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A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of…
Precise and timely simulation of a structure's dynamic behavior is crucial for evaluating its performance and assessing its health status. Traditional numerical methods are often limited by high computational costs and low efficiency, while…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Rapid advances in quantum computing technology lead to an increasing need for software simulators that enable both algorithm design and the validation of results obtained from quantum hardware. This includes calculations that aim at probing…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
We present a general framework for the efficient simulation of realistic fermionic systems with modern machine learning inspired representations of quantum many-body states, towards a universal tool for ab initio electronic structure. These…
Event-driven molecular dynamics is a valuable tool in condensed and soft matter physics when particles can be modeled as hard objects or more generally if their interaction potential can be modeled in a stepwise fashion. Hard spheres model…
We outline a generic, flexible, modular, yet efficient framework to the computation of energies and states for general nanoscopic systems with a focus on semiconductor quantum dots. The approach utilizes the configuration interaction…
We present an unsupervised data processing workflow that is specifically designed to obtain a fast conformational clustering of long molecular dynamics simulation trajectories. In this approach we combine two dimensionality reduction…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
Quantum computers promise to revolutionise electronic simulations by overcoming the exponential scaling of many-electron problems. While electronic wave functions can be represented using a product of fermionic unitary operators, shallow…
VPIC is a general purpose Particle-in-Cell simulation code for modeling plasma phenomena such as magnetic reconnection, fusion, solar weather, and laser-plasma interaction in three dimensions using large numbers of particles. VPIC's…
Here we present a novel method for the analysis of transport processes in proteins and its implementation called CaverDock. Our method is based on a modified molecular docking algorithm. It iteratively places the ligand along the access…
Quantum simulation is a leading candidate for demonstrating practical quantum advantage over classical computation, as it is believed to provide exponentially more compute power than any classical system. It offers new means of studying the…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems (CES). Our approach is a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and…
Two-dimensional electronic spectroscopy (2DES) provides rich information about how the electronic states of molecules, proteins, and solid-state materials interact with each other and their surrounding environment. Atomistic molecular…
Molecular dynamics simulates the~movements of atoms. Due to its high cost, many methods have been developed to "push the~simulation forward". One of them, metadynamics, can hasten the~molecular dynamics with the~help of variables describing…
The detailed investigation of electronic and magnetic properties of polymeric coordination materials with accurate ab initio quantum mechanical methods is often computationally extremely demanding because of the large number of atoms in the…