SOLUTION OF SCHRODINGER-EQUATION FOR LARGE SYSTEMS

[1] NONLOCAL PSEUDOPOTENTIALS IN MOLECULAR-DYNAMIC DENSITY-FUNCTIONAL THEORY - APPLICATION TO SIO2 [J]. PHYSICAL REVIEW LETTERS, 1987, 59 (10) : 1136 - 1139

[2] BENDT P, 1982, TP2121698 SOL EN RES

[3] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474

[4] ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES [J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1975, 17 (01) : 87 - 94

[5] HAYDOCK R, 1980, SOLID STATE PHYS, V35, P215

[6] METHODS OF CONJUGATE GRADIENTS FOR SOLVING LINEAR SYSTEMS [J]. JOURNAL OF RESEARCH OF THE NATIONAL BUREAU OF STANDARDS, 1952, 49 (06): : 409 - 436

[7] DIELECTRIC MATRIX SCHEME FOR FAST CONVERGENCE IN SELF-CONSISTENT ELECTRONIC-STRUCTURE CALCULATIONS [J]. PHYSICAL REVIEW B, 1982, 25 (06): : 4260 - 4262

[8] MOLECULAR-DYNAMICS AND ABINITIO TOTAL ENERGY CALCULATIONS [J]. PHYSICAL REVIEW LETTERS, 1986, 56 (24) : 2656 - 2656

[9] CONJUGATE-GRADIENT MINIMIZATION OF THE ENERGY FUNCTIONAL - A NEW METHOD FOR ELECTRONIC-STRUCTURE CALCULATION [J]. PHYSICAL REVIEW B, 1989, 39 (08): : 4997 - 5004

[10] TOTAL ENERGIES OF DIAMOND (111) SURFACE RECONSTRUCTIONS BY A LINEAR COMBINATION OF ATOMIC ORBITALS METHOD [J]. PHYSICAL REVIEW B, 1984, 30 (10): : 6118 - 6130

[1] NONLOCAL PSEUDOPOTENTIALS IN MOLECULAR-DYNAMIC DENSITY-FUNCTIONAL THEORY - APPLICATION TO SIO2 [J]. PHYSICAL REVIEW LETTERS, 1987, 59 (10) : 1136 - 1139

[2] BENDT P, 1982, TP2121698 SOL EN RES

[3] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474

[4] ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES [J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1975, 17 (01) : 87 - 94

[5] HAYDOCK R, 1980, SOLID STATE PHYS, V35, P215

[6] METHODS OF CONJUGATE GRADIENTS FOR SOLVING LINEAR SYSTEMS [J]. JOURNAL OF RESEARCH OF THE NATIONAL BUREAU OF STANDARDS, 1952, 49 (06): : 409 - 436

[7] DIELECTRIC MATRIX SCHEME FOR FAST CONVERGENCE IN SELF-CONSISTENT ELECTRONIC-STRUCTURE CALCULATIONS [J]. PHYSICAL REVIEW B, 1982, 25 (06): : 4260 - 4262

[8] MOLECULAR-DYNAMICS AND ABINITIO TOTAL ENERGY CALCULATIONS [J]. PHYSICAL REVIEW LETTERS, 1986, 56 (24) : 2656 - 2656

[9] CONJUGATE-GRADIENT MINIMIZATION OF THE ENERGY FUNCTIONAL - A NEW METHOD FOR ELECTRONIC-STRUCTURE CALCULATION [J]. PHYSICAL REVIEW B, 1989, 39 (08): : 4997 - 5004

[10] TOTAL ENERGIES OF DIAMOND (111) SURFACE RECONSTRUCTIONS BY A LINEAR COMBINATION OF ATOMIC ORBITALS METHOD [J]. PHYSICAL REVIEW B, 1984, 30 (10): : 6118 - 6130