相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Continuum variational and diffusion quantum Monte Carlo calculations
R. J. Needs et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
The water-benzene interaction: Insight from electronic structure theories
Jie Ma et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Second-order Moller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set
M. Marsman et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Benchmarking DFT surface energies with quantum Monte Carlo
S. J. Binnie et al.
MOLECULAR SIMULATION (2009)
Calculation of properties of crystalline lithium hydride using correlated wave function theory
S. J. Nolan et al.
PHYSICAL REVIEW B (2009)
Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets
Joachim Paier et al.
PHYSICAL REVIEW B (2009)
Ab initio modeling of layered materials with the CRYSTAL code: an overview
Bartolomeo Civalleri et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2009)
Periodic local MP2 method for the study of electronic correlation in crystals:: Theory and preliminary applications
Cesare Pisani et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Finite-size correction in many-body electronic structure calculations
Hendra Kwee et al.
PHYSICAL REVIEW LETTERS (2008)
PS13:: An open-source ab initio electronic structure package
T. Daniel Crawford et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
The energetics of oxide surfaces by quantum Monte Carlo
D. Alfe et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2006)
The method of increments - a wavefunction-based ab initio correlation method for solids
B Paulus
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2006)
Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride
F. R. Manby et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides
GD Barrera et al.
CHEMICAL PHYSICS (2005)
Scheme for adding electron-nucleus cusps to Gaussian orbitals
A Ma et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
JR Trail et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior
JR Trail et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Efficient localized basis set for quantum Monte Carlo calculations on condensed matter -: art. no. 161101
D Alfè et al.
PHYSICAL REVIEW B (2004)
First-principles study of low-index surfaces of lead
DK Yu et al.
PHYSICAL REVIEW B (2004)
Computing accurate surface energies and the importance of electron self-energy in metal/metal-oxide adhesion
AE Mattsson et al.
SURFACE SCIENCE (2002)
Spin polarization of the low-density three-dimensional electron gas
FH Zong et al.
PHYSICAL REVIEW E (2002)
Surface and curvature energies from jellium spheres: Density functional hierarchy and quantum Monte Carlo
LM Almeida et al.
PHYSICAL REVIEW B (2002)
Higher excitations in coupled-cluster theory
M Kállay et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Quantum Monte Carlo simulations of solids
WMC Foulkes et al.
REVIEWS OF MODERN PHYSICS (2001)