Related papers: Determining minimum energy conical intersections b…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
We show that conical intersections can be created in laboratory coordinates by dressing a parabolic trap for ultracold atoms or molecules with a combination of optical and static magnetic fields. The resulting ring trap can support…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to compute the energy and other properties. Although it is of…
We demonstrate a new algorithm for finding protein conformations that minimize a non-bonded energy function. The new algorithm, called the difference map, seeks to find an atomic configuration that is simultaneously in two constraint…
We study experimentally what is arguably the simplest yet non-trivial colloidal system: two-dimensional clusters of 6 spherical particles bound by depletion interactions. These clusters have multiple, degenerate ground states whose…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
We introduce a minimalistic quantum motor for coupled energy and particle transport. The system is composed of two spins, each coupled to a different bath and to a particle which can move on a ring consisting of three sites. We show that…
We present a top-down approach to calorimeter clustering. An algorithm based on minimal spanning tree theory is described briefly.
Conical intersections are ubiquitous in polyatomic molecules and responsible for a wide range of phenomena in chemistry and physics. We introduce and implement a local diabatic representation for the correlated electron-nuclear dynamics…
Electronic degeneracies and near-degeneracies including conical intersections and avoided crossings, typically accompanied by strong vibronic couplings and nonadiabatic transitions, play fundamental roles in photochemical, photophysical and…
We present an ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory provides a non-perturbative description of cavity-induced effects…
We have implemented a new numerical method to obtain the low-energy many-particle states of the Coulomb glass. First, this method creates an initial set of low-energy states by a hybrid of local search and simulated annealing approaches.…
We reexamine interactions between the dark sectors of cosmology, with a focus on robust constraints that can be obtained using only mildly nonlinear scales. While it is well known that couplings between dark matter and dark energy can be…
We derive energy minima for biseparable states in three- and four-spin systems, with Heisenberg Hamiltonian and s <= 5/2. These provide lower bounds for tripartite and quadripartite entanglement in chains and rings with larger spin number…
The exact numerical diagonalization and thermodynamics in an ensemble of small Hubbard clusters in the ground state and finite temperatures reveal intriguing insights into the nascent charge and spin pairings, Bose condensation and…
Hybrid quantum-classical computing algorithms offer significant potential for accelerating the calculation of the electronic structure of strongly correlated molecules. In this work, we present the first quantum simulation of conical…
We apply energy landscape methods to digital alchemy, defining a system in which the parameters of the potential are treated as degrees of freedom. Using geometrical optimisation, we locate minima and transition states on the landscape for…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…