Related papers: Wavefunction extended Lagrangian Born-Oppenheimer …
A class of variational schemes for the hydrodynamic-electrodynamic model of lossless free-electron gas in a quasineutral background is developed for high-quality simulations of surface plasmon polaritons. The Lagrangian density of lossless…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nos\'e-Hoover chain thermostat with the extended Lagrangian Born-Oppenheimer molecular dynamics (BOMD) scheme, using a…
Wavefunction extrapolation greatly reduces the number of self-consistent field (SCF) iterations and thus the overall computational cost of Born-Oppenheimer molecular dynamics (BOMD) that is based on the Kohn-Sham density functional theory.…
An accelerated polynomial expansion scheme to construct the density matrix in quantum mechanical molecular dynamics simulations is proposed. The scheme is based on recursive density matrix expansions, e.g. [Phys. Rev. B. 66 (2002), p.…
Motivated by a similar approach for Born-Oppenheimer molecular dynamics, this paper proposes an extended "shadow" Lagrangian density for quantum states of superfluids. The extended Lagrangian contains an additional field variable that is…
The Born-Infeld equation in the plane is usefully captured in complex language. The general exact solution can be written as a combination of holomorphic and anti-holomorphic functions. However, this solution only expresses the potential in…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended Lagrangian Born-Oppenheimer molecular dynamics, including…
A rigorous two-thermostat formulation for ab-initio molecular dynamics using the fictitious Lagrangian approach is presented. It integrates the concepts of mass renormalization and temperature control for the wave functions. The new…
Stroboscopic wavepacket basis sets [P. Bokes, F. Corsetti, R. W. Godby, Phys. Rev. Lett. 101, 046402 (2008)] are specifically tailored for a description of time-dependent processes in extended systems like non-periodic geometries of various…
Within the nuclear-electronic orbital (NEO) framework, the real-time NEO time-dependent density functional theory (RT-NEO-TDDFT) approach enables the simulation of coupled electronic-nuclear dynamics. In this approach, the electrons and…
In this article we use an electromagnetic Lagrangian constructed so as to include dispersive effects in the description of an electromagnetic wave propagating in the Quantum Electrodynamic Vacuum. This Lagrangian is Lorentz invariant,…
First-principles molecular dynamics simulations having a duration of 8 ps have been used to study the static, dynamic and electronic properties of l-Ga at the temperatures 702 K and 982 K. The simulations use the density-functional…
While Born-Oppenheimer molecular dynamics (BOMD) has been widely studied by resorting to powerful methods in mathematical analysis, this paper presents a geometric formulation in terms of Hamilton's variational principle and…
We study the classical electrodynamics of extended bodies. Currently, there is no self-consistent dynamical theory of such bodies in the literature. Electromagnetic energy-momentum is not conserved in the presence of charge and some…
We develop a phase-space electronic structure theory of molecules in magnetic fields. For a system of electrons in a magnetic field with vector potential $\bf{A}(\hat{\bf{r}})$, the usual Born-Oppenheimer Hamiltonian is the sum of the…
Modern electronic structure theory is built around the Born-Oppenheimer approximation and the construction of an electronic Hamiltonian H_{el}(X) that depends on the nuclear position X (and not the nuclear momentum P). In this article,…
The before described general principles and methodology of calculating electron wave propagation in homogeneous isotropic half-infinity slab of Maxwellian plasma with indefinite but in principal value sense taken integrals in characteristic…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…