Large-scale Calculation of Electronic States
| RIKEN Review No.29 ( June, 2000 )
Large-scale Calculation of Electronic States |
|
| Category | Title | Author | pp.x-x | |
| Introduction | T.Ebisuzaki and T.Iitaka | p.1 |  |
|
| Opening address | M.Suzuki | p.3 | |
|
| R & Tech. Review | Understanding electronic promotion and poisoning with the Harris functional | D.Bird and S.Humphreys | pp.5-7 | |
| R & Tech. Review | Defects and dynamics at oxide surfaces from first principles | N.M.Harrison | p.8 | |
| R & Tech. Review | First-principles study of chemical reactions at metal surfaces | Y.Morikawa, K.Iwata, and K.Terakura | pp.9-11 | |
| R & Tech. Review | First-principles DFT study of ethylene adsorption on Pd(110) | F.Pichierri, T.Iitaka, T.Ebisuzaki, M.Kawai, and D.M.Bird | pp.12-13 | |
| R & Tech. Review | Separation of procedures in numerics | M.Suzuki | pp.14-15 | |
| R & Tech. Review | The forced oscillator method: Its applications to physical systems | T.Nakayama and H.Shima | pp.16-19 | |
| R & Tech. Review | Efficient scheme to calculate Green functions by recursive polynomial expansion | H.Tanaka, W.Kunishima, and M.Itoh | pp.20-24 | |
| R & Tech. Review | Calculating response functions in time domain with non-orthonormal basis sets | T.Iitaka and T.Ebisuzaki | pp.25-28 | |
| R & Tech. Review | Calculation of linear/non-linear optical response functions of large quantum systems by real-time real-space higher-order finite-difference method | Y.Kurokawa, S.Nomura, T.Takemori, and Y.Aoyagi | pp.29-32 | |
| R & Tech. Review | Path-integral simulation of solid hydrogen under high pressure | S.Tsuneyuki, H.Kitamura, T.Ogitsu, and T.Miyake | p.33 | |
| R & Tech. Review | Elastic properties as a pointer to phase transitions | G.Ackland | pp.34-38 | |
| R & Tech. Review | First principle calculations of materials deep inside the earth | T.Yamamoto, T.Iitaka, R.Morishita, and T.Ebisuzaki | pp.39-41 | |
| R & Tech. Review | Large scale DFT calculations with SIESTA | P.Ordejon, D.Sanchez-Portal, A.Garcia, E.Artacho, J.Junquera, and J.M.Soler | pp.42-44 | |
| R & Tech. Review | Wannier states in order-N electronic-structure method | T.Hoshi and T.Fujiwara | pp.45-46 | |
| R & Tech. Review | Time-dependent density functional molecular dynamics simulation | O.Sugino and Y.Miyamoto | pp.47-48 | |
| R & Tech. Review | Embedding methods for large-scale surface calculations | J.Trail and D.Bird | pp.49-51 | |
| R & Tech. Review | The photo-spintronics: A possible way to quantum devices | E.Tamura | p.52 | |
| R & Tech. Review | Numerical simulation of quantum dynamics in dissipative environment: Study of resonant tunneling of nanoscale molecule magnets | S.Miyashita and K.Saito | pp.53-54 | |
| R & Tech. Review | Molecules in intense laser fields: From Coulomb explosion to high order harmonic generation | A.D.Bandrauk, S.Chelkowski, and H.-Z.Lu | pp.55-59 | |
| R & Tech. Review | Development of a dual transformation method and its application to electronic and nuclear dynamics in intense laser fields | H.Kono, I.Kawata, and Y.Fujimura | pp.60-65 | |
| R & Tech. Review | Harmonic generation by atoms interacting with intense ultrashort laser pulses | S.Nguyen Hong, A.Suda, and K.Midorikawa | pp.66-69 | |
| R & Tech. Review | Fast and stable method for simulating quantum electron dynamics | N.Watanabe and M.Tsukada | pp.70-72 | |
| R & Tech. Review | Wave-packet dynamics by optimized polynomials methods | F.Triozon, S.Roche, and D.Mayou | pp.73-76 | |
| R & Tech. Review | Linear scaling computation of excited states | S.Yokojima and G.Chen | pp.77-79 | |
| R & Tech. Review | Decoherence of the field state in the single-mode laser | M.Fujii | pp.80-84 | |
| R & Tech. Review | Ab Initio calculations of the molecular switching mechanism of Ras p21 | N.Futatsugi, M.Hata, T.Hoshino, and M.Tsuda | pp.85-87 | |
| R & Tech. Review | Silver-induced reconstruction of Ge(001) using first-principle calculation | K.Seino and A.Ishii | pp.88-90 | |
| R & Tech. Review | alpha-helix propensities of homo-oligomers in aqueous solution studied by multicanonical simulations | A.Mitsutake and Y.Okamoto | p.91 | |
| R & Tech. Review | Path integral molecular dynamics for Bose-Einstein and Fermi-Dirac statistics | S.Miura and S.Okazaki | pp.92-93 | |
| R & Tech. Review | First-principles molecular dynamics simulations of structural phase transitions in Si | T.Morishita and S.Nose | pp.94-96 | |
| R & Tech. Review | Calculations for a delta function of Hamiltonian by the Suzuki-Trotter decomposition | T.Munehisa and Y.Munehisa | pp.97-99 | |
| R & Tech. Review | Protein hydrolysis mechanism of HIV-1 protease: Investigation by the ab initio MO calculations | N.Okimoto, M.Hata, T.Hoshino, and M.Tsuda | pp.100-102 | |
| R & Tech. Review | Structural and electronic properties of compressed selenium and tellurium under high pressure | H.Ohtani, T.Yamaguchi, and F.Yonezawa | pp.103-105 | |
| R & Tech. Review | Applications of O(N) methods to linear response coeffecients | S.Roche and D.Mayou | pp.106-108 | |
| RIKEN Chronicles | Report on RIKEN Symposia | p.109 | |
|
