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La ricerca find articoli where soggetti phrase all words 'CORRELATION POTENTIALS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 138 riferimenti
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    1. Gruning, M; Gritsenko, OV; van Gisbergen, SJA; Baerends, EJ
      The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+)

      JOURNAL OF PHYSICAL CHEMISTRY A
    2. Matsuzawa, NN; Ishitani, A; Dixon, DA; Uda, T
      Time-dependent density functional theory calculations of photoabsorption spectra in the vacuum ultraviolet region

      JOURNAL OF PHYSICAL CHEMISTRY A
    3. Chu, X; Chu, SI
      Time-dependent density-functional theory for molecular processes in strongfields: Study of multiphoton processes and dynamical response of individual valence electrons of N-2 in intense laser fields - art. no. 063404

      PHYSICAL REVIEW A
    4. Zheng, JC; Wang, HQ; Huan, CHA; Wee, ATS
      The structural and electronic properties of (AlN)(x)(C-2)(1-x) and (AlN)(x)(BN)(1-x) alloys

      JOURNAL OF PHYSICS-CONDENSED MATTER
    5. Brion, CE; Cooper, G; Zheng, Y; Litvinyuk, IV; McCarthy, IE
      Imaging of orbital electron densities by electron momentum spectroscopy - a chemical interpretation of the binary (e,2e) reaction

      CHEMICAL PHYSICS
    6. Stampfl, C; Mannstadt, W; Asahi, R; Freeman, AJ
      Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations - art. no. 155106

      PHYSICAL REVIEW B
    7. Bonetti, AF; Engel, E; Schmid, RN; Dreizler, RM
      Investigation of the correlation potential from Kohn-Sham perturbation theory

      PHYSICAL REVIEW LETTERS
    8. Iwata, JI; Yabana, K; Bertsch, GF
      Real-space computation of dynamic hyperpolarizabilities

      JOURNAL OF CHEMICAL PHYSICS
    9. Zhang, CJ; Hu, P; Alavi, A
      Insight into electron-mediated reaction mechanisms: Catalytic CO oxidationon a ruthenium surface

      JOURNAL OF CHEMICAL PHYSICS
    10. Andrae, D; Brodbeck, R; Hinze, J
      Examination of several density functionals in numerical Kohn-Sham calculations for atoms

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    11. Garcia-Gonzalez, P; Godby, RW
      GW self-energy calculations for surfaces and interfaces

      COMPUTER PHYSICS COMMUNICATIONS
    12. Wilson, PJ; Tozer, DJ
      NMR shielding constants from ab initio and Kohn-Sham electron densities

      CHEMICAL PHYSICS LETTERS
    13. Salzner, U
      Electronic structure analysis of a new quinoid conjugated polymer

      JOURNAL OF MOLECULAR MODELING
    14. Menconi, G; Tozer, DJ; Liu, SB
      Atomic and molecular exchange-correlation charges in Kohn-Sham theory

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    15. Gritsenko, OV; Ensing, B; Schipper, PRT; Baerends, EJ
      Comparison of the accurate Kohn-Sham solution with the generalized gradient approximations (GGAs) for the S(N)2 reaction F-+CH3F -> FCH3+F-: A qualitative rule to predict success or failure of GGAs

      JOURNAL OF PHYSICAL CHEMISTRY A
    16. Filatov, M; Shaik, S
      Diradicaloids: Description by the spin-restricted, ensemble-referenced Kohn-Sham density functional method

      JOURNAL OF PHYSICAL CHEMISTRY A
    17. Champagne, B; Perpete, EA; Jacquemin, D; van Gisbergen, SJA; Baerends, EJ; Soubra-Ghaoui, C; Robins, KA; Kirtman, B
      Assessment of conventional density functional schemes for computing the dipole moment and (hyper)polarizabilities of push-pull pi-conjugated systems

      JOURNAL OF PHYSICAL CHEMISTRY A
    18. Strocov, VN
      Very low-energy electron diffraction as a method of band structure investigations: Applications in photoelectron spectroscopy

      PHYSICS OF THE SOLID STATE
    19. Farid, B; March, NH; Theophilou, AK
      Many-body partition function and thermal Hartree-Fock approximations

      PHYSICAL REVIEW E
    20. Theophilou, AK; Papaconstantinou, PG
      Local spin-density approximation for spin eigenspaces and its application to the excited states of atoms - art. no. 022502

      PHYSICAL REVIEW A
    21. Echenique, PM; Pitarke, JM; Chulkov, EV; Rubio, A
      Theory of inelastic lifetimes of low-energy electrons in metals

      CHEMICAL PHYSICS
    22. March, NH
      Exchange, idempotent density matrices and beyond

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    23. Qian, ZX; Sahni, V
      Origin of the derivative discontinuity in density functional theory

      PHYSICAL REVIEW B
    24. Perrot, F; Dharma-wardana, MWC
      Spin-polarized electron liquid at arbitrary temperatures: Exchange-correlation energies, electron-distribution functions, and the static response functions

      PHYSICAL REVIEW B
    25. Aulbur, WG; Jonsson, L; Wilkins, JW
      Quasiparticle calculations in solids

      SOLID STATE PHYSICS: ADVANCES IN RESEARCH AND APPLICATIONS, VOL. 54
    26. Rehr, JJ; Albers, RC
      Theoretical approaches to x-ray absorption fine structure

      REVIEWS OF MODERN PHYSICS
    27. Lach-hab, M; Keegan, M; Papaconstantopoulos, DA; Mehl, MJ
      Electronic structure calculations of PbTe

      JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
    28. Garza, J; Nichols, JA; Dixon, DA
      The role of the local-multiplicative Kohn-Sham potential on the description of occupied and unoccupied orbitals

      JOURNAL OF CHEMICAL PHYSICS
    29. Frydel, D; Terilla, WM; Burke, K
      Adiabatic connection from accurate wave-function calculations

      JOURNAL OF CHEMICAL PHYSICS
    30. Petersilka, M; Gross, EKU; Burke, K
      Excitation energies from time-dependent density functional theory using exact and approximate potentials

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    31. Qian, ZX; Sahni, V
      Proof of finiteness of Kohn-Sham theory electron interaction potential at the nucleus of atoms

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    32. Gritsenko, OV; Schipper, PRT; Baerends, EJ
      Ensuring proper short-range and asymptotic behavior of the exchange-correlation Kohn-Sham potential by modeling with a statistical average of different orbital model potentials

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    33. Perez-Jimenez, AJ; Perez-Jorda, JM; Sancho-Garcia, JC
      A DFT study of analytical correlated densities

      CHEMICAL PHYSICS LETTERS
    34. Baranek, P; Schamps, J
      Influence of electronic correlation on structural, dynamic, and elastic properties of Mg2Si

      JOURNAL OF PHYSICAL CHEMISTRY B
    35. Seidl, M
      Strong-interaction limit of density-functional theory

      PHYSICAL REVIEW A
    36. Kim, YH; Stadele, M; Martin, RM
      Density-functional study of small molecules within the Krieger-Li-Iafrate approximation

      PHYSICAL REVIEW A
    37. Singh, R; Massa, L; Sahni, V
      Critical analysis of the Colle-Salvetti wave-function functional of the density

      PHYSICAL REVIEW A
    38. Hedin, L
      On correlation effects in electron spectroscopies and the GW approximation

      JOURNAL OF PHYSICS-CONDENSED MATTER
    39. Sun, JQ; Bartlett, RJ
      Modern correlation theories for extended, periodic systems

      CORRELATION AND LOCALIZATION
    40. March, NH
      Localization via density functionals

      CORRELATION AND LOCALIZATION
    41. Liu, SB; Parr, RG
      Consequences for exchange energy density functional of exponentially decaying nature of atomic electron densities

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    42. Silvestrelli, PL
      No evidence of a metal-insulator transition in dense hot aluminum: A first-principles study

      PHYSICAL REVIEW B-CONDENSED MATTER
    43. Stadler, R; Vogtenhuber, D; Podloucky, R
      Ab initio study of the CoSi2(111)/Si(111) interface

      PHYSICAL REVIEW B-CONDENSED MATTER
    44. Rashkeev, SN; Limpijumnong, S; Lambrecht, WRL
      Second-harmonic generation and birefringence of some ternary pnictide semiconductors

      PHYSICAL REVIEW B-CONDENSED MATTER
    45. Stadele, M; Moukara, M; Majewski, JA; Vogl, P; Gorling, A
      Exact exchange Kohn-Sham formalism applied to semiconductors

      PHYSICAL REVIEW B-CONDENSED MATTER
    46. Levy, M; Nagy, A
      Variational density-functional theory for an individual excited state

      PHYSICAL REVIEW LETTERS
    47. Salzner, U; Kiziltepe, T
      Theoretical analysis of substituent effects on building blocks of conducting polymers: 3,4 '-substituted bithiophenes

      JOURNAL OF ORGANIC CHEMISTRY
    48. Salzner, U; Lagowski, JB; Pickup, PG; Poirier, RA
      Theoretical analysis of effects of pi-conjugating substituents on buildingblocks for conducting polymers

      JOURNAL OF ORGANIC CHEMISTRY
    49. Schipper, PRT; Gritsenko, OV; Baerends, EJ
      Benchmark calculations of chemical reactions in density functional theory:Comparison of the accurate Kohn-Sham solution with generalized gradient approximations for the H-2+H and H-2+H-2 reactions

      JOURNAL OF CHEMICAL PHYSICS
    50. Liu, SB; Ayers, PW; Parr, RG
      Alternative definition of exchange-correlation charge in density functional theory

      JOURNAL OF CHEMICAL PHYSICS
    51. Colonna, F; Savin, A
      Correlation energies for some two- and four-electron systems along the adiabatic connection in density functional theory

      JOURNAL OF CHEMICAL PHYSICS
    52. Schreckenbach, G
      The Fe-57 nuclear magnetic resonance shielding in ferrocene revisited. A density-functional study of orbital energies, shielding mechanisms, and the influence of the exchange-correlation functional

      JOURNAL OF CHEMICAL PHYSICS
    53. Chan, GKL
      A fresh look at ensembles: Derivative discontinuities in density functional theory

      JOURNAL OF CHEMICAL PHYSICS
    54. Sahni, V; Slamet, M
      Electron correlations in Kohn-Sham exchange-only theory

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    55. SCHIPPER PRT; GRITSENKO OV; BAERENDS EJ
      ONE-DETERMINANTAL PURE STATE VERSUS ENSEMBLE KOHN-SHAM SOLUTIONS IN THE CASE OF STRONG ELECTRON CORRELATION - CH2 AND C-2

      Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print))
    56. CRUZ FG; LAM KC; BURKE K
      EXCHANGE-CORRELATION ENERGY DENSITY FROM VIRIAL-THEOREM

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    57. TOZER DJ
      EFFECTIVE HOMOGENEITY OF THE EXCHANGE-CORRELATION ENERGY FUNCTIONAL

      Physical review. A
    58. HOCK A; ENGEL E
      PSEUDOPOTENTIALS FROM ORBITAL-DEPENDENT EXCHANGE-CORRELATION FUNCTIONALS

      Physical review. A
    59. ALSHARIF AI; RESTA R; UMRIGAR CJ
      EVIDENCE OF PHYSICAL REALITY IN THE KOHN-SHAM POTENTIAL - THE CASE OFATOMIC NE

      Physical review. A
    60. QIAN ZX; SAHNI V
      PHYSICS OF TRANSFORMATION FROM SCHRODINGER-THEORY TO KOHN-SHAM DENSITY-FUNCTIONAL THEORY - APPLICATION TO AN EXACTLY SOLVABLE MODEL

      Physical review. A
    61. FILIPPETTI A
      ELECTRON-AFFINITY IN DENSITY-FUNCTIONAL THEORY IN THE LOCAL-SPIN-DENSITY APPROXIMATION

      Physical review. A
    62. KRASOVSKA OV; WINKLER B; KRASOVSKII EE; ANTONOV VN; YAVORSKY BY
      THE COLOR OF SULFUR

      Journal of physics. Condensed matter
    63. KONG KJ; IHM JS
      INFLUENCE OF GRADIENT CORRECTIONS ON THE STRUCTURAL AND THE COHESIVE PROPERTIES OF GAAS AND H2O

      Journal of the Korean Physical Society
    64. NAGY A
      DENSITY-FUNCTIONAL - THEORY AND APPLICATION TO ATOMS AND MOLECULES

      Physics reports
    65. RASHKEEV SN; LAMBRECHT WRL; SEGALL B
      EFFICIENT AB-INITIO METHOD FOR THE CALCULATION OF FREQUENCY-DEPENDENT2ND-ORDER OPTICAL-RESPONSE IN SEMICONDUCTORS

      Physical review. B, Condensed matter
    66. UMMELS RTM; BOBBERT PA; VANHAERINGEN W
      FIRST-ORDER CORRECTIONS TO RANDOM-PHASE-APPROXIMATION GW CALCULATIONSIN SILICON AND DIAMOND

      Physical review. B, Condensed matter
    67. ARYASETIAWAN F; GUNNARSSON O
      THE GW METHOD

      Reports on progress in physics
    68. IVANOV S; LOPEZBOADA R; GORLING A; LEVY M
      CLOSED-FORM EXPRESSION RELATING THE 2ND-ORDER COMPONENT OF THE DENSITY-FUNCTIONAL THEORY CORRELATION-ENERGY TO ITS FUNCTIONAL DERIVATIVE

      The Journal of chemical physics
    69. JOUBERT DP; SRIVASTAVA GP
      COUPLING-CONSTANT DEPENDENCE OF THE DENSITY-FUNCTIONAL CORRELATION-ENERGY

      The Journal of chemical physics
    70. TOZER DJ; HANDY NC
      THE DEVELOPMENT OF NEW EXCHANGE-CORRELATION FUNCTIONALS

      The Journal of chemical physics
    71. Tozer, DJ; Handy, NC
      Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities

      JOURNAL OF CHEMICAL PHYSICS
    72. Champagne, B; Perpete, EA; van Gisbergen, SJA; Baerends, EJ; Snijders, JG; Soubra-Ghaoui, C; Robins, KA; Kirtman, B
      Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains

      JOURNAL OF CHEMICAL PHYSICS
    73. SILVESTRELLI PL; PARRINELLO M
      AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF LASER MELTING OF GRAPHITE

      Journal of applied physics
    74. BURKE K; CRUZ FG; LAM KC
      UNAMBIGUOUS EXCHANGE-CORRELATION ENERGY DENSITY FOR HOOKES ATOM

      International journal of quantum chemistry
    75. HOLAS A
      EXACT MODIFIED-HARTREE-FOCK SCHEME THROUGH PERTURBATION EXPANSION OF DENSITY-MATRICES

      International journal of quantum chemistry
    76. WILSON LC; STANISLAV I
      A NEW WIGNER-LIKE CORRELATION-ENERGY FUNCTIONAL FROM COORDINATE SCALING REQUIREMENTS

      International journal of quantum chemistry
    77. AYERS PW; DAY OW; MORRISON RC
      ANALYSIS OF DENSITY FUNCTIONALS AND THEIR DENSITY TAILS IN H-2

      International journal of quantum chemistry
    78. GOH SK; GALLANT RT; STAMANT A
      TOWARD LINEAR SCALING WITH FITTED EXCHANGE-CORRELATION TERMS IN THE LCGTO-DF METHOD VIA A DIVIDE-AND-CONQUER APPROACH

      International journal of quantum chemistry
    79. MOSCARDO F; PEREZJIMENEZ AJ
      CORRELATION POTENTIALS FOR THE HE ATOM AND THE HYDROGEN MOLECULE - A COMPARISON BETWEEN THE CORRELATION FACTOR APPROACH AND DFT CORRELATION-ENERGY FUNCTIONALS

      International journal of quantum chemistry
    80. NAGY A; LEVY M
      TESTS FOR NEW IONIZATION FORMULA IN DENSITY-FUNCTIONAL THEORY

      Chemical physics letters
    81. MANBY FR; KNOWLES PJ
      A PERTURBATION-THEORY USING A LOCAL POTENTIAL FROM HARTREE-FOCK ORBITALS

      Chemical physics letters
    82. MOSCARDO F; SANCHOGARCIA JC
      EXCHANGE AND CORRELATION KOHN-SHAM FUNCTIONALS FOR THE HELIUM ATOM - LOCALITY AND HOMOGENEITY

      Chemical physics letters
    83. JOUBERT DP
      A NUMERICAL STUDY OF THE FUNCTIONAL DERIVATIVE OF THE KINETIC PART OFTHE DENSITY-FUNCTIONAL CORRELATION-ENERGY

      Chemical physics letters
    84. SAVIN A; UMRIGAR CJ; GONZE X
      RELATIONSHIP OF KOHN-SHAM EIGENVALUES TO EXCITATION-ENERGIES

      Chemical physics letters
    85. MOSCARDO F; PEREZJIMENEZ AJ; SANCHOGARCIA JC; SANFABIAN E
      ON THE APPLICATION OF THE KOHN-SHAM THEORY TO THE CALCULATION OF POTENTIAL-ENERGY CURVES

      Chemical physics letters
    86. SCHIPPER PRT; GRITSENKO OV; BAERENDS EJ
      KOHN-SHAM POTENTIALS CORRESPONDING TO SLATER AND GAUSSIAN-BASIS SET DENSITIES

      Theoretical chemistry accounts
    87. FARID B
      SELF-CONSISTENT DENSITY-FUNCTIONAL APPROACH TO THE CORRELATED GROUND-STATES AND AN UNRESTRICTED MANY-BODY PERTURBATION-THEORY

      Philosophical magazine. B. Physics of condensed matter. Statistical mechanics, electronic, optical and magnetic
    88. BAERENDS EJ; GRITSENKO OV
      A QUANTUM-CHEMICAL VIEW OF DENSITY-FUNCTIONAL THEORY

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    89. PARR RG; WANG YA
      KOHN-SHAM METHOD AS A FREE-ENERGY MINIMIZATION AT INFINITE TEMPERATURE

      Physical review. A
    90. SAHNI V
      PHYSICAL INTERPRETATION OF DENSITY-FUNCTIONAL THEORY AND OF ITS REPRESENTATION OF THE HARTREE-FOCK AND HARTREE THEORIES

      Physical review. A
    91. LEE SH; KANG JH; KANG MH
      STRUCTURAL-PROPERTIES OF SEMICONDUCTORS IN THE GENERALIZED GRADIENT APPROXIMATION

      Journal of the Korean Physical Society
    92. SILVESTRELLI PL; ALAVI A; PARRINELLO M; FRENKEL D
      STRUCTURAL, DYNAMICAL, ELECTRONIC, AND BONDING PROPERTIES OF LASER-HEATED SILICON - AN AB-INITIO MOLECULAR-DYNAMICS STUDY

      Physical review. B, Condensed matter
    93. PERDEW JP; LEVY M
      COMMENT ON SIGNIFICANCE OF THE HIGHEST OCCUPIED KOHN-SHAM EIGENVALUE

      Physical review. B, Condensed matter
    94. RASHKEEV SN; LAMBRECHT WRL; SEGALL B
      ELECTRONIC-STRUCTURE, SCHOTTKY-BARRIER, AND OPTICAL-SPECTRA OF THE SIC TIC(111) INTERFACE/

      Physical review. B, Condensed matter
    95. SILVESTRELLI PL; ALAVI A; PARRINELLO M
      ELECTRICAL-CONDUCTIVITY CALCULATION IN AB-INITIO SIMULATIONS OF METALS - APPLICATION TO LIQUID-SODIUM

      Physical review. B, Condensed matter
    96. BYLANDER DM; KLEINMAN L
      GRADIENT-CORRECTED CORRELATION WITH NEARLY EXACT KOHN-SHAM EXCHANGE -CALCULATIONS FOR SI AND GE

      Physical review. B, Condensed matter
    97. WOLF W; BIHLMAYER G; BLUGEL S
      ELECTRONIC-STRUCTURE OF THE NOWOTNY CHIMNEY-LADDER SILICIDE RU2SI3

      Physical review. B, Condensed matter
    98. AHUJA R; AULUCK S; ERIKSSON O; WILLS JM; JOHANSSON B
      ELECTRONIC AND OPTICAL-PROPERTIES OF INP

      Solid state communications
    99. CHAN GKL; TOZER DJ; HANDY NC
      CORRELATION POTENTIALS AND FUNCTIONALS IN HARTREE-FOCK-KOHN-SHAM THEORY

      The Journal of chemical physics
    100. MURA ME; KNOWLES PJ; REYNOLDS CA
      ACCURATE NUMERICAL DETERMINATION OF KOHN-SHAM-POTENTIALS FROM ELECTRONIC DENSITIES .1. 2-ELECTRON SYSTEMS

      The Journal of chemical physics


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Documento generato il 01/11/20 alle ore 03:40:04