• fhi98PP

  • Referenced in 11 articles [sw17871]
  • initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory ... pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout...
  • ONETEP

  • Referenced in 16 articles [sw03256]
  • Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based...
  • CPMC-Lab

  • 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 open-source ... 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 spin-gaps...
  • SCPPBAND

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

  • Referenced in 6 articles [sw16770]
  • fast calculation of molecular solvation-free energy. The new version has the following new features ... package provides fast calculation of the total solvation-free 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 maximally-localised 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 knock-on (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 non-local contribution to total energy based on a real space...
  • KorWan

  • Referenced in 3 articles [sw10807]
  • energies. ... The semi-analytical 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 LMTO-ASA 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 cross-sections 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 second-order ... 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 two-electron...
  • 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, one-point 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 pre-calculates 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 core-electron and low-loss electron energy loss spectra (EELS) and optical ... spectra along with total-, projected- and joint-density of electronic states (DOS) from single-particle ... eigenenergies and dipole transition coefficients. Energy-loss 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...