Related papers: Time-Reversal Symmetry in RDMFT and pCCD with Comp…
We formulate gaussian and circular random-matrix models representing a coupled system consisting of an absorbing and an amplifying resonator, which are mutually related by a generalized time-reversal symmetry. Motivated by optical…
The relativistic coupled-cluster (RCC) theory has been applied recently to a number of heavy molecules to determine their properties very accurately. Since it demands large computational resources, the method is often approximated to…
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
The bulk conductivity of a two-dimensional system is studied assuming that quantum interference effects break time-reversal symmetry in the presence of strong spin-orbit interaction and strong lattice potential. The study is carried out by…
Two-dimensional Raman and hybrid terahertz/Raman spectroscopic techniques provide invaluable insight into molecular structure and dynamics of condensed-phase systems. However, corroborating experimental results with theory is difficult due…
We provide a general treatment for the temporal coupled-mode theory with arbitrary numbers of modes and ports, and derive tight bounds for the coupling phases in addition to coupling strengths under time-reversal symmetry. We report…
Linear response approach to the relativistic coupled-cluster (RCC) theory has been extended to estimate contributions from the parity and time-reversal violating pseudoscalar-scalar (Ps-S) and scalar-pseudoscalar (S-Ps) electron-nucleus…
We formulate a time-dependent density-matrix functional theory (TDDMFT) approach for higher-order correlation effects like biexcitons in optical processes in solids based on the reduced two-particle density-matrix formalism within the…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
Recently, we introduced (e-print arXiv:1407.7128) {\em local reduced density matrix functional theory} (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local…
While fundamental physically realistic Hamiltonians should be invariant under time reversal, time asymmetric Hamiltonians can occur as mathematical possibilities or effective Hamiltonians. Here, we study conditions under which…
While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient absorption spectra, time-dependent coupled-cluster theory does…
We introduce an analytical framework to calculate the values of key observables in a strongly disordered discrete time crystal (DTC) without fitting parameter. The perturbatively obtained closed-form formulae show quantitative agreement…
Symmetry under time-reversal appears in the microscopic description of many physical systems. In a quantum mechanical setting it acts as an anti-unitary operator, so does not fall under general analyses based on unitary symmetries. In…
Breaking time-reversal symmetry is a prerequisite for accessing certain interesting many-body states such as fractional quantum Hall states. For polaritons, charge neutrality prevents magnetic fields from providing a direct symmetry…
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can…
In non-centrosymmetric superconductors the pair potential has both even-parity singlet and odd-parity triplet components. If time-reversal symmetry is broken, the superconducting phase of these components is not the same, for example in…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
Reduced density-matrix functional theory (RDMFT) has become an appealing alternative to density-functional theory to describe electronic properties of highly-correlated systems. Here we derive exact conditions for the suitability of RDMFT…