Related papers: Excited State Mean-Field Theory without Automatic …
The present article is based on a previous one, where a second quantized field theory on the world sheet for summing the planar graphs of phi^3 theory was developed. In this earlier work, the ground state of the model was determined using a…
State-specific electronic structure theory provides a route towards balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Multiconfigurational wave function approximations can describe…
We discuss an effective field theory (EFT) approach to the computation of fluctuation-induced interactions between particles bound to a thermally fluctuating fluid surface controlled by surface tension. By describing particles as points,…
We present a detailed analysis of methods to reduce statistical errors and excited-state contamination in the calculation of matrix elements of quark bilinear operators in nucleon states. All the calculations were done on a 2+1 flavor…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
We introduce an approach to improve single-reference coupled cluster theory in settings where the Aufbau determinant is absent from or plays only a small role in the true wave function. Using a de-excitation operator that can be efficiently…
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,…
We employ a generalized variational principle to improve the stability, reliability, and precision of fully excited-state-specific complete active space self-consistent field theory. Compared to previous approaches that similarly seek to…
We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods, and selective configuration interaction to create multi-Slater Jastrow wave function approximations that are optimized for individual…
We present a variational function that targets excited states directly based on their position in the energy spectrum, along with a Monte Carlo method for its evaluation and minimization whose cost scales polynomially for a wide class of…
This paper presents a nonperturbative treatment of strong-coupling induced effects in atom-field systems which cannot be seen in traditional perturbative treatments invoking compromising assumptions such as the Born-Markov, rotating wave or…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
Collective modes emerge as the relevant degrees of freedom that govern low-energy excitations of atomic nuclei. These modes - rotations, pairing rotations, and vibrations - are separated in energy from non-collective excitations, making it…
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with…
We present an extension of a framework for simulating single quasiparticle or collective excitations on top of strongly correlated quantum many-body ground states using infinite projected entangled pair states, a tensor network ansatz for…
Variational excited-state density functional theory (DFT) enables the calculation of excited states at a cost comparable to ground-state calculations, but single-configuration approaches often suffer from spin contamination. We implement…
Accurate modeling of warm and hot dense matter is challenging in part due to the multitude of excited states that must be considered. In thermal density functional theory, these excited states are averaged over to produce a single,…
A unified electrodynamic approach to the guided-wave excitation theory is generalized to the waveguiding structures containing a hypothetical space-dispersive medium with drifting charge carriers possessing simultaneously elastic,…
We present the model-independent studies of non attractor inflation in the context of effective field theory (EFT) of inflation. Within the EFT approach two independent branches of non-attractor inflation solutions are discovered in which a…
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…