Related papers: Transcorrelated Theory with Pseudopotentials
The strong-coupling Eliashberg theory plus vertex correction is used to calculate the maps of transition temperature (Tc) in parameter-space characterizing superconductivity. Based on these Tc maps, complex crossover behaviors are found…
Transcorrelated methods provide an efficient way of partially transferring the description of electronic correlations from the ground state wavefunction directly into the underlying Hamiltonian. In particular, Dobrautz et al. [Phys. Rev. B,…
We propose a Jastrow factor for electron-electron correlations that interpolates between the radial symmetry of the Coulomb interaction at short inter-particle distance and the space-group symmetry of the simulation cell at large…
We present a similarity transformation theory based on a polynomial form of a particle-hole pair excitation operator. In the weakly correlated limit, this polynomial becomes an exponential, leading to coupled cluster doubles. In the…
We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an…
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…
We develop a quartic-scaling implementation of coupled-cluster singles and doubles based on low-rank tensor hypercontraction (THC) factorizations of both the electron repulsion integrals (ERIs) and the doubles amplitudes. This extends our…
Obtaining accurate band structures of correlated solids has been one of the most important and challenging problems in first-principles electronic structure calculation. There have been promising recent active developments of wave function…
Least Squares Tensor Hypercontraction (LS-THC) has received some attention in recent years as an approach to reduce the significant computational costs of wavefunction based methods in quantum chemistry. However, previous work has…
A Coherent Potential Approximation is developed for s-wave and d-wave superconductivity in disordered systems. We show that the CPA formalism reproduces the standard pair-breaking formula, the self-consistent Born Approximation and the…
We propose a novel sparse tensor decomposition method, namely Tensor Truncated Power (TTP) method, that incorporates variable selection into the estimation of decomposition components. The sparsity is achieved via an efficient truncation…
Truncated Conformal Space Approach (TCSA) is a highly efficient method to compute spectra, operator matrix elements and time evolution in quantum field theories defined as relevant perturbations of 1+1-dimensional conformal field theories.…
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical conclusions from a wavefunction is often…
Integrated photonics is a remarkable platform for scalable classical and quantum light-based information processing. However, polarization manipulation on a chip despite of its fundamental significance in information processing remains…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
The least-squares tensor hypercontraction (LS-THC) approach is a promising method of reducing the high polynomial scaling of wavefunction methods, for example those based on many-body perturbation theory or coupled cluster. Here, we focus…
Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent…
This paper introduces a novel statistical simulator designed to model propagation in two-way diffuse power (TWDP) fading channels. The simulator employs two zero-mean stochastic sinusoids to simulate specular components, while a sum of…
Recently, we have introduced a new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches. The guiding principle has been the isospectrality of…
A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48,…