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There are 34997 results for: content related to: Quantum monte carlo methods for constrained systems

  1. You have free access to this content
    Invariance of molecular response properties under a coordinate translation

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1364–1392, Paolo Lazzeretti

    Version of Record online : 14 MAR 2014, DOI: 10.1002/qua.24662

  2. Unpaired electrons, spin polarization, and bond orders in radicals from the 2-RDM in orbital spaces: Basic notions and testing calculations

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 696–707, Padeleimon Karafiloglou and Katerina Kyriakidou

    Version of Record online : 10 FEB 2014, DOI: 10.1002/qua.24620

  3. A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 1019–1029, Hristina R. Zhekova, Michael Seth and Tom Ziegler

    Version of Record online : 6 FEB 2014, DOI: 10.1002/qua.24624

  4. Hohenberg–Kohn theorems in the presence of magnetic field

    International Journal of Quantum Chemistry

    Volume 114, Issue 12, 15 June 2014, Pages: 782–795, Andre Laestadius and Michael Benedicks

    Version of Record online : 18 APR 2014, DOI: 10.1002/qua.24668

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    Tensor product methods and entanglement optimization for ab initio quantum chemistry

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1342–1391, Szilárd Szalay, Max Pfeffer, Valentin Murg, Gergely Barcza, Frank Verstraete, Reinhold Schneider and Örs Legeza

    Version of Record online : 25 MAY 2015, DOI: 10.1002/qua.24898

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    Quantum chemistry and its “ages”

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 963–982, Cleanthes A. Nicolaides

    Version of Record online : 24 FEB 2014, DOI: 10.1002/qua.24640

  7. Geometry of the canonical Van Vleck transformation

    International Journal of Quantum Chemistry

    Volume 115, Issue 24, December 15, 2015, Pages: 1691–1708, Flemming Jørgensen

    Version of Record online : 30 SEP 2015, DOI: 10.1002/qua.24992

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    Basics of the spin Hamiltonian formalism

    International Journal of Quantum Chemistry

    Volume 114, Issue 22, November 15, 2014, Pages: 1495–1512, Mohammad Mostafanejad

    Version of Record online : 18 JUN 2014, DOI: 10.1002/qua.24721

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    Computational methods of quantum reaction dynamics

    International Journal of Quantum Chemistry

    Volume 114, Issue 18, September 15, 2014, Pages: 1183–1198, Gunnar Nyman

    Version of Record online : 11 MAR 2014, DOI: 10.1002/qua.24661

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    Analytic energy derivatives in relativistic quantum chemistry

    International Journal of Quantum Chemistry

    Volume 114, Issue 17, September 5, 2014, Pages: 1108–1127, Lan Cheng, Stella Stopkowicz and Jürgen Gauss

    Version of Record online : 24 FEB 2014, DOI: 10.1002/qua.24636

  11. How does the ambiguity of the electronic stress tensor influence its ability to serve as bonding indicator

    International Journal of Quantum Chemistry

    Volume 114, Issue 9, 5 May 2014, Pages: 568–576, Kati Finzel

    Version of Record online : 6 FEB 2014, DOI: 10.1002/qua.24618

  12. Double hybrid density-functional theory using the coulomb-attenuating method

    International Journal of Quantum Chemistry

    Volume 114, Issue 18, September 15, 2014, Pages: 1199–1211, Yann Cornaton and Emmanuel Fromager

    Version of Record online : 17 APR 2014, DOI: 10.1002/qua.24682

  13. Nonstationarity and related measures for time-dependent hartree–fock and multiconfigurational models

    International Journal of Quantum Chemistry

    Volume 113, Issue 23, 5 December 2013, Pages: 2489–2505, Anatoliy V. Luzanov

    Version of Record online : 9 JUN 2013, DOI: 10.1002/qua.24487

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    An overview of continuum models for nonequilibrium solvation: Popular theories and new challenge

    International Journal of Quantum Chemistry

    Volume 115, Issue 11, June 5, 2015, Pages: 700–721, Xiang-Yuan Li

    Version of Record online : 4 APR 2015, DOI: 10.1002/qua.24901

  15. Dynamical properties of S(3P) + HD reaction on 13A″state and their quantum wavepacket calculation

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 748–754, Shoubao Gao, Wei Wei, Bin Zheng, Yuzhi Song and Qingtian Meng

    Version of Record online : 14 MAR 2014, DOI: 10.1002/qua.24666

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    Inverse quantum chemistry: Concepts and strategies for rational compound design

    International Journal of Quantum Chemistry

    Volume 114, Issue 13, 5 July 2014, Pages: 823–837, Thomas Weymuth and Markus Reiher

    Version of Record online : 25 APR 2014, DOI: 10.1002/qua.24687

  17. Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach

    International Journal of Quantum Chemistry

    Volume 114, Issue 14, 15 July 2014, Pages: 952–958, Diego R. Alcoba, Alicia Torre, Luis Lain, Ofelia B. Oña and Josep M. Oliva

    Version of Record online : 29 APR 2014, DOI: 10.1002/qua.24698

  18. Time-dependent molecular fields created by the interaction of an external electromagnetic field with a molecular system

    International Journal of Quantum Chemistry

    Volume 114, Issue 24, December 15, 2014, Pages: 1645–1659, Michael Baer

    Version of Record online : 15 JUL 2014, DOI: 10.1002/qua.24734

  19. Nonadiabatic relaxation dynamics of water anion cluster and its isotope effects by ring-polymer molecular dynamics simulation

    International Journal of Quantum Chemistry

    Volume 114, Issue 10, 15 May 2014, Pages: 636–641, Takehiro Yoshikawa and Toshiyuki Takayanagi

    Version of Record online : 21 FEB 2014, DOI: 10.1002/qua.24642

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    Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 14–49, Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli and Matteo Cococcioni

    Version of Record online : 26 JUL 2013, DOI: 10.1002/qua.24521