Related papers: Excitations in photoactive molecules from quantum …
Photonic condensates are complex systems exhibiting phase transitions due to the interaction with their molecular environment. Given the macroscopic number of molecules that form a reservoir of excitations, numerical simulations are…
The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The…
Early work extending the Kohn-Sham theory to excited states utilized an ensemble average of the Hamiltonian considered as a functional of the corresponding average density. We propose and develop an alternative that utilizes the matrix…
We present a new way to compute thermodynamical observables on the lattice. We compute excited states and thermodynamical functions in the scalar model via the Monte Carlo Hamiltonian technique. We find agreement with standard Lagrangian…
We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations. We study the double excitations in medium-sized molecules,…
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and…
A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para…
Conventional diagonalization methods to calculate nuclear energy levels in the framework of the configuration-interaction (CI) shell model approach are prohibited in very large model spaces. The shell model Monte Carlo (SMMC) is a powerful…
Light-driven molecular nanomotors hold promise for applications in material science and biomedicine. Significant efforts have focused on improving their efficiency, often targeting single candidate molecules. Here, we present a systematic…
We present a systematically-improvable approach to core excitations in variational Monte Carlo. Building on recent work in excited-state-specific Monte Carlo, we show how a straightforward protocol, starting from a quantum chemistry guess,…
The band structure of silicon is calculated at the Gamma, X, and L wave vectors using diffusion quantum Monte Carlo methods. Excited states are formed by promoting an electron from the valence band into the conduction band. We obtain good…
Using far-infrared spectroscopy, we investigate the excitations of self-organized InAs quantum dots as a function of the electron number per dot, 1<n<6, which is monitored in situ by capacitance spectroscopy. Whereas the well-known two-mode…
We propose an approximate mapping of a molecular Hamiltonian to a Hamiltonian of qubits, which allows for high accuracy quantum chemistry calculations of vertical excitation energies of some molecules. The mapping is based on separating of…
The shell model Monte Carlo (SMMC) method is a powerful method for calculating exactly (up to statistical errors) thermal observables and statistical properties of atomic nuclei. However, its application has been limited by a sign problem…
Based on the work of Gorling and that of Levy and Nagy, density-functional formalism for many Fermionic excited-states is explored through a careful and rigorous analysis of the excited-state density to external potential mapping. It is…
Quantum dot heterostructures with excellent low-noise properties became possible with high purity materials recently. We present a study on molecular beam epitaxy grown quantum wells and quantum dots with a contaminated aluminum evaporation…
A rich literature has been produced on the quantum states of atoms and molecules confined into infinite potential wells with a specified symmetry. Apart from their interest as basic quantum systems, confined atoms and molecules are useful…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
A study of the first excited states of beryllium atom starting from explicitly correlated wave functions is carried out. Several properties are obtained and discussed focusing on the analysis of the Hund's rules in terms of the…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…