Related papers: Linear-scaling electronic structure theory: Electr…
For Hamiltonian systems, simulation algorithms that exactly conserve numerical energy or pseudo-energy have seen extensive investigation. Most available methods either require the iterative solution of nonlinear algebraic equations at each…
Charged plasma and Fermi liquid are two distinct states of electronic matter intrinsic to dilute two-dimensional electron systems at elevated and low temperatures, respectively. Probing their thermodynamics represents challenge because of…
The observability of electronic coherence in electron transfer reactions is discussed. We show that under appropriate circumstances large-amplitude oscillations can be found in the electronic occupation probabilities. The initial…
The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…
The new {\em ab initio} quantum path integral Monte Carlo approach has been developed and applied for the entropy difference calculations for the strongly coupled degenerated uniform electron gas (UEG), a well--known model of simple metals.…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
A modified algorithm is proposed to include Pauli exclusion principle in Monte-Carlo simulations. This algorithm has significant advantages to implement in terms of simplicity, speed and memory storage. We show that even in moderately high…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
Polymer self-consistent field theory techniques are used to find radial electron densities and total binding energies for isolated atoms. Quantum particles are modelled as Gaussian threads with ring-polymer architecture in a four…
The rapid development of reliable Quantum Processing Units (QPU) opens up novel computational opportunities for machine learning. Here, we introduce a procedure for measuring the similarity between graph-structured data, based on the…
Our paper presents a non-destructive thermal transient measurement method that is able to reveal differences even in the micron size range of MEMS structures. Devices of the same design can have differences in their sacrificial layers as…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
Warm dense matter is one of the most active frontiers in plasma physics due to its relevance for dense astrophysical objects as well as for novel laboratory experiments in which matter is being strongly compressed e.g. by high-power lasers.…
Simulating strongly-correlated quantum many-body systems at finite temperatures is a significant challenge in computational physics. In this work, we present a scalable finite-temperature tensor network algorithm for two-dimensional quantum…
We have recently developed a position-dependent quantization scheme for describing the ladder and effective photon-number operators associated with the electric field to analyze quantum optical energy transfer in lossy and dispersive…
Earlier in the study of the combinatorial properties of the heat kernel of Laplace operator with covariant derivative diagram technique and matrix formalism were constructed. In particular, this formalism allows you to control the…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…
We present a cooling algorithm for ground state preparation of fermionic Hamiltonians. Our algorithm makes use of the Hamiltonian simulation of the considered system coupled to an ancillary fridge, which is regularly reset to its known…