Results 21 to 30 of about 1,053,365 (324)
Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve [PDF]
, 2001 {\em Ab initio} techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and temperatures relevant to
A. Laio +50 more
core +2 more sources
Use of the group theory for classification of electronic states of acetylene [PDF]
Journal of the Serbian Chemical Society, 2003 The electronic states of the acetylene molecule are classified employing the group theory combined with the use of the Walsh diagrams and some elementary quantum chemical considerations.
MILJENKO PERIC, STANKA JEROSIMIC
doaj +3 more sources
Density functional theory calculations using the finite element method; pp. 155–178 [PDF]
Proceedings of the Estonian Academy of Sciences, 2008 We propose a method to solve KohnâSham equations and to calculate electronic states, total energy, and material properties of non-crystalline, non-periodic structures with l-dependent fully non-local real-space ab initio pseudopotentials using finite ...
Ondřej Čertík +2 more
doaj +1 more source
Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning [PDF]
International Conference for High Performance Computing, Networking, Storage and Analysis, 2020 For 35 years, ab initio molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD applications are limited by computational cost to systems with thousands of atoms at most ...
Weile Jia +8 more
semanticscholar +1 more source
Ab Initio Direct Dynamics [PDF]
Accounts of Chemical Research, 2021 The reactivity and dynamics of molecular systems can be explored computationally by classical trajectory calculations. The traditional approach involves fitting a functional form of a potential energy surface (PES) to the energies from a large number of electronic structure calculations and then integrating numerous trajectories on this fitted PES to ...
openaire +2 more sources
A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein
Frontiers in Chemistry, 2018 A force balanced generalized molecular fractionation with conjugate caps (FB-GMFCC) method is proposed for ab initio molecular dynamic simulation of proteins.
Mingyuan Xu +6 more
doaj +1 more source
A Guided Tour of ab initio Nuclear Many-Body Theory [PDF]
Frontiers of Physics, 2020 Over the last decade, new developments in Similarity Renormalization Group techniques and nuclear many-body methods have dramatically increased the capabilities of ab initio nuclear structure and reaction theory.
H. Hergert
semanticscholar +1 more source
Raman spectra of BN-nanotubes: Ab-initio and bond-polarizability model calculations [PDF]
, 2005 We present it ab-initio calculations of the non-resonant Raman spectra of zigzag and armchair BN nanotubes. In comparison, we implement a generalized bond-polarizability model where the parameters are extracted from first-principles calculations of the ...
Lazzeri, Michele +3 more
core +5 more sources
Carbon Trends, 2021 The use of machine learning to accelerate computer simulations is on the rise. In atomistic simulations, the use of machine learning interatomic potentials (ML-IAPs) can significantly reduce computational costs while maintaining accuracy close to that of
Daniel Hedman +5 more
doaj +1 more source
NUCLEAR STRUCTURE – “AB INITIO” [PDF]
A New Era of Nuclear Structure Physics, 2004 An ab-initio description of atomic nuclei that solves the nuclear many-body problem for realistic nuclear forces is expected to possess a high degree of predictive power. In this contribution we treat the main obstacle, namely the short-ranged repulsive and tensor correlations induced by the realistic nucleon-nucleon interaction, by means of a unitary ...
Feldmeier, Hans +2 more
openaire +2 more sources