
fhi98PP
 Referenced in 11 articles
[sw17871]
 initio pseudopotentials for electronic structure calculations of polyatomic systems using densityfunctional theory ... pseudopotentials adapted to densityfunctional theory totalenergy calculations for a multitude of elements throughout...

ONETEP
 Referenced in 16 articles
[sw03256]
 Electronic Total Energy Package) is a linearscaling code for quantummechanical calculations based...

CPMCLab
 Referenced in 1 article
[sw19934]
 example. The package can perform calculations in finite supercells in any dimensions, under periodic ... other algorithmic details of a total energy calculation are included and illustrated. This opensource ... developing a production code for AFQMC total energy calculations in real materials. Several illustrative studies ... dimensional lattices on total energy, kinetic energy, potential energy, and charge and spingaps...

SCPPBAND
 Referenced in 1 article
[sw09339]
 energy calculations. A software package was created to facilitate research related to band calculations, total ... called ”SCPPBAND” for SelfConsistent Pseudopotential Band calculation, enables the study of the influence...

PAFMPB
 Referenced in 6 articles
[sw16770]
 fast calculation of molecular solvationfree energy. The new version has the following new features ... package provides fast calculation of the total solvationfree energy, including the PB electrostatic ... successful application of PAFMPB to the calculation of the PB potential on a dengue virus...

Wannier90
 Referenced in 13 articles
[sw01010]
 calculating maximallylocalised Wannier functions (MLWF) from a set of Bloch energy bands that ... bands. The formalism works by minimising the total spread of the MLWF in real space ... basis set used in the underlying calculation to obtain the Bloch states. Therefore...

SPECTER
 Referenced in 1 article
[sw30780]
 atom) and primary knockon (PKA) energy distributions for 40 different elements and some compound ... based on the DISCS computer code which calculates the PKA distributions using basic formulas ... later versions of ENDF. The total damage energy is calculated from the nuclear stopping power ... energy distributions as a function of neutron energy and recoil energy, dpa cross sections...

GLOPEQ
 Referenced in 15 articles
[sw07709]
 phase and chemical equilibrium problem. Calculation of phase and chemical equilibrium represents a crucial phase ... solution is that (i) the total Gibbs free energy of the system...

JuNoLo
 Referenced in 1 article
[sw00479]
 program is to calculate nonlocal contribution to total energy based on a real space...

KorWan
 Referenced in 3 articles
[sw10807]
 energies. ... The semianalytical code KorWan for the calculations of the differential and total cross...

RSPt
 Referenced in 1 article
[sw07550]
 used to calculate the band structure and total energy for all elements, and combinations thereof ... very small basis sets and fast calculations. Compared to LMTOASA there are no restrictions...

YFSWW3
 Referenced in 11 articles
[sw06045]
 pair production and decay at LEP2/LC energies. We present the Monte Carlo event generator YFSWW3 ... code KorWan for the calculations of the differential and total crosssections at the Born...

Dalton
 Referenced in 2 articles
[sw33911]
 from the total energy, a wide variety of molecular properties may be calculated using these...

ASYMPT
 Referenced in 10 articles
[sw00053]
 easily computed for high values of total orbital momentum and threshold number. The secondorder ... equation. The eigenvectors computed are used to calculate the relevant corrections to matrix elements ... used for the calculation of the energy levels and radial wave functions of twoelectron...

DEFROST
 Referenced in 9 articles
[sw16364]
 inflation, dynamical instability can rapidly deposit the energy of homogeneous cold inflaton into excitations ... both the speed and the accuracy of calculations, and is fully instrumented for 3D visualization ... particular, onepoint distribution function of total energy density appears to be universal among various...

DelPhiForce
 Referenced in 2 articles
[sw34189]
 energy calculations and visualization. Summary: Electrostatic force is an essential component of the total force...

AutoGrid
 Referenced in 0 articles
[sw24586]
 that precalculates grid maps of interaction energies for various atom types, such as aliphatic ... used by AutoDock docking calculations to determine the total interaction energy for a ligand with...

OptaDOS
 Referenced in 2 articles
[sw16785]
 program for calculating coreelectron and lowloss electron energy loss spectra (EELS) and optical ... spectra along with total, projected and jointdensity of electronic states (DOS) from singleparticle ... eigenenergies and dipole transition coefficients. Energyloss spectroscopy is an important tool for probing bonding ... spectra can be aided by first principles calculations. The spectra are generated from the eigenenergies...

PHONON
 Referenced in 1 article
[sw31965]
 calculates the total and partial phonon density of states. It plots the internal energy, free...

MCOL
 Referenced in 1 article
[sw13341]
 bound theorem is applied to calculate internal forces and energies of any substructure involved ... total crushing force is transmitted to the external dynamics MCOL program, which calculates the global...