Microcanonical RT-TDDFT simulations of realistically extended devices

Efficient algorithms for large-scale quantum transport calculations

(2017) Sascha Brück et al.   JOURNAL OF CHEMICAL PHYSICS

Electron dynamics with real-time time-dependent density functional theory

(2016) Makenzie R. Provorse et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A generalized Poisson solver for first-principles device simulations

(2016) Mohammad Hossein Bani-Hashemian et al.   JOURNAL OF CHEMICAL PHYSICS

Combining Linear-Scaling DFT with Subsystem DFT in Born–Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution

(2016) Samuel Andermatt et al.   Journal of Chemical Theory and Computation

Real-time transport in open quantum systems fromPT-symmetric quantum mechanics

(2014) Justin E. Elenewski et al.   PHYSICAL REVIEW B

Carbon nanotube computer

(2013) Max M. Shulaker et al.   NATURE

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Sub-10 nm Carbon Nanotube Transistor

(2012) Aaron D. Franklin et al.   NANO LETTERS

An efficient method for quantum transport simulations in the time domain

(2011) Y. Wang et al.   CHEMICAL PHYSICS

Electrochemical metallization memories—fundamentals, applications, prospects

(2011) Ilia Valov et al.   NANOTECHNOLOGY

Time-dependent density functional study of transport in molecular junctions

(2011) Kálmán Varga   PHYSICAL REVIEW B

Time-dependent versus static quantum transport simulations beyond linear response

(2011) ChiYung Yam et al.   PHYSICAL REVIEW B

Exchange and correlation in molecular wire conductance: Nonlocality is the key

(2009) Jeremy S. Evans et al.   JOURNAL OF CHEMICAL PHYSICS

Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method

(2009) Valéry Weber et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics simulations of properties of a-Al2O3 /vacuum and a-ZrO2 /vacuum vs a-Al2O3∕Ge(100)(2×1) and a-ZrO2∕Ge(100)(2×1) interfaces

(2009) Evgueni A. Chagarov et al.   JOURNAL OF CHEMICAL PHYSICS

Bound states in time-dependent quantum transport: oscillations and memory effects in current and density

(2009) E. Khosravi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optimized Gaussian basis sets for Goedecker–Teter–Hutter pseudopotentials

(2008) Eeuwe S Zijlstra et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Spin-charge separation in molecular wire conductance simulations

(2008) Jeremy S. Evans et al.   PHYSICAL REVIEW B