Related papers: OstravaJ: a tool for calculating magnetic exchange…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
The effect of orbital degrees of freedom on the exchange interactions in the spin-1 quasi-one-dimensional antiferromagnet CaV2O4 is systematically studied. For this purpose a realistic low-energy model with the parameters derived from the…
We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
The new statistical approach for calculation of radiation processes with heavy multielectron ions in plasma is developed. The method consists in consideration of atomic structure as a condensed medium, characterized by the spectrum of…
We study the Ruderman-Kittel-Kasuya-Yosida effective exchange interaction between magnetic impurities embedded on the edges of transition-metal dichalcogenide flakes, using a three-orbital tight-binding model. Electronic states lying midgap…
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and free distribution has given advanced materials simulation…
The Organic Materials Database (OMDB) is an open database hosting about 22,000 electronic band structures, density of states and other properties for stable and previously synthesized 3-dimensional organic crystals. The web interface of the…
This paper deals with optimal transmission switching (OTS) problems involving discrete binary decisions about network topology and non-convex power flow constraints. We adopt a semidefinite programming formulation for the OPF problem which,…
The exchange contribution to the energy of the hydrogen atom interacting with a proton is calculated from the polarization expansion of the wave function using the conventional surface-integral formula and two formulas involving volume…
Employing $\textit{ab-initio}$ density functional theory (DFT), we performed a systematic investigation of the electronic structures and the magnetic properties of atomic bilayers composed of a 4$d$ transition-metal layer (Rh, Pd and Ru)…
Spin-exchange collisions have been widely studied in recent years, and various quantum-mechanical scattering approaches have been developed to calculate the rates. However, these methods based on global knowledge of wavefunctions can be…
The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new…
The current work presents a new single-reference method for capturing at the same time the static and dynamic electron correlation. The starting-point is a determinant wavefunction formed with natural orbitals obtained from a new…
The Random Phase Approximation (RPA) for total energies has previously been shown to provide a qualitatively correct description of static correlation in molecular systems, where density functional theory (DFT) with local functionals are…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and…