122 results on '"Ruzsinszky, Adrienn"'
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2. Final Report on Energy Frontier Research Centers: Center for the Computational Design of Functional Layered Materials (CCDM) August 1, 2014 - July 31, 2018; Center for Complex Materials from First Principles (CCM) August 1, 2018 - July 31, 2021
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3. Vertical Ionization Energies, Generalized Kohn-Sham Orbital Energies, and the Curious Case of the Copper Oxide Anions
4. Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange–correlation kernels
5. Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS2) nanoribbons: Density functional vs. many body theory
6. Bending effects and optical properties of WSe2 nanoribbons of topological phase
7. Spin-crossover complexes: Self-interaction correction vs density correction
8. Spin-polarization anisotropy controlled by bending in tungsten diselenide nanoribbons and tunable excitonic states
9. Density Functional Theory Study of Controllable Optical Absorptions and Magneto-Optical Properties of Magnetic CrI3 Nanoribbons: Implications for Compact 2D Magnetic Devices
10. DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
11. DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
12. Tunable band gaps and optical absorption properties of bent MoS2 nanoribbons
13. Bending as a control knob for the electronic and optical properties of phosphorene nanoribbons
14. First-principles wave-vector- and frequency-dependent exchange-correlation kernel for jellium at all densities
15. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
16. Paradox of Self-Interaction Correction
17. Progress towards understanding ultranonlocality through the wave-vector and frequency dependence of approximate exchange-correlation kernels
18. Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method
19. Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations
20. Describing adsorption of benzene, thiophene, and xenon on coinage metals by using the Zaremba–Kohn theory-based model
21. Self-Interaction-Corrected Random Phase Approximation
22. Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction
23. 1. Density Functional Theory of Electronic Structure: A Short Course for Mineralogists and Geophysicists
24. Energy Densities of Exchange and Correlation in the Slowly Varying Region of the Airy Gas
25. Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories
26. Formation energy puzzle in intermetallic alloys: Random phase approximation fails to predict accurate formation energies
27. The Fermi–Löwdin self-interaction correction for ionization energies of organic molecules
28. Auxetic two-dimensional transition metal selenides and halides
29. Examining the order-of-limits problem and lattice constant performance of the Tao–Mo functional
30. Constraint-based wave vector and frequency dependent exchange-correlation kernel of the uniform electron gas
31. Understanding plasmon dispersion in nearly free electron metals: Relevance of exact constraints for exchange-correlation kernels within time-dependent density functional theory
32. Erratum: Simple self-interaction correction to random-phase-approximation-like correlation energies [Phys. Rev. A 100, 022515 (2019)]
33. Molecule-surface interaction from van der Waals-corrected semilocal density functionals: The example of thiophene on transition-metal surfaces
34. Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies
35. Chemisorption Can Reverse Defect–Defect Interaction on Heterogeneous Catalyst Surfaces
36. Reducing the Many-Electron Self-Interaction Error in the Second-Order Screened Exchange Method
37. Key role of antibonding electron transfer in bonding on solid surfaces
38. Simple self-interaction correction to random-phase-approximation-like correlation energies
39. Treating different bonding situations: Revisiting Au-Cu alloys using the random phase approximation
40. First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides
41. van der Waals Correction to the Physisorption of Graphene on Metal Surfaces
42. Stretched or noded orbital densities and self-interaction correction in density functional theory
43. From semilocal density functionals to random phase approximation renormalized perturbation theory: A methodological assessment of structural phase transitions
44. Density-functional energy gaps of solids demystified
45. Adiabatic Connection without Coupling Constant Integration
46. Rocksalt or cesium chloride: Investigating the relative stability of the cesium halide structures with random phase approximation based methods
47. Publisher's Note: Convergence behavior of the random phase approximation renormalized correlation energy [Phys. Rev. B 95 , 195158 (2017)]
48. Convergence behavior of the random phase approximation renormalized correlation energy
49. Negative Poisson’s ratio in 1T-type crystalline two-dimensional transition metal dichalcogenides
50. Understanding band gaps of solids in generalized Kohn–Sham theory
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