Related papers: mqdtfit: A collection of Python functions for empi…
The multichannel quantum defect theory (MQDT) can be reinterpreted as a quantum Poincare map in representation of angular momentum. This has two important implications: we have a paradigm of a true quantum Poincare map without…
We introduce a Python framework designed to automate the most common tasks associated with the extraction and upscaling of the statistics of single-impact crater functions to inform coefficients of continuum equations describing surface…
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope,…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
Quantum computing holds great promise for surpassing the limits of classical devices in many fields. Despite impressive developments, however, current research is primarily focused on qubits. At the same time, quantum hardware based on…
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…
A program package, which facilitates computations in the framework of Analytic approach to QCD, is developed and described in details. The package includes the explicit expressions for relevant spectral functions calculated up to the…
Feedback amplification is a key technique for synthesizing various important functionalities, especially in electronic circuits involving op-amps. This paper presents a quantum version of this methodology, where the general phase-preserving…
We introduce a quantum channel to model the dissipative dynamics resulting from the coupling between spin and motional degrees of freedom in chains of neutral atoms with Rydberg interactions. The quantum channel acts on the reduced spin…
We present a computational parameter estimation tool aimed at assisting molecule characterization applying nonlinear least-squares optimization to a specific closed-form solution of a capillary electrophoretic transport problem. Numerical…
We prove that the theorems of TDDFT can be applied to a class of qubit Hamiltonians that are universal for quantum computation. The theorems of TDDFT applied to universal Hamiltonians imply that single-qubit expectation values can be used…
Product-formula (PF) based quantum simulation is a promising approach for simulating quantum systems on near-term quantum computers. Achieving a desired simulation precision typically requires a polynomially increasing number of Trotter…
QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics formulation.…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Molecular dynamics (MD) simulations play a crucial role in resolving the underlying conformational dynamics of molecular systems. However, their capability to correctly reproduce and predict dynamics in agreement with experiments is limited…
Computing finite temperature properties of a quantum many-body system is key to describing a broad range of correlated quantum many-body physics from quantum chemistry and condensed matter to thermal quantum field theories. Quantum…
We present a program called potfit which generates an effective atomic interaction potential by matching it to a set of reference data computed in first-principles calculations. It thus allows to perform large-scale atomistic simulations of…
Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We discuss recent advances in large-scale quantum mechanical (QM) modeling of biochemical systems that have…
Binding energy is a fundamental thermodynamic property that governs molecular interactions, playing a crucial role in fields such as healthcare and the natural sciences. It is particularly relevant in drug development, vaccine design, and…
Multichannel quantum defect theory (MQDT) provides a powerful toolkit for describing and understanding collisions of cold alkali atoms. Various MQDT approximations differ primarily in how they characterize the so-called short-ranged…