Maximally localized Wannier functions: Theory and applications
The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Multidimensional femtosecond correlation spectroscopies of electronic and vibrational excitations
S Mukamel - Annual review of physical chemistry, 2000 - annualreviews.org
Femtosecond visible and infrared analogues of multiple-pulse nuclear magnetic resonance
techniques provide novel snapshot probes into the structure and electronic and vibrational …
techniques provide novel snapshot probes into the structure and electronic and vibrational …
Computing vibrational spectra from ab initio molecular dynamics
We review several methods for the calculation of vibrational spectra from ab initio molecular
dynamics (AIMD) simulations and we present a new implementation in the trajectory …
dynamics (AIMD) simulations and we present a new implementation in the trajectory …
[PDF][PDF] Ab initio molecular dynamics: Theory and implementation
D Marx, J Hutter - Modern methods and algorithms of quantum …, 2000 - juser.fz-juelich.de
Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
The silica–water interface: how the silanols determine the surface acidity and modulate the water properties
Silica is the most abundant metal oxide and the main component of the Earth's crust. Its
behavior in contact with water plays a critical role in a variety of geochemical and …
behavior in contact with water plays a critical role in a variety of geochemical and …
Ab initio molecular dynamics: basic concepts, current trends and novel applications
ME Tuckerman - Journal of Physics: Condensed Matter, 2002 - iopscience.iop.org
The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …
Understanding modern molecular dynamics: Techniques and applications
Recent advances in molecular dynamics methodology have made it possible to study
routinely the microscopic details of chemical processes in the condensed phase using high …
routinely the microscopic details of chemical processes in the condensed phase using high …
The Chemical Imagination at Work in Very Tight Places
Pressure and temperature influence all properties of a chemical system. And determine the
fate of a chemical reaction. Gases—and phase and chemical equilibria involving gaseous …
fate of a chemical reaction. Gases—and phase and chemical equilibria involving gaseous …
Towards an assessment of the accuracy of density functional theory for first principles simulations of water
A series of Car–Parrinello (CP) molecular dynamics simulations of water are presented,
aimed at assessing the accuracy of density functional theory in describing the structural and …
aimed at assessing the accuracy of density functional theory in describing the structural and …
Manifestations of Berry's phase in molecules and condensed matter
R Resta - Journal of Physics: Condensed Matter, 2000 - iopscience.iop.org
Since the appearance of Berry's seminal paper in 1984, geometric phases have been
discovered in virtually all fields of physics. Here we address molecules and solids, and we …
discovered in virtually all fields of physics. Here we address molecules and solids, and we …