A5046125170- Advanced Chemical Physics Studies
- Magnetic and transport properties of perovskites and related materials
- Physics of Superconductivity and Magnetism
- Semiconductor materials and devices
- Inorganic Fluorides and Related Compounds
- Multiferroics and related materials
- Machine Learning in Materials Science
- Advanced Condensed Matter Physics
- Magnetic properties of thin films
- Solid-state spectroscopy and crystallography
- Advanced NMR Techniques and Applications
- Rare-earth and actinide compounds
- Electronic and Structural Properties of Oxides
- Iron-based superconductors research
- Ga2O3 and related materials
- Spectroscopy and Quantum Chemical Studies
- Quantum and electron transport phenomena
- ZnO doping and properties
- Surface and Thin Film Phenomena
- Inorganic Chemistry and Materials
- Catalytic Processes in Materials Science
- X-ray Diffraction in Crystallography
- Parallel Computing and Optimization Techniques
- Silicon Nanostructures and Photoluminescence
- Luminescence Properties of Advanced Materials
VASP Software (Austria)
2021-2024
University of Vienna
2014-2023
University of California, Santa Barbara
2016
Center for Physical Sciences and Technology
2016
KTH Royal Institute of Technology
2016
Rutgers, The State University of New Jersey
2016
Delft University of Technology
1995-2001
Hybrid Fock exchange/density functional theory functionals have shown to be very successful in describing a wide range of molecular properties. For periodic systems, however, the long-range nature exchange interaction and resultant large computational requirements present major drawback. This is especially true for metallic which require dense Brillouin zone sampling. Recently, new hybrid [HSE03, J. Heyd, G. E. Scuseria, M. Ernzerhof, Chem. Phys. 118, 8207 (2003)] that addresses this problem...
A comparison of DFT methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know the best use a specific calculation. Lejaeghere et al. compared calculated values equation states 71 elemental crystals from 15 different widely codes employing 40 potentials (see Perspective by Skylaris). Although there were variations in values, most recent and converged toward single value, with...
Present local and semilocal functionals show significant errors, for instance, in the energetics of small molecules description band gaps. One possible solution to these problems is introduction exact exchange hybrid functionals. A plane-wave-based algorithm was implemented VASP (Vienna ab-initio simulation package) allow calculation exchange. To systematically assess precision present implementation, calculations 55 G2-1 quantum chemical test set were performed applying PBE PBE0 Excellent...
Self-consistent $GW$ calculations, maintaining only the quasiparticle part of Green's function $G$, are reported for a wide class materials, including small gap semiconductors and large insulators. We show that inclusion attractive electron-hole interaction via an effective nonlocal exchange correlation kernel is required to obtain accurate band gaps in framework self-consistent calculations. If these accounted vertex corrections $W$, found be within few percent experimental values.
We present an overview of the description structural, thermochemical, and electronic properties extended systems using several well known hybrid Hartree–Fock/density-functional-theory functionals (PBE0, HSE03, B3LYP). In addition we address a few aspects evaluation Hartree–Fock exchange interactions in reciprocal space, relevant to all methods that employ plane wave basis set periodic boundary conditions.
The B3LYP hybrid functional has shown to successfully predict a wide range of molecular properties. For periodic systems, however, the failure attain exact homogeneous electron gas limit as well semiempirical construction turns out be major drawback functional. We rigorously assess for solids through calculations lattice parameters, bulk moduli, and thermochemical properties (atomization energies reaction energies). theoretical constants overestimate experimental ones by approximately 1%,...
We have calculated static and dynamic response properties for several semiconducting insulating solids using hybrid functionals, which admix a small fraction of nonlocal Fock exchange to an otherwise semilocal density functional. The are clearly improved compared conventional functionals; in particular the oscillator strength at low energy excitations is well described.
We present density functional theory (DFT) calculations for MnO, ${\mathrm{Mn}}_{3}{\mathrm{O}}_{4}$, $\ensuremath{\alpha}\text{\ensuremath{-}}{\mathrm{Mn}}_{2}{\mathrm{O}}_{3}$, and $\ensuremath{\beta}\text{\ensuremath{-}}\mathrm{Mn}{\mathrm{O}}_{2}$, using different gradient corrected functionals, such as Perdew-Burke-Ernzerhof (PBE), $\mathrm{PBE}+\mathrm{U}$, the two hybrid Hartree-Fock methods PBE0 Heyd-Scuseria-Ernzerhof (HSE). investigate structural, electronic, magnetic,...
The band structures and effective masses of III-V semiconductors (InP, InAs, InSb, GaAs, GaSb) are calculated using the $GW$ method, Heyd, Scuseria, Ernzerhof hybrid functional, modified Becke-Johnson combined with local-density approximation (MBJLDA)---a local potential optimized for description fundamental gaps [F. Tran P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)]. We find that MBJLDA yields an excellent at high-symmetry points, on par functional $GW$. However, generally overestimated by...
Forget me not: In a new multiferroic metal–organic framework (see structure, Cu green, O red, C black, N blue, H gray; arrows show spin configuration), Jahn–Teller and antiferro-distortions induce switchable ferroelectric polarization, which is coupled to weak ferromagnetic component. This true magnetoelectric should be very attractive for advanced memory devices.
We show that the inclusion of second-order screened exchange to random phase approximation allows for an accurate description electronic correlation in atoms and solids clearly surpassing approximation, but not yet approaching chemical accuracy. From a fundamental point view, method is self-correlation free one-electron systems. practical approach yields energies atoms, as well jellium electron gas within few kcal/mol exact values, atomization typically 2-3 experiment, excellent lattice...
The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized-gradient-approximation (MGGA) and its revised version, the revTPSS, are implemented self-consistently within framework of projector-augmented-wave (PAW) method, using a plane wave basis set. Both TPSS revTPSS yield accurate atomization energies for molecules in AE6 set, better than those standard Perdew-Burke-Ernzerhof (PBE) generalized-gradient-approximation. For lattice constants bulk moduli 20 diverse solids, performs much PBE, on...
We present an implementation of the canonical formulation second-order Møller-Plesset (MP2) perturbation theory within projector-augmented-wave method under periodic boundary conditions using a plane wave basis set. To demonstrate accuracy our approach we show that result for atomization energy LiH molecule at Hartree-Fock+MP2 level is in excellent agreement with well converged Gaussian-type-orbital calculations. establish feasibility employing MP2 its form to systems are three dimensions...
Results for the lattice constants, atomization energies, and band gaps of typical semiconductors insulators are presented Hartree–Fock second-order Møller–Plesset perturbation theory (MP2). We find that MP2 tends to undercorrelate weakly polarizable systems overcorrelates strongly systems. As a result, constants overestimated large gap underestimated small The volume dependence correlation energy on static dielectric screening properties discussed in detail. Moreover, relationship between...
We demonstrate that natural orbitals allow for reducing the computational cost of wave function based correlated calculations, especially atoms and molecules in a large box, when plane basis set under periodic boundary conditions is used. The employed are evaluated on level second-order Møller–Plesset perturbation theory (MP2), which requires effort scales as O(N5), where N measure system size. Moreover, we find simple approximation scaling to O(N4) yields similar reduction number virtual...
Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for e_g states of prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels approximation exchange-correlation kernel. These include conventional density functional theory (DFT) with and without additional on-site Hubbard U term, hybrid-DFT, partially self-consistent GW. By suitably mapping MLWFs onto an effective tight-binding (TB) Hamiltonian computed a...
We present lattice constants and cohesive energies of alkali, alkaline earth, transition metals using the correlation energy evaluated within adiabatic-connection fluctuation-dissipation (ACFD) framework in random phase approximation (RPA) compare our findings to results obtained with meta-GGA functional revTPSS gradient corrected PBE (Perdew-Burke-Ernzerhof) PBEsol (PBE reparametrized for solids), as well a van der Waals (vdW) optB88-vdW. Generally, RPA reduces mean absolute error by about...
It is by now well established that in antiferromagnetic \ensuremath{\gamma}-Fe, stabilized the form of precipitates a Cu matrix or epitaxial growth on an appropriate substrate, magnetic and/or crystalline symmetries are broken. Little known, however, physical effects driving symmetry reduction, and interplay breaking. We have used recently developed unconstrained vector-field description noncollinear magnetism, implemented ab initio spin-density-functional code, to search for structure...
We extend the full-potential projector-augmented-wave method beyond frozen core approximation, i.e., include self-consistent optimization of charge density, in such a manner that valence wave functions remain orthogonal to core. The consists an on-the-fly repseudization all-electron problem, solving for density within spherical approximation. key ideas our procedure are keep projector fixed throughout electronic minimization and derive new pseudopartial waves from these original functions,...
By performing accurate ab initio density functional theory (DFT) calculations, we study the role of 4f electrons in stabilizing magnetic-field-induced ferroelectric state DyFeO3. We confirm that polarization is driven by an exchange-strictive mechanism, working between adjacent spin-polarized Fe and Dy layers, as suggested Y Tokunaga (2008 Phys. Rev. Lett. 101 097205). A careful electronic structure analysis suggests coupling spin sublattices mediated Dy–d O–2p hybridization. Our results are...
We present a comprehensive investigation of the structural, electronic, and magnetic properties PdN RhN clusters with up to N = 13 atoms, based on ab initio density functional calculations. The novel aspects our are following. (i) structural optimization cluster by symmetry-unconstrained static total-energy minimization has been supplemented for larger (N≥7) search ground state structure dynamical simulated annealing. led discovery highly unexpected configurations. (ii) spin-polarized...
By investigations of phase relations in the alloy system Ba-Pt-Si at $900\text{ }\ifmmode^\circ\else\textdegree\fi{}\text{C}$ we observe formation compound ${\text{BaPtSi}}_{3}$, which crystallizes noncentrosymmetric ${\text{BaNiSn}}_{3}$ structure type. Its space group is $I4mm$ with tetragonal lattice parameters $a=0.44094(2)\text{nm}$ and $c=1.0013(2)\text{nm}$ for arc-melted annealed }\ifmmode^\circ\else\textdegree\fi{}\text{C}$. The characterization physical properties...