor of 5–10 in cpu time over the standard methods.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467824
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