• CHARMM

  • Referenced in 111 articles [sw05953]
  • large molecules. It performs free energy calculations of mutations and drug binding as well ... surfaces derived from experimental and ”ab initio” quantum chemical calculations. In addition, mixed quantum mechanical/classical...
  • MOLPRO

  • Referenced in 18 articles [sw06125]
  • complete system of ab initio programs for molecular electronic structure calculations, designed and maintained ... sets, thus reducing the computational effort for calculations of this quality by two orders ... computational cost with molecular size, accurate ab initio calculations can be performed for much larger...
  • SIESTA

  • Referenced in 21 articles [sw05949]
  • perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids ... wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other...
  • PARSEC

  • Referenced in 19 articles [sw22333]
  • varieties). It is designed for ab initio quantum-mechanical calculations of the electronic structure...
  • CONQUEST

  • Referenced in 4 articles [sw02551]
  • Recent progress with large-scale ab initio calculations: the CONQUEST code. While the success ... performs [MATHEMATICAL SCRIPT CAPITAL O](N ) DFT calculations on parallel computers, and has a demonstrated ... ranging from empirical tight-binding, through ab initio ... tight-binding, to full ab initio , and techniques for calculating ionic forces in a consistent...
  • transiesta

  • Referenced in 5 articles [sw33754]
  • electron transport. We describe an ab initio method for calculating the electronic structure, electronic transport ... compare our results to earlier ab initio DFT calculations or experiments, and we point...
  • REOS99

  • Referenced in 4 articles [sw00799]
  • Transition probability calculations for (open-shell) atoms have shown that large wave function expansions ... obtain sufficient accurate results. For ab-initio calculations, these wave functions must include the effects...
  • ShengBTE

  • Referenced in 3 articles [sw17641]
  • constants, which can be calculated using third-party ab-initio packages. Dirac delta distributions arising ... constants from a minimum number of ab-initio calculations, using a real-space finite-difference...
  • almaBTE

  • Referenced in 3 articles [sw20281]
  • transport equation for phonons, using only ab-initio calculated quantities as inputs. The program...
  • TURBOMOLE

  • Referenced in 7 articles [sw06652]
  • TURBOMOLE - Program Package for ab initio Electronic Structure Calculations. TURBOMOLE is a quantum chemical program...
  • fhi98PP

  • Referenced in 10 articles [sw17871]
  • Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory...
  • PGSG

  • Referenced in 2 articles [sw11862]
  • chain G⊃H⊃K can be calculated ab initio for both single-valued and double...
  • PAROPT

  • Referenced in 1 article [sw11857]
  • written to extract forcefield parameters from ab initio calculations of potential energy surfaces ... ab initio analytical forces. The ability to use either energies or forces, or a combination ... forces and energies calculated using ab initio techniques and the same quantities calculated using...
  • DFT-FE

  • Referenced in 1 article [sw33910]
  • code for large-scale density functional theory calculations. We present an accurate, efficient and massively ... code, DFT-FE, for large-scale ab-initio calculations (reaching   100,000 electrons) using Kohn...
  • CPMC-Lab

  • Referenced in 1 article [sw19934]
  • Matlab package for constrained path Monte Carlo calculations. We describe CPMC-Lab, a Matlab program ... Hubbard model, to {it ab initio} calculations in molecules and solids. The present package implements...
  • GEGIO

  • Referenced in 1 article [sw10300]
  • associations by using pair potentials from ab initio calculations is presented. The Matsuoka-Clementi-Yoshimine...
  • Z2pack

  • Referenced in 1 article [sw20875]
  • models, tight-binding models and ab initio calculations. We apply the method to compute...
  • wien-speedup

  • Referenced in 5 articles [sw14853]
  • efficiency of FP-LAPW calculations. Nature of problem: For ab-initio studies of the electronic ... method is well known to enable accurate calculations of the electronic structure and magnetic properties...
  • VASP

  • Referenced in 11 articles [sw19550]
  • Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling ... electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. VASP computes an approximate...
  • critic

  • Referenced in 2 articles [sw00166]
  • other to the ab initio Perturbed Ion (aiPI) density calculated with the pi7 code. Using...