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Finding the "ideal" catalyst is a matter of great interest in the communities of chemists and material scientists, partly because of its wide spectrum of industrial applications. Information regarding a physical parameter termed "adsorption…
We present a method for determining the free energy of coexisting states from irreversible work measurements. Our approach is based on a fluctuation relation that is valid for dissipative transformations in partially equilibrated systems.…
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated…
Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-accurate vertical transition energies obtained for 27…
We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…
Determining quantum excited states is crucial across physics and chemistry but presents significant challenges for variational methods, primarily due to the need to enforce orthogonality to lower-energy states, often requiring…
The mass sensitivity of the vibration-rotation-inversion transitions of H$_3{}^{16}$O$^+$, H$_3{}^{18}$O$^+$, and D$_3{}^{16}$O$^+$ is investigated variationally using the nuclear motion program TROVE~\citep{TROVE:2007}. The calculations…
We present the first quantified measure of the rate of energy dissipated per unit volume by high frequency electromagnetic waves in the transition region of the Earth's collisionless bow shock using data from the THEMIS spacecraft. Every…
The method of analytic continuation is used to find exact integral equations for a selection of finite-volume energy levels for the non-unitary minimal models $M_{2,2N+3}$ perturbed by their $\varphi_{13}$ operators. The N=2 case is studied…
Bilodeau and Haugan [1], using Infrared laser photodetachment spectroscopy, measured the binding energies (BEs) of the ground state (4Fe9/2) and the excited state (4Fe7/2) of the Os^- ion to be 1.07780(12) eV and 0.553(3) eV, respectively.…
Transition state calculation is a critical technique to understand and predict versatile dynamical phenomena in solids. However, the transition state results obtained at zero Kelvin are often utilized for prediction or interpretation of…
We calculate the thermomechanical properties of $\alpha$-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasi-harmonic…
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…
Using the master equation we calculate the contribution of the excited state of a two-level atom to its interacting potential with a perfectly conducting wall at finite temperature. For low temperature, $\hbar \omega_0/k_B T = k_0…
This contribution reviews the present status on the available constraints to the nuclear equation of state (EoS) around saturation density from nuclear structure calculations on ground and collective excited state properties of atomic…
By using a previously established exact characterization of the ground state of random potential systems in the thermodynamic limit, we determine the ground and first excited energy levels of quantum random energy models, discrete and…
The calculation of excited state energies of electronic structure Hamiltonians has many important applications, such as the calculation of optical spectra and reaction rates. While low-depth quantum algorithms, such as the variational…
Free energy sampling methods allow studying the full dynamics of activated processes. Unfortunately, the affordable accuracy of the potential describing the energy and forces of the system is usually rather low. Here we introduce a new…
Initialization of a qubit in a pure state is a prerequisite for quantum computer operation. Qubits are commonly initialized by cooling to their ground states through passive thermalization or by using active reset protocols. To accurately…
We perform a global model-to-data comparison on Au+Au collisions at $\sqrt{s_{NN}}=200$ GeV and Pb+Pb collisions at $2.76$ TeV and $5.02$ TeV, using a 2+1D hydrodynamics model with the EKRT initial state and a shear viscosity over entropy…