Related papers: Classical and ab initio preparation of reliable st…
We present ab initio perturbed ion calculations on the structures and relative stabilities of doubly charged [(NaCl)_m(Na)_2]2+ cluster ions. The obtained stabilities show excellent agreement with experimental abundances obtained from mass…
Determining crystal structures from powder X-ray diffraction (PXRD) has been a significant challenge in materials science, particularly when experimental data contain noise or the target structure has a high complexity. While recent AI…
We present various types of reduced models including five vibrational modes and three electronic states for the pyrazine molecule in order to investigate the lifetime of electronic coherence in a rigid and neutral system. Using an ultrafast…
We propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced formalism of concentric even-tempered…
We report on a study of a classical, finite system of confined particles in two dimensions with a two-body repulsive interaction. We first develop a simple analytical method to obtain equilibrium configurations and energies for few…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Determining if two protocols can be securely composed requires analyzing not only their additive properties but also their destructive properties. In this paper we propose a new composition method for constructing protocols based on…
Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…
Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a…
We revisit the three-body problem in quantum mechanics in two and three dimensions, generating both exact eigenvalues and eigenvectors of the Hamiltonian and a series of approximate solutions as calculated with a variety of different…
We detail a method for the preparation of atomic coherence in a high density atomic medium, utilising a coherent preparation scheme of gigahertz bandwidth pulses. A numerical simulation of the preparation scheme is developed, and its…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological information from disordered tetrahedral networks, we have…
We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techniques used in the code are described, with focus on the…
Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving that our…
We propose a molecular setup for the physical implementation of a barrier global quantum computation scheme based on the electron-doped pi-conjugated copolymer architecture of nine blocks PPP-PDA-PPP-PA-(CCH-acene)-PA-PPP-PDA-PPP (where…
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…
In this paper we describe a method to generate amorphous structures with arbitrary structural constraints. This method employs the Simulated Annealing algorithm to minimize a simple yet carefully tailored Cost Function (CF). The Cost…
It has been increasingly recognized that effective human-AI co-creation requires more than prompts and results, but an environment with empowering structures that facilitate exploration, planning, iteration, as well as control and…
One of the primary challenges prohibiting demonstrations of practical quantum advantages for near-term devices amounts to excessive measurement overheads for estimating relevant physical quantities such as ground state energies. However,…