Imaginary time correlations and the phaseless auxiliary field quantum Monte Carlo (English)
- New search for: Motta, M.
- New search for: Galli, D. E.
- New search for: Moroni, S.
- New search for: Vitali, E.
- New search for: Motta, M.
- New search for: Galli, D. E.
- New search for: Moroni, S.
- New search for: Vitali, E.
In:
The Journal of Chemical Physics
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140
, 2
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12
;
2014
- Article (Journal) / Electronic Resource
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Title:Imaginary time correlations and the phaseless auxiliary field quantum Monte Carlo
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Contributors:
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Published in:The Journal of Chemical Physics ; 140, 2 ; 12
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Publisher:
- New search for: American Institute of Physics
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Publication date:2014-01-14
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Size:12 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 140, Issue 2
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systemsvan Meer, R. / Gritsenko, O. V. / Baerends, E. J. et al. | 2014
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Numerical approach to unbiased and driven generalized elastic modelNezhadhaghighi, M. Ghasemi / Chechkin, A. / Metzler, R. et al. | 2014
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Investigating the significance of zero-point motion in small molecular clusters of sulphuric acid and waterStinson, Jake L. / Kathmann, Shawn M. / Ford, Ian J. et al. | 2014
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Protonation effect on the electronic properties of 2-pyridone monomer, dimer and its water clusters: A theoretical studySaed, Behnaz / Omidyan, Reza et al. | 2014
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Rigidity of a spherical capsule switches the localization of encapsulated particles between inner and peripheral regions under crowding condition: Simple model on cellular architectureShew, Chwen-Yang / Kondo, Kenta / Yoshikawa, Kenichi et al. | 2014
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Electron transfer in a two-level system within a Cole-Davidson vitreous bathZarea, Mehdi / Ratner, Mark A. / Wasielewski, Michael R. et al. | 2014
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Stochastic, real-space, imaginary-time evaluation of third-order Feynman–Goldstone diagramsWillow, Soohaeng Yoo / Hirata, So et al. | 2014
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Parity violation in nuclear magnetic resonance frequencies of chiral tetrahedral tungsten complexes NWXYZ (X, Y, Z = H, F, Cl, Br or I)Nahrwold, Sophie / Berger, Robert / Schwerdtfeger, Peter et al. | 2014
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Smallest fullerene-like silicon cage stabilized by a V2 unitXu, Hong-Guang / Kong, Xiang-Yu / Deng, Xiao-Jiao / Zhang, Zeng-Guang / Zheng, Wei-Jun et al. | 2014
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The effect of classical and quantum dynamics on vibrational frequency shifts of H2 in clathrate hydratesPlattner, Nuria / Meuwly, Markus et al. | 2014
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Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited statesNakatani, Naoki / Wouters, Sebastian / Van Neck, Dimitri / Chan, Garnet Kin-Lic et al. | 2014
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An improved model electronic Hamiltonian for potential energy surfaces and spin−orbit couplings of low-lying d−d states of [Fe(bpy)3]2+Iuchi, Satoru / Koga, Nobuaki et al. | 2014
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Continuous distributions of charges: Extensions of the one component plasmaHeyes, D. M. / Rickayzen, G. et al. | 2014
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Born energy, acid-base equilibrium, structure and interactions of end-grafted weak polyelectrolyte layersNap, R. J. / Tagliazucchi, M. / Szleifer, I. et al. | 2014
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Entropic force on granular chains self-extracting from one-dimensional confinementJeng, Pei-Ren / Chen, KuanHua / Hwang, Gwo-jen / Cho, Ethan Y. / Lien, Chenhsin / To, Kiwing / Chou, Y. C. et al. | 2014
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Note: Depletion potentials in non-additive asymmetric binary mixtures of hard-spheresEstrada-Alvarez, César D. / López-Sánchez, Erik / Pérez-Ángel, Gabriel / González-Mozuelos, Pedro / Méndez-Alcaraz, José Miguel / Castañeda-Priego, Ramón et al. | 2014
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Time- and frequency-dependent model of time-resolved coherent anti-Stokes Raman scattering (CARS) with a picosecond-duration probe pulseStauffer, Hans U. / Miller, Joseph D. / Slipchenko, Mikhail N. / Meyer, Terrence R. / Prince, Benjamin D. / Roy, Sukesh / Gord, James R. et al. | 2014
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Nitrogen-induced reconstruction and faceting of Re($11\bar 21$)Wang, Hao / Chen, Wenhua / Bartynski, Robert A. / Kaghazchi, Payam / Jacob, Timo et al. | 2014
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Slow dynamics of nanocomposite polymer aerogels as revealed by X-ray photocorrelation spectroscopy (XPCS)Hernández, Rebeca / Nogales, Aurora / Sprung, Michael / Mijangos, Carmen / Ezquerra, Tiberio A. et al. | 2014
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Analysis of and remedies for unphysical ground states of the multireference averaged coupled-pair functionalKrisiloff, David B. / Oyeyemi, Victor B. / Libisch, Florian / Carter, Emily A. et al. | 2014
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Prediction of 1P Rydberg energy levels of beryllium based on calculations with explicitly correlated GaussiansBubin, Sergiy / Adamowicz, Ludwik et al. | 2014
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A relativistic time-dependent density functional study of the excited states of the mercury dimerKullie, Ossama et al. | 2014
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Reduced dimension rovibrational variational calculations of the S1 state of C2H2. I. Methodology and implementationChangala, P. Bryan et al. | 2014
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Reduced dimension rovibrational variational calculations of the S1 state of C2H2. II. The S1 rovibrational manifold and the effects of isomerizationChangala, P. Bryan / Baraban, Joshua H. / Stanton, John F. / Merer, Anthony J. / Field, Robert W. et al. | 2014
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Wave function for harmonically confined electrons in time-dependent electric and magnetostatic fieldsZhu, Hong-Ming / Chen, Jin-Wang / Pan, Xiao-Yin / Sahni, Viraht et al. | 2014
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Reverse Monte Carlo modeling in confined systemsSánchez-Gil, V. / Noya, E. G. / Lomba, E. et al. | 2014
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Effects of ionic liquids on cation dynamics in amorphous polyethylene oxide electrolytesChattoraj, Joyjit / Diddens, Diddo / Heuer, Andreas et al. | 2014
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Perspective: Structural dynamics in condensed matter mapped by femtosecond x-ray diffractionElsaesser, T. / Woerner, M. et al. | 2014
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Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined dataZhu, Xiaolei / Yarkony, David R. et al. | 2014
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Photo-fragmentation spectroscopy of benzylium and 1-phenylethyl cationsFéraud, Géraldine / Dedonder-Lardeux, Claude / Soorkia, Satchin / Jouvet, Christophe et al. | 2014
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The application of the integral equation theory to study the hydrophobic interactionMohorič, Tomaž / Urbic, Tomaz / Hribar-Lee, Barbara et al. | 2014
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Temperature effects on adsorption and diffusion dynamics of CH3CH2(ads) and H3C–C≡C(ads) on Ag(111) surface and their self-coupling reactions: Ab initio molecular dynamics approachLu, Shao-Yu / Lin, Jyh-Shing et al. | 2014
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Kinetic partitioning mechanism of HDV ribozyme foldingChen, Jiawen / Gong, Sha / Wang, Yujie / Zhang, Wenbing et al. | 2014
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A cascade through spin states in the ultrafast haem relaxation of met-myoglobinConsani, Cristina / Auböck, Gerald / Bräm, Olivier / van Mourik, Frank / Chergui, Majed et al. | 2014
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Nuclear quadrupole moment-induced Cotton-Mouton effect in moleculesFu, Li-juan / Vaara, Juha et al. | 2014
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Imaginary time correlations and the phaseless auxiliary field quantum Monte CarloMotta, M. / Galli, D. E. / Moroni, S. / Vitali, E. et al. | 2014
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Electronic structure and reactivity in water splitting of the iron oxide dimers and their hexacarbonyls: A density functional studyUzunova, Ellie L. / Mikosch, Hans et al. | 2014
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The influence of a presence of a heavy atom on the spin-spin coupling constants between two light nuclei in organometallic compounds and halogen derivativesWodyński, Artur / Pecul, Magdalena et al. | 2014
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Turing-Hopf instabilities through a combination of diffusion, advection, and finite size effectsGalhotra, Sainyam / Bhattacharjee, J. K. / Agarwalla, Bijay Kumar et al. | 2014
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A transition state theory for calculating hopping times and diffusion in highly confined fluidsWanasundara, Surajith N. / Spiteri, Raymond J. / Bowles, Richard K. et al. | 2014
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Calculation of the interfacial free energy of a binary hard-sphere fluid at a planar hard wallKern, Jesse L. / Laird, Brian B. et al. | 2014
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A kinetic model for heterogeneous condensation of vapor on an insoluble spherical particleLuo, Xisheng / Fan, Yu / Qin, Fenghua / Gui, Huaqiao / Liu, Jianguo et al. | 2014
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Second order classical perturbation theory for atom surface scattering: Analysis of asymmetry in the angular distributionZhou, Yun / Pollak, Eli / Miret-Artés, Salvador / 周匀 et al. | 2014
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Kinks, loops, and protein folding, with protein A as an exampleKrokhotin, Andrey / Liwo, Adam / Maisuradze, Gia G. / Niemi, Antti J. / Scheraga, Harold A. et al. | 2014
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Dissecting molecular descriptors into atomic contributions in density functional reactivity theoryRong, Chunying / Lu, Tian / Liu, Shubin et al. | 2014
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Product fine-structure resolved photodissociation dynamics: The A band of H2OZhou, Linsen / Xie, Daiqian / Sun, Zhigang / Guo, Hua et al. | 2014
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Molecular dynamics simulations of shock waves in hydroxyl-terminated polybutadiene melts: Mechanical and structural responsesFröhlich, Markus G. / Sewell, Thomas D. / Thompson, Donald L. et al. | 2014
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Multilevel summation for dispersion: A linear-time algorithm for r −6 potentialsTameling, Daniel / Springer, Paul / Bientinesi, Paolo / Ismail, Ahmed E. et al. | 2014
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The permanent electric dipole moment of thorium sulfide, ThSLe, Anh / Heaven, Michael C. / Steimle, Timothy C. et al. | 2014
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Electronic structure changes during the surface-assisted formation of a graphene nanoribbonBronner, Christopher / Utecht, Manuel / Haase, Anton / Saalfrank, Peter / Klamroth, Tillmann / Tegeder, Petra et al. | 2014
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Solid phases of spatially nanoconfined oxygen: A neutron scattering studyKojda, Danny / Wallacher, Dirk / Baudoin, Simon / Hansen, Thomas / Huber, Patrick / Hofmann, Tommy et al. | 2014
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Coherent states formulation of polymer field theoryMan, Xingkun / Delaney, Kris T. / Villet, Michael C. / Orland, Henri / Fredrickson, Glenn H. et al. | 2014
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Positive and negative ion formation in deep-core excited molecules: S 1s excitation in dimethyl sulfoxideCoutinho, L. H. / Gardenghi, D. J. / Schlachter, A. S. / de Souza, G. G. B. / Stolte, W. C. et al. | 2014
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Shape resonance spectra of uracil, 5-fluorouracil, and 5-chlorouracilKossoski, F. / Bettega, M. H. F. / Varella, M. T. do N. et al. | 2014
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Finite-temperature second-order many-body perturbation and Hartree–Fock theories for one-dimensional solids: An application to Peierls and charge-density-wave transitions in conjugated polymersHe, Xiao / Ryu, Shinsei / Hirata, So et al. | 2014
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Shape variation of micelles in polymer thin filmsZhou, Jiajia / Shi, An-Chang et al. | 2014
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Revisit to phase diagram of poly(N-isopropylacrylamide) microgel suspensions by mechanical spectroscopyWang, Huaguang / Wu, Xuebang / Zhu, Zhengang / Liu, C. S. / Zhang, Zexin et al. | 2014
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Study of the B1-B2 transition in colloidal clustersBochicchio, D. / Videcoq, A. / Ferrando, R. et al. | 2014
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A method for analyzing the non-stationary nucleation and overall transition kinetics: A case of waterMokshin, Anatolii V. / Galimzyanov, Bulat N. et al. | 2014
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Anisotropy of singlet exciton diffusion in organic semiconductor crystals from ab initio approachesStehr, V. / Engels, B. / Deibel, C. / Fink, R. F. et al. | 2014
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Thermodynamic stability of nanosized multicomponent bubbles/droplets: The square gradient theory and the capillary approachWilhelmsen, Øivind / Bedeaux, Dick / Kjelstrup, Signe / Reguera, David et al. | 2014
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Generalized Onsager theory for strongly anisometric patchy colloidsWensink, H. H. / Trizac, E. et al. | 2014
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Organization of polymer chains onto long, single-wall carbon nano-tubes: Effect of tube diameter and cooling methodKumar, Sunil / Pattanayek, Sudip K. / Pereira, Gerald G. et al. | 2014
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Publisher's Note: “An exploration of the ozone dimer potential energy surface” [J. Chem. Phys. 140, 244311 (2014)]Azofra, Luis Miguel et al. | 2014