Related papers: Winterface: An Interface from Wannier90 to Quantum…
A unified simulator that can model diverse physical phenomena without solver-specific redesign is a long-standing goal across simulation science. We present a learning-based particle simulator built on a single transformer architecture to…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
In the last twenty years there has been significant progress in our understanding of quantum transport far from equilibrium and a conceptual framework has emerged through a combination of the Landauer approach with the non-equilibrium Green…
We present an efficient numerical approach for treating ballistic quantum transport across devices described by tight binding (TB) Hamiltonians designated to systems with localized potential defects. The method is based on the wave function…
Quantum Fourier transform (QFT) is a widely used building block for quantum algorithms, whose scalable implementation is challenging in experiments. Here, we propose a protocol of quadratic quantum Fourier transform (QQFT), considering cold…
The Wigner-function formalism is a well known approach to model charge transport in semiconductor nanodevices. Primary goal of the present article is to point out and explain intrinsic limitations of the conventional quantum-device modeling…
Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…
Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search…
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization.…
Thermal engineering of quantum devices has attracted much attention since the discovery of quantized thermal conductance of phonons. Although easily submerged in numerous excitations in macro-systems, quantum behaviors of phonons manifest…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of…
We combine the linearized Boltzmann Transport Equation (LBTE) and quantum transport by means of the Non-equilibrium Green's Functions (NEGF) to simulate single-layer MoS2 and WS2 ultra-scaled transistors with carrier mobilities extracted…
Transport properties of dense liquid helium under the conditions of planet's core and cool atmosphere of white dwarfs have been investigated by using the improved centroid path-integral simulations combined with density functional theory.…
Strongly correlated materials exhibit complex electronic phenomena that are challenging to capture with traditional theoretical methods, yet understanding these systems is crucial for discovering new quantum materials. Addressing the…
We investigate multi-terminal quantum transport through single monocyclic aromatic annulene molecules, and their derivatives, using the nonequilibrium Green function approach in the self-consistent Hartree-Fock approximation. A new device…
We propose a way to simulate mesoscopic transport processes with counter-propagating wavepackets of ultracold atoms in quasi one-dimensional (1D) waveguides, and show quantitative agreement with analytical results. The method allows the…