Computing a molecule in its environment: A mathematical viewpoint
暂无分享,去创建一个
[1] I. Herbst,et al. Spectral and scattering theory of Schrödinger operators related to the stark effect , 1977 .
[2] M. Esteban,et al. Stationary states of the nonlinear Dirac equation: A variational approach , 1995 .
[3] R. LeVeque,et al. A comparison of the extended finite element method with the immersed interface method for elliptic equations with discontinuous coefficients and singular sources , 2006 .
[4] J. Goldstein,et al. Thomas-Fermi theory with magnetic fields and the Fermi-Amaldi correction , 1995, Differential and Integral Equations.
[5] Claude Le Bris,et al. A general approach for multiconfiguration methods in quantum molecular chemistry , 1994 .
[6] Vladimir Georgiev,et al. Stationary solutions of the Maxwell-Dirac and the Klein-Gordon-Dirac equations , 1996 .
[7] P. Hohenberg,et al. Inhomogeneous Electron Gas , 1964 .
[8] Peter Politzer,et al. Quantitative treatments of solute/solvent interactions , 1994 .
[9] W. Kohn,et al. Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .
[10] P. O. Löwdin,et al. Some Aspects on the History of Computational Quantum Chemistry in view of the Development of the Supercomputers and Large-Scale Parallel Computers , 1986 .
[11] E. Clementi,et al. A comparative study of density functional models to estimate molecular atomization energies , 1990 .
[12] T. Tarn,et al. On the controllability of quantum‐mechanical systems , 1983 .
[13] Jacopo Tomasi,et al. Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent , 1994 .
[14] K. Yajima. Existence of solutions for Schrödinger evolution equations , 1987 .
[15] Avner Friedman. Numerical simulations for industrial chemical research , 1991 .
[16] Barry Simon,et al. The Hartree-Fock theory for Coulomb systems , 1977 .
[17] Rachel J. Steiner,et al. The spectral theory of periodic differential equations , 1973 .
[18] Jacopo Tomasi,et al. Analytical derivatives for molecular solutes. II. Hartree–Fock energy first and second derivatives with respect to nuclear coordinates , 1994 .
[19] J. Banavar,et al. Computer Simulation of Liquids , 1988 .
[20] Philippe Blanchard,et al. Variational Methods in Mathematical Physics , 1992 .
[21] Richard E. Stanton,et al. Intrinsic convergence in closed‐shell SCF calculations. A general criterion , 1981 .
[22] M. Esteban,et al. Bound-state solutions of the Maxwell-Dirac and the Klein-Gordon-Dirac systems , 1996 .
[23] D. Marchesin,et al. On the Schrödinger equation with time-dependent electric fields , 1984, Proceedings of the Royal Society of Edinburgh: Section A Mathematics.
[24] D. Russell. Controllability and Stabilizability Theory for Linear Partial Differential Equations: Recent Progress and Open Questions , 1978 .
[25] C. Bris. On the spin polarized Thomas-Fermi model with the Fermi-Amaldi correction , 1995 .
[26] Rayleigh-Schrödinger perturbation theory for nonlinear Schrödinger equations with linear perturbation , 1993 .
[27] P. Payne. Density functionals in unresticted Hartree–Fock theory , 1979 .
[28] V. F. Krotov,et al. Global methods to improve control and optimal control of resonance interaction of light and matter , 1989 .
[29] J. Tomasi,et al. Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects , 1981 .
[30] Michael J. Frisch,et al. Achieving Linear Scaling for the Electronic Quantum Coulomb Problem , 1996, Science.
[31] B. Buffoni,et al. Existence of a nontrivial solution to a strongly indefinite semilinear equation , 1993 .
[32] I. Segal. Non-Linear Semi-Groups , 1963 .
[33] Bruno Klahn,et al. The convergence of the Rayleigh-Ritz Method in quantum chemistry , 1977 .
[34] J. Krause,et al. Quantum control of multidimensional systems: Implementation within the time‐dependent Hartree approximation , 1996 .
[35] B. Simon. Large time behavior of the Lp norm of Schrödinger semigroups , 1981 .
[36] Jean-Louis Rivail,et al. A quantum chemical approach to dielectric solvent effects in molecular liquids , 1976 .
[37] Benedetta Mennucci,et al. Analytical derivatives for geometry optimization in solvation continuum models. I. Theory , 1998 .
[38] O. Bokanowski,et al. A DECOMPOSITION THEOREM FOR WAVE FUNCTIONS IN MOLECULAR QUANTUM CHEMISTRY , 1996 .
[39] I. Herbst. Dilation analyticity in constant electric field , 1979 .
[40] G. Hagedorn. Semiclassical quantum mechanics , 1980 .
[41] H. Juretschke,et al. Introduction to Solid-State Theory , 1978 .
[42] Herschel Rabitz,et al. Coherent Control of Quantum Dynamics: The Dream Is Alive , 1993, Science.
[43] E. Brändas,et al. Resonances : the unifying route towards the formulation of dynamical processes : foundations and applications in nuclear, atomic, and molecular physics : proceedings of a symposium held at Lertorpet, Värmland, Sweden, August 19-26, 1987 , 1989 .
[44] George A. Hagedorn,et al. A time dependent Born-Oppenheimer approximation , 1980 .
[45] Elliott H. Lieb,et al. Density Functionals for Coulomb Systems , 1983 .
[46] I. Herbst,et al. Spectral analysis ofN-body Stark Hamiltonians , 1995 .
[47] J. Goldstein,et al. Thomas–Fermi theory with an external magnetic field , 1991 .
[48] A. Isidori. Nonlinear Control Systems , 1985 .
[49] V. Barone,et al. Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model , 1998 .
[50] O. Bokanowski,et al. Utilization of deformations in molecular quantum chemistry and application to density functional theory , 1998 .
[51] O. Bokanowski,et al. Deformations of density functions in molecular quantum chemistry , 1996 .
[52] C. Kittel. Introduction to solid state physics , 1954 .
[53] M. Field,et al. Quantum mechanical simulation methods for studying biological systems : Les Houches Workshop, May 2-7, 1995 , 1996 .
[54] The convergence of the Rayleigh-Ritz Method in quantum chemistry: I. the criteria of convergence , 1977 .
[55] N. H. March,et al. Electron density theory of atoms and molecules , 1982 .
[56] Pierre-Louis Lions,et al. Solutions of Hartree-Fock equations for Coulomb systems , 1987 .
[57] E. Lieb,et al. The Thomas-Fermi theory of atoms, molecules and solids , 1977 .
[58] Car,et al. Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.
[59] M. Esteban,et al. Solutions of the Dirac–Fock Equations for Atoms¶and Molecules , 1999 .
[60] C. Fefferman. The thermodynamic limit for a crystal , 1985 .
[61] B. Honig,et al. Classical electrostatics in biology and chemistry. , 1995, Science.
[62] B. Simon,et al. Dilation analyticity in constant electric field , 1981 .
[63] J. Lions. Exact controllability, stabilization and perturbations for distributed systems , 1988 .
[64] C. Schütte,et al. Quantum‐classical molecular dynamics as an approximation to full quantum dynamics , 1996 .
[65] R. O. Jones,et al. The density functional formalism, its applications and prospects , 1989 .
[66] P. Lions. The concentration-compactness principle in the Calculus of Variations , 1984 .
[67] The stability of matter , 1976 .
[68] Warren J. Hehre,et al. AB INITIO Molecular Orbital Theory , 1986 .
[69] E. B. Starikov,et al. On the convergence of the hartree-fock selfconsistency procedure , 1993 .
[70] Manuel F. Ruiz-López,et al. Ab initio SCF calculations on electrostatically solvated molecules using a deformable three axes ellipsoidal cavity , 1983 .
[71] Jacopo Tomasi,et al. A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics , 1997 .
[72] E. Lieb,et al. The constitution of matter: Existence of thermodynamics for systems composed of electrons and nuclei , 1972 .
[73] E. Lieb,et al. Existence of Thermodynamics for Real Matter with Coulomb Forces , 1969 .
[74] Arnold Neumaier,et al. Molecular Modeling of Proteins and Mathematical Prediction of Protein Structure , 1997, SIAM Rev..
[75] Pierre-Louis Lions,et al. The Mathematical Theory of Thermodynamic Limits: Thomas--Fermi Type Models , 1998 .
[76] Elliott H. Lieb,et al. The Thomas—Fermi—von Weizsäcker Theory of Atoms and Molecules , 1981 .
[77] J. Tomasi,et al. A theoretical model of solvation in continuum anisotropic dielectrics , 1995 .
[78] R. Mcweeny,et al. Methods Of Molecular Quantum Mechanics , 1969 .
[79] Bach,et al. There are no unfilled shells in unrestricted Hartree-Fock theory. , 1994, Physical review letters.
[80] Jacopo Tomasi,et al. Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications , 1997 .
[81] Giles Auchmuty,et al. Convergent iterative methods for the Hartree eigenproblem , 1994 .
[82] H. Rabitz,et al. Optimal control of quantum-mechanical systems: Existence, numerical approximation, and applications. , 1988, Physical review. A, General physics.
[83] C. Bris,et al. Computing a molecule: A mathematical viewpoint , 1997 .
[84] A. Thakkar,et al. Linear integrability of wave functions , 1988 .
[85] Claude Le Bris,et al. ON THE PERTURBATION METHODS FOR SOME NONLINEAR QUANTUM CHEMISTRY MODELS , 1998 .
[86] R. Glassey,et al. Global existence of solutions to the Cauchy problem for time‐dependent Hartree equations , 1975 .
[87] E. Lieb. The Stability of Matter: From Atoms to Stars , 2001 .
[88] J. Lions. Optimal Control of Systems Governed by Partial Differential Equations , 1971 .
[89] Elliott H. Lieb,et al. Variational principle for many-fermion systems , 1981 .
[90] J. Ginibre,et al. The global Cauchy problem for the nonlinear Schrodinger equation revisited , 1985 .
[91] Olivier Bokanowski,et al. LOCAL APPROXIMATION FOR THE HARTREE–FOCK EXCHANGE POTENTIAL: A DEFORMATION APPROACH , 1999 .
[92] Richard E. Stanton,et al. The existence and cure of intrinsic divergence in closed shell SCF calculations , 1981 .
[94] Larry Spruch,et al. Pedagogic notes on Thomas-Fermi theory (and on some improvements): atoms, stars, and the stability of bulk matter , 1991 .
[95] A. Klamt,et al. COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient , 1993 .
[96] Peter M. W. Gill,et al. Molecular integrals Over Gaussian Basis Functions , 1994 .
[97] E. Lieb. Thomas-fermi and related theories of atoms and molecules , 1981 .