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1. Full Text Improvement of functionals in density functional theory by the inverse Kohn-Sham method and density functional perturbation theory
by Naito, Tomoya and Ohashi, Daisuke and Liang, Haozhao
Journal of physics. B, Atomic, molecular, and optical physics, ISSN 0953-4075, 11/2019, Volume 52, Issue 24, p. 245003
inverse Kohn-Sham method | density functional perturbation theory | density functional theory | noble-gas atoms | Optics | Physical Sciences | Physics, Atomic, Molecular & Chemical | Physics | Science & Technology
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2. Full Text Density-functional perturbation theory for quasi-harmonic calculations
by Baroni, Stefano and Giannozzi, Paolo and Isaev, Eyvaz
Reviews in mineralogy and geochemistry, ISSN 1529-6466, 2010, Volume 71, Issue 1, pp. 39 - 57
hydrides | oxides | Mineralogy | calcite | digital simulation | polymorphism | equations | general | quantum mechanics | orthosilicates | thermal properties | numerical analysis | silicates | kyanite | nesosilicates | sillimanite | alloys | crystals | perovskite | andalusite | quasi-harmonic approximation | aragonite | data processing | carbonates | mathematical methods | lattice | density functional theory | theoretical studies | electron density | surface properties | applications
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3. Full Text Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions
by Jansen, Georg
Wiley interdisciplinary reviews. Computational molecular science, ISSN 1759-0876, 03/2014, Volume 4, Issue 2, pp. 127 - 144
Physical Sciences | Chemistry | Life Sciences & Biomedicine | Chemistry, Multidisciplinary | Science & Technology | Mathematical & Computational Biology | Theory | Perturbation theory | Exchanging | Approximation | Molecular structure | Molecular interactions | Density | Electronic structure | Theories | Computer applications | Mechanics | Density functional theory | Interactions | Computing time | Statistical mechanics | Symmetry
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4. Full Text Infrared and Raman spectroscopy of α‐ZrW2O8: A comprehensive density functional perturbation theory and experimental study
by Weck, Philippe F and Gordon, Margaret E and Greathouse, Jeffery A and Bryan, Charles R and Meserole, Stephen P and Rodriguez, Mark A and Payne, Clay and Kim, Eunja and Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Journal of Raman spectroscopy, ISSN 0377-0486, 08/2018, Volume 49, Issue 8, pp. 1373 - 1384
density functional calculations | infrared | negative thermal expansion | phonon | Raman spectroscopy | Spectroscopy | Technology | Science & Technology | Perturbation theory | Fourier transforms | Computer simulation | Neutrons | Density | Thermal expansion | Zirconium | Neutron scattering | Inelastic scattering | Mathematical analysis | Spectrum analysis | Computer applications | Infrared radiation | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | MATERIALS SCIENCE
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5. Full Text Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer
by Ghosh, Soumen and Sonnenberger, Andrew L and Hoyer, Chad E and Truhlar, Donald G and Gagliardi, Laura
Journal of chemical theory and computation, ISSN 1549-9618, 08/2015, Volume 11, Issue 8, pp. 3643 - 3649
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Fluorocarbons - chemistry | Thermodynamics | Quantum Theory | Ethylenes - chemistry | Models, Chemical | Index Medicus | Exchange | Functionals | Density functional theory | Charge transport | Wave functions | Excitation | Charge transfer | Density
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6. Full Text Hubbard parameters from density-functional perturbation theory
by Timrov, Iurii and Marzari, Nicola and Cococcioni, Matteo
Physical review. B, ISSN 2469-9950, 08/2018, Volume 98, Issue 8, p. 085127
Physical Sciences | Materials Science | Technology | Materials Science, Multidisciplinary | Physics, Condensed Matter | Physics | Science & Technology | Physics, Applied | Perturbation theory | First principles | Numerical control | Parameters | Density | Physics - Strongly Correlated Electrons
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7. Full Text Spin‐component‐scaled double hybrids: An extensive search for the best fifth‐rung functionals blending DFT and perturbation theory
by Kozuch, Sebastian and Martin, Jan M. L
Journal of computational chemistry, ISSN 0192-8651, 10/2013, Volume 34, Issue 27, pp. 2327 - 2344
thermochemical kinetics | dispersion | thermochemistry | density functional theory | double hybrid | Chemistry | Correlation analysis | Spectrum analysis | Physical chemistry | Cost analysis | Quantum physics | Dispersion
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8. Full Text High-throughput density-functional perturbation theory phonons for inorganic materials
by Petretto, Guido and Dwaraknath, Shyam and Miranda, Henrique P. C and Winston, Donald and Giantomassi, Matteo and Van Setten, Michiel J and Gonze, Xavier and Persson, Kristin A and Hautier, Geoffroy and Rignanese, Gian-Marco and Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Scientific data, ISSN 2052-4463, 05/2018, Volume 5, Issue 1, pp. 180065 - 180065
Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology | MATERIALS SCIENCE
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9. Full Text Advanced capabilities for materials modelling with Quantum ESPRESSO
by Giannozzi, P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra, M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and Colonna, N and Carnimeo, I and Dal Corso, A and de Gironcoli, S and Delugas, P and DiStasio, R A and Ferretti, A and Floris, A and Fratesi, G and Fugallo, G and Gebauer, R and Gerstmann, U and Giustino, F and Gorni, T and Jia, J and Kawamura, M and Ko, H-Y and Kokalj, A and Küçükbenli, E and Lazzeri, M and Marsili, M and Marzari, N and Mauri, F and Nguyen, N L and Nguyen, H-V and Otero-de-la-Roza, A and Paulatto, L and Poncé, S and Rocca, D and Sabatini, R and Santra, B and Schlipf, M and Seitsonen, A P and Smogunov, A and Timrov, I and Thonhauser, T and Umari, P and Vast, N and Wu, X and Baroni, S and Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Journal of physics. Condensed matter, ISSN 0953-8984, 10/2017, Volume 29, Issue 46, pp. 465901 - 465901
density-functional theory | density-functional perturbation theory | first-principles simulations | many-body perturbation theory | frst-principles simulations | Physics - Materials Science | Physics | CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
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