Humboldt-Universität zu Berlin - Faculty of Mathematics and Natural Sciences - Theoretical Chemistry

Publications

2020
2019
2018
2017
2016
2015
2014
2013
2012
2011
2010
2009
2008
2007
2006
2005
2004
2003
2002
2001
1999
2020

 

  1. A. Lewandowski, S. Tosoni, L. Gura, Z. Yang, A. Fuhrich, M. Prieto, T. Schmidt, D. Usvyat, W.-D. Schneider, M. Heyde, G. Pacchioni, H.-J. Freund
    Growth and Atomic‐Scale Characterization of Ultrathin Silica and Germania Films: The Crucial Role of the Metal Support
    Chemistry–A European Journal (2020)
  2. J.Chen, N.A. Bogdanov, D. Usvyat, W. Fang, A. Michaelides, A. Alavi
    The color center singlet state of oxygen vacancies in TiO2
    J. Chem. Phys. 153 (20), 204704 (2020)
  3. H.-H. Lin, L. Maschio, D. Kats, D. Usvyat, T. Heine
    Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree–Fock Wave Function
    J. Chem. Theory Comput. 16 (11), 7100-7108 (2020)
2019

 

  1. J. Fischer, F. Schlaghaufer, E.-M. Lottner, A. Slenczka, L. Christiansen, H. Stapelfeldt, M. Karra, B. Friedrich, T. Mullan, M. Schütz, D. Usvyat
    Heterogeneous Clusters of Phthalocyanine and Water Prepared and Probed in Superfluid Helium Nanodroplets
    J. Phys. Chem. A, 123 (46), 10057-10064 (2019)
  2. M. S. Kuklin, L. Maschio, D. Usvyat, F. Kraus, A. J. Karttunen
    Evolutionary Algorithm‐Based Crystal Structure Prediction for Copper(I) Fluoride
    Chemistry–A European Journal (2019).
  3. S. Heiden, D. Usvyat, P. Saalfrank
    Theoretical Surface Science Beyond Gradient-Corrected Density Functional Theory: Water at α-Al2O3(0001) as a Case Study
    J. Phys. Chem. C, 132 (11), 6675-6684 (2019).
2018

 

  1. M. Alessio, D. Usvyat, J. Sauer
    Chemically Accurate Adsorption Energies: CO and H2O on the MgO(001) Surface
    J. Chem. Theory Comput., 15 (2), 1329-1344 (2019).
  2. T. Merz, G. Bierhance, E.-C. Flach, D. Kats, D. Usvyat, M. Schütz
    Description of excited states in photochemistry with theoretical methods
    Physical Sciences Reviews, 3 (11), 20170178 (2018).
  3. D. Usvyat, L. Maschio, M. Schütz
    Periodic and fragment models based on the local correlation approach
    WIREs Comput Mol Sci., 8, e1357 (2018).
  4. D. Kats, D. Usvyat, F. R. Manby
    Particle–hole symmetry in many-body theories of electron correlation
    Molecular Physics, 116 (11), 1496-1503 (2018).
  5. D. Kuhness, H. J. Yang, H. W. Klemm, M. Prieto, G. Peschel, A. Fuhrich, D. Menzel, T. Schmidt, X. Yu, S. Shaikhutdinov, A. Lewandowski, M. Heyde, A. Kelemen, R. Włodarczyk, D. Usvyat, M. Schütz, J. Sauer, H.-J. Freund
    A Two-Dimensional ‘Zigzag’ Silica Polymorph on a Metal Support
    J. Am. Chem. Soc., 140, 19, 6164-6168 (2018).
  6. G. Sansone, A. J. Karttunen, D. Usvyat, M. Schütz, J. G. Brandenburg, L. Maschio
    On the exfoliation and anisotropic thermal expansion of black phosphorus
    Chemical communications, 54 (70), 9793-9796 (2018).
2017

 

  1. D. Usvyat, L. Maschio, M. Schütz
    Periodic Local Møller-Plesset Perturbation Theory of Second Order for Solids
    Handbook of Solid State Chemistry, 5 , 59 (2017).
  2. T. Tsatsoulis, F. Hummel, D. Usvyat, M. Schütz, G.H. Booth, S.S. Simon, M.J. Gillan, D. Alfe, A. Michaelides, A. Grüneis
    A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
    J. Chem. Phys., 146, 204108 (2017).
  3. M. Schütz, L. Maschio, A.J. Karttunen, D. Usvyat
    Dispersion interactions in silicon allotropese
    Phys. Chem. Chem. Phys., 19, 7699-7707 (2017).
  4. M. Schütz, L. Maschio, A.J. Karttunen, D. Usvyat
    Exfoliation Energy of Black Phosphorus Revisited: A Coupled Cluster Benchmark
    J. Phys. Chem. Lett., 8, 1290 (2017).
2016

 

  1. O. Masur, M. Schütz, L. Maschio, D. Usvyat
    Fragment-based direct-local-ring-coupled-cluster doubles treatment embedded in the periodic Hartree-Fock solution
    J. Chem. Theory Comp., 12, 5145 (2016).
  2. G. Wälz, D. Usvyat, T. Korona, M. Schütz
    A hierarchy of local Coupled Cluster Singles and Doubles response methods for Ionization Potential
    J. Chem. Phys., 144, 084117 (2016).
  3. G. Sansone, L. Maschio, D. Usvyat, M. Schütz, A. J. Karttunen
    Towards an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: a Peiodic Quantum Chemical Approach
    J. Phys. Chem. Lett., 7, 131 (2016).
2015

 

  1. D. Usvyat
    High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane
    J. Chem. Phys., 143, 104704 (2015).
  2. M. Schwilk, D. Usvyat, H.-J. Werner
    Communication: Improved pair approximation in local coupled-cluster methods
    J. Chem. Phys., 142, 121102 (2015).
  3. G. Sansone, B. Civalleri, D. Usvyat, J. Toulouse, K. Sharkas, L. Maschio
    Range-separeted double-hybrid density-funtional theory applied to periodic systems
    J. Chem. Phys., 143, 102811 (2015).
  4. D. Usvyat, L. Maschio, M. Schütz
    Periodic local MP2 method employing orbital specific virtuals
    J. Phys. Chem., 143, 102805 (2015).
2014

 

  1. J. Yang, W. Hu, D. Usvyat, D. Matthews, M. Schütz, G. K.-L. Chan
    Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
    Science, 345, 640 (2014).
  2. R. Martinez-Casado, D. Usvyat, G. Mallia, L. Maschio, S. Casassa, J. Ellis, M. Schütz, N.M. Harrison
    Diffraction of helium on MgO(100) surface calculated from first-principles
    Phys. Chem. Chem. Phys., 16, 21106 (2014).
  3. M. Schütz, O. Masur, D. Usvyat
    Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation
    J. Chem. Phys., 140, 244107 (2014).
  4. D. Usvyat
    Local post-Hartree-Fock methods for periodic systems
    University of Regensburg, Habilitationsschrift (2014).
  5. R. Martinez-Casado, D. Usvyat, L. Maschio, G. Mallia, S. Casassa, J. Ellis, M. Schütz, N.M. Harrison
    Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)
    Phys. Rev. B, 89, 205138 (2014).
2013

 

  1. D. Usvyat
    Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method
    J. Chem. Phys., 139, 194101 (2013).
  2. C. Müller, D. Usvyat
    Incrementally-corrected periodic local-MP2 calculations: I. The cohesive energy of molecular crystals
    J. Chem. Theory Comput., 9, 5590 (2013).
  3. O. Masur, D. Usvyat, M. Schütz
    Efficient and accurate treatment of weak pairs in local CCSD(T) calculations
    J. Chem. Phys., 139, 164116 (2013).
  4. M. Hinreiner, D.A. Ryndyk, D. Usvyat, T. Merz, M. Schütz, K. Richter
    Influencing the conductance in biphenyl-like molecular junctions with THz radiation
    Phys. Stat. Sol. (b), 250, 2408 (2013).
2012

 

  1. M. Lorenz, L. Maschio, M. Schütz, D. Usvyat
    Local ab initio methods for calculation optical band gaps in periodic systems: II. Periodic density fitted local configuration interaction singles method for solids
    J. Chem. Phys., 137, 204119 (2012).
  2. G. Wälz, D. Kats, D. Usvyat, T. Korona, M. Schütz
    Application of Hermitian time-dependet coupled-cluster linear response Ansätze of second-order in application to excitation energies and frequency-dependent dipole polarizabilities
    Phys. Rev. A, 86, 052519 (2012).
  3. D. Usvyat, C. Yin, G. Wälz, C. Mühle, M. Schütz, M. Jansen
    Phase trensition in GeF2 driven by change of type of intermolecular interaction
    Phys. Rev. B, 86, 054102 (2012).
  4. D. Usvyat, K. Sadeghian, L. Maschio, M. Schütz
    Geometrical frustration of an argon monolayer adsorbed on the MgO(100) surface: An accurate periodic ab initio study
    Phys. Rev. B, 86, 045412 (2012).
  5. C. Pisani, M. Schütz, S. Casassa, D. Usvyat, L. Maschio, M. Lorenz, A. Erba
    Cryscor: a program for the post-Ahrtree-Fock treatment of periodic systems
    Phys. Chem. Chem. Phys., 14, 7615 (2012).
2011

 

  1. R. Martinez-Casado, G. Mallia, D. Usvyat, L. Maschio, S. Casassa, M. Schütz, N. M. Harrison
    He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential
    Phys. Chem. Chem. Phys., 13, 14750 (2011).
  2. C. Müller, D. Usvyat, H. Stoll
    Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal
    Phys. Rev. B, 83, 245136 (2011).
  3. D. Kats, D. Usvyat, M. Schütz
    Second-order variational coupled-cluster linear-response method: A Hermitian time-dependent theory
    Phys. Rev. A, 83, 062503 (2011).
  4. D. Usvyat, B. Civallerin, L. Maschio, R. Dovesi, C. Pisani, M. Schütz
    Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH
    J. Chem. Phys., 134, 214105 (2011).
  5. E. Voloshina, D. Usvyat, M. Schütz, Y. Dedkov, B. Paulus
    On the physisorption of water on graphene: a CCSD(T) study
    Phys. Chem. Chem. Phys., 13, 12041 (2011).
  6. M. Lorenz, D. Usvyat, M. Schütz
    Local ab initio methods for calculating optical band gaps in periodic systems: I. Periodic density fitted local Configuration Interaction Singles method for polymers
    J. Chem. Phys., 134, 094101 (2011).
  7. M. Halo, S. Casassas, L. Maschio, C. Pisani, R. Dovesi, D. Ehinon, I Baraille, M. Rérat, D. Usvyat
    Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN
    Phys. Chem. Chem. Phys., 13, 4434 (2011).
  8. M. Halo, C. Pisani, L. Maschio, S. Casassa, M. Schütz, D. Usvyat
    Electron correlation decides the stability of cubic versus hexagonal boron nitride
    Phys. Rev. B, 83, 035117 (2011).
  9. R. Martinez-Casado, G. Mallia, D. Usvyat, L. Maschio, S. Casassa, M. Schütz, N. Harrison
    Periodic Quantum Mechanical Simulation of the He-MgO(100) Interaction Potential
    J. Chem. Phys., 134, 014706 (2011).
2010

 

  1. M. Schütz, D. Usvyat, M. Lorenz, C. Pisani, L. Maschio, S. Casassa, M. Halo
    Accurate Condensed-Phase Quantum Chemistry
    Accurate Condensed-Phase Quantum Chemistry, Series Computation Chemistry, 27 (2010).
  2. L. Maschio, D. Usvyat, B. Civalleri
    Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method
    CrystEngComm., 12, 2429 (2010).
  3. D. Usvyat, L. Maschio, C. Pisani, M. Schütz
    Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code
    Z. Phys. Chem. -special issue SPP1145, 224, 441 (2010).
  4. A. Erba, C. Pisani, S. Casassa, L. Maschio, M. Schütz, D. Usvyat
    MP2 versus density-functional theory study of the Compton profiles of crystalline urea
    Phys. Rev. B, 81, 165108 (2010).
  5. L. Maschio, D. Usvyat, M. Schütz, B. Civalleri
    Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets
    J. Chem. Phys., 132, 134706 (2010).
2009

 

  1. D. Kats, D. Usvyat, S. Loibl, T. Merz, M. Schütz
    Comment on “Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller–Plesset perturbation theories” [J. Chem. Phys. 129, 044112 (2008)]
    J. Chem. Phys., 130, 127101 (2009).
2008

 

  1. L. Maschio, D. Usvyat
    Fitting of local densities in periodic systems
    Phys. Rev. B, 78, 073102 (2008).
  2. D. Kats, D. Usvyat, M. Schütz
    On the use of the Laplace transform in local correlation methods
    Phys. Chem. Chem. Phys., 10, 3430 (2008).
  3. C. Pisani, L. Maschio, S. Casassa, M. Halo, M. Schütz, D. Usvyat
    Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications
    J. Comput. Chem., 29, 2113 (2008).
  4. D. Usvyat, M. Schütz
    Orbital-unrelaxed Lagrangian density matrices for periodic systems at the local MP2 level
    J. Phys.: Conf. Ser., Honorary issue Pisani, 117, 012027 (2008).
2007

 

  1. D. Usvyat, L. Maschio, F.R. Manby, S. Casassa, M. Schütz, C. Pisani
    Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal
    Phys. Rev. B, 76, 075102 (2007).
  2. L. Maschio, D. Usvyat, F.R. Manby, S. Casassa, C. Pisani, M. Schütz
    Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms
    Phys. Rev. B, 76, 075101 (2007).
2006

 

  1. A.V. Baryshev, V.A. Kosobukin, K.B. Samusev, D.E. Usvyat, M.F. Limonov
    Light diffraction from opal-based photonic crystals with growth-induced disorder: Experiment and theory
    Phys. Rev. B, 73, 205118 (2006).
2005

 

  1. D. Usvyat, M. Schütz
    Nonorthogonal ultralocalized functions and fitted Wannier functions for local electron correlation methods for solids
    Theor. Chem. Acc., 114, 276 (2013).
  2. R. A. Evarestov, V.P. Smirnov, D. E. Usvyat
    Wannier-type atomic orbitals for periodic systems
    Theor. Chem. Acc., 114, 19 (2005).
  3. R. A. Evarestov, V.P. Smirnov, I.I. Tupitsyn, D. E. Usvyat
    Local characteristics of the electronic structure of MgO: LCAO and plane-wave calculations
    Int. J. Quantum Chem., 104, 110 (2005).
  4. R. A. Evarestov, V.P. Smirnov, D. E. Usvyat
    Wannier functions and chemical bonding in a slab model: MgO (001) and TiO2 (110) surfaces
    Int. J. Quantum Chem., 104, 102 (2005).
2004

 

  1. A.V. Baryshev, A.A. Kaplyanskii, V. A. Kosobukin, M.F. Limonov, K.B. Samusev, D.E. Usvyat
    Photonic bandgap structure: From spectroscopy towards visualization
    Phys. Rev. B, 70, 113104 (2004).
  2. R.A. Evarestov, V.P. Smirnov, I.I. Tupitsyn, D.E. Usvyat
    Use of Wannier-type atomic orbitals in LCAO and plane wave calculations: Chemical bonding in MgO crystal
    Phys. Stat. Sol. (b), 241, R35 (2004).
  3. D.E. Usvyat, R.A. Evarestov, V.P. Smirnov
    Wannier Functions and Chemical Bonding in Crystals with the Perovskite-like Structure: SrTiO3, BaTiO3, PbTiO3 and LaMnO3
    Int. J. Quantum Chem., 100, 352 (2004).
2003

 

  1. R.A. Evarestov, D.E. Usvyat, V.P. Smirnov
    Full Inclusion of Symmetry in Constructing Wannier Functions: Chemical Bonding in MgO and TiO2 Crystals
    Phys. Solid State, 45, 2072 (2003).
  2. A.V. Baryshev, A.A. Kaplyanskii, V.A. Kosobukin, M.F. Limonov, K.B. Samusev, D.E. Usvyat
    Three-dimensional Bragg diffraction in growth-disordered opals
    Proc. SPIE Int. Soc. Opt. Eng., 5023, 109(2003).
  3. R.A. Evarestov, V.P. Smirnov, D.E. Usvyat
    Chemical bonding in crystalline silver halides: Wannier-type atomatic functions approach
    Int. J. Quantum Chem., 96, 95 (2003).
  4. R.A. Evarestov, V.P. Smirnov, D.E. Usvyat
    Local properties of the electronic structure of cubic SrTiO3, BaTiO3 and PbTiO3 crystals, analysed using Wannier-type atomic functions
    Solid State Commun., 127, 423 (2003).
  5. A.V. Baryshev, A.A. Kaplyanskii, V.A. Kosobukin, M.F. Limonov, K.B. Samusev, D.E. Usvyat
    Bragg Diffraction of Light in Synthetic Opals
    Phys. Solid State, 45, 459 (2003).
  6. A.V. Baryshev, A.A. Kaplyanskii, V.A. Kosobukin, M.F. Limonov, K.B. Samusev, D.E. Usvyat
    Bragg Diffraction of Light in High-quality Synthetic Opals
    Physica E, 17, 426 (2003).
2002

 

  1. A.V. Baryshev, A.V. Ankudnov, A.A. Kaplyanskii, V.A. Kosobukin, M.F. Limonov, K.B. Samusev, D.E. Usvyat
    Optical Characterization of Synthetic Opals
    Phys. Solid State, 44, 1648 (2002).
  2. V.P. Smirnov, R. A. Evarestov, D. E. Usvyat
    Wannier-Type Atomic Functions and Chemical Bonding in Crystals
    Int. J. Quantum Chem., 88, 642 (2002).
  3. V. Zelezny, J. Petzelt, E. Cockayne, M.F. Limonov, D.E. Usvyat, V.V. Lemanov, A.A. Volkov
    Temperature dependence of infrared-active phonons in CaTiO3: A combined spectroscopic and first-principles study
    Phys. Rev. B, 66, 224303 (2002).
  4. V. Zelezny, M.F. Limonov, D. Usvyat, V.V. Lemanov, J. Petzelt, A.A. Volkov
    Soft-mode behavior of incipient ferroelectric perovskite CaTiO3
    Ferroelectrics, 272, 113 (2002).
2001

 

  1. V.P. Smirnov, D.E. Usvyat
    Variational method for the generation of localized Wannier functions on the basis of Bloch functions
    Phys. Rev. B, 64, 245108 (2001).
1999

 

  1. R. Eglitis, W. Jia, S. Kapphan, H. Liu, D. Usvyat, V.S. Vikhnin
    Critical effects in optical response due to charge transfer vibronic exitons and their structure in perovskite-like systems
    J. Luminescence, 83, 109 (1999).
  2. V.P. Smirnov, D.E. Usvyat
    Change of the Wannier-function symmetry point by choice of Bloch-function phase factors
    Phys. Rev. B, 59, 9695 (1999).