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Ab-initio calculation of exchange interactions in YMnO3.
The density functional based calculations of the electronic structure of YMnO3 are performed for selected spin configurations and from the differences of the total energies the exchange integrals are determined. The calculation<...
BM - Fyzika pevných látek a magnetismus
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Molecular ion LiHe+: ab initio study
High level ab initio calculations are performed on the molecular ion LiHe(+). Potential energy curves for the low-lying singlet and triplet electronic states are calculated using the multi-reference configuration intera...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Electron Affinities of BN, NO and NF: Coupled Cluster and Multireference Configuration Interaction Calculations
Calculations of adiabatic electron affinities...
CF - Fyzikální chemie a teoretická chemie
- 2005 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
A posteriori Brillouin-Wigner correction of limited multireference configuration interaction: analysis for an (H-2)(4) cluster model
multireference configuration interaction study of a simple model problem consisting of four H of quasidegeneracy depends on a single parameter designated a . Double reference configuration interaction calculat...
BE - Teoretická fyzika
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Intruder bands and configuration mixing in lead isotopes.
A three-configuration mixing calculation is performed in the context of the interacting boson model with the aim to describe recently observed collective bands built on low-lying 0(+) states in neutron-deficient lead isotop...
BG - Jaderná, atomová a molekulová fyzika, urychlovače
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Amino Acid Interaction (INTAA) web server
/INTAA/). INTAA offers the calculation of the residue Interaction Energy Matrix corresponding to these configurations calculated using a molecular mechanical force field on the interaction energies can be ...
Biochemistry and molecular biology
- 2017 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Stability of anharmonic calculations for medium-sized molecules
We investigate influence of variations of anharmonic constants on vibrational energies obtained by the configuration interaction, self-consistent and perturbational methods....
CF - Fyzikální chemie a teoretická chemie
- 2005 •
- D
Rok uplatnění
D - Stať ve sborníku
Quantum computing applied to calculations of molecular energies: CH2 benchmark
This work presents new quantum version of the full configuration interaction method. Performance of this method was verified by simulations of four electronic states of CH2 molecule, which exhibit a multireference character. It has ...
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Quantum Computing Approach to Nonrelativistic and Relativistic Molecular Energy Calculations
This chapter reviews quantum algorithms for exact molecular energy calculations, that is, quantum analogs of the full configuration interaction (FCI) calculations. First, the chapter provides the necessary basics o...
CF - Fyzikální chemie a teoretická chemie
- 2014 •
- C •
- Link
Rok uplatnění
C - Kapitola v odborné knize
Výsledek na webu
Exchange interactions in barium hexaferrite
The electronic structure of BaFe12O19 hexaferrite is calculated using the density functional theory. The GGA+U method is used to improve the description of 3d electrons of Fe. The calculation is performed for a number of spin co...
BM - Fyzika pevných látek a magnetismus
- 2005 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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