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Quantum gas microscopes have revolutionized quantum simulations with ultracold atoms, allowing to measure local observables and snapshots of quantum states. However, measurements so far were mostly carried out in the occupation basis. Here,…
Electronic band structures underlie the physical properties of crystalline materials, their geometrical exploration renovates the conventional cognition and brings about novel applications. Inspired by geometry phases, we introduce a…
A key to building functional devices on the basis of single molecule magnets in the framework of molecular electronics is the ability to deposit and study these molecules on a surface, because the structural, electronic and magnetic…
Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…
We use frequency-dependent capacitance-voltage spectroscopy to measure the tunneling probability into self-assembled InAs quantum dots. Using an in-plane magnetic field of variable strength and orientation, we are able to obtain information…
Our main purpose is to estimate the effect of assuming uniform density on the line-of-sight in PDR chemistry models, compared to a more realistic distribution for which total gas densities may well vary by several orders of magnitude. A…
A new technique permits high fidelity measurement of the tunneling density of states (TDOS) of the two-dimensional electron gas. The obtained TDOS contains no distortions arising from low 2D in-plane conductivity and includes the…
A microscopic physical analysis of the various resistive effects involved in the electronic detection of single biomolecules in a nanopore of a MoS2 nanoribbon is presented. The analysis relies on a combined experimental-theoretical…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…
We investigate the multiquantum vortex states in type-II superconductor both in "clean" and "dirty" regimes defined by impurity scattering rate. Within quasiclassical approach we calculate self-consistently the order parameter distributions…
The orientation of luminescent molecules in organic light-emitting diodes (OLEDs) strongly influences device performance. However, our understanding of the factors controlling emitter orientation is limited as current measurements only…
Recording molecular movies on ultrafast timescales has been a longstanding goal for unravelling detailed information about molecular dynamics. We present the direct experimental recording of very-high-resolution and -fidelity molecular…
Using a realistic flexible molecule model of the fragile glass former orthoterphenyl, we calculate via molecular dynamics simulation the collective dynamic structure factor, recently measured in this system by Inelastic X-ray Scattering.…
Frequency-domain two-dimensional Raman signals, which are equivalent to coherent two-dimensional Raman scattering (COTRAS) signals, for liquid water and carbon tetrachloride were calculated using an equilibrium-nonequilibrium hybrid MD…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
Soliton molecules, bound states of two solitons, can be important for the informatics using solitons and the quest for exotic particles in a wide range of physical systems from unconventional superconductors to nuclear matter and Higgs…
We have fabricated hybrid magnetic complexes from V atoms and tetracyanoethylene (TCNE) ligands via atomic manipulation with a cryogenic scanning tunneling microscope. Using tunneling spectroscopy we observe spin-polarized molecular…