Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules.

Abstract:

:Modelling of non-adiabatic dynamics in extended molecular systems and solids is a next frontier of atomistic electronic structure theory. The underlying numerical algorithms should operate only with a few quantities (that can be efficiently obtained from quantum chemistry), provide a controlled approximation (which can be systematically improved) and capture important phenomena such as branching (multiple products), detailed balance and evolution of electronic coherences. Here we propose a new algorithm based on Monte-Carlo sampling of classical trajectories, which satisfies the above requirements and provides a general framework for existing surface hopping methods for non-adiabatic dynamics simulations. In particular, our algorithm can be viewed as a post-processing technique for analysing numerical results obtained from the conventional surface hopping approaches. Presented numerical tests for several model problems demonstrate efficiency and accuracy of the new method.

journal_name

Nat Commun

journal_title

Nature communications

authors

Gorshkov VN,Tretiak S,Mozyrsky D

doi

10.1038/ncomms3144

subject

Has Abstract

pub_date

2013-01-01 00:00:00

pages

2144

issn

2041-1723

pii

ncomms3144

journal_volume

4

pub_type

杂志文章
  • Clustering of arc volcanoes caused by temperature perturbations in the back-arc mantle.

    abstract::Clustering of arc volcanoes in subduction zones indicates along-arc variation in the physical condition of the underlying mantle where majority of arc magmas are generated. The sub-arc mantle is brought in from the back-arc largely by slab-driven mantle wedge flow. Dynamic processes in the back-arc, such as small-scal...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/ncomms15753

    authors: Lee C,Wada I

    更新日期:2017-06-29 00:00:00

  • Introducing Biomedisa as an open-source online platform for biomedical image segmentation.

    abstract::We present Biomedisa, a free and easy-to-use open-source online platform developed for semi-automatic segmentation of large volumetric images. The segmentation is based on a smart interpolation of sparsely pre-segmented slices taking into account the complete underlying image data. Biomedisa is particularly valuable w...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-020-19303-w

    authors: Lösel PD,van de Kamp T,Jayme A,Ershov A,Faragó T,Pichler O,Tan Jerome N,Aadepu N,Bremer S,Chilingaryan SA,Heethoff M,Kopmann A,Odar J,Schmelzle S,Zuber M,Wittbrodt J,Baumbach T,Heuveline V

    更新日期:2020-11-04 00:00:00

  • Quantitative fermentation of unpretreated transgenic poplar by Caldicellulosiruptor bescii.

    abstract::Microbial fermentation of lignocellulosic biomass to produce industrial chemicals is exacerbated by the recalcitrant network of lignin, cellulose and hemicelluloses comprising the plant secondary cell wall. In this study, we show that transgenic poplar (Populus trichocarpa) lines can be solubilized without any pretrea...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-019-11376-6

    authors: Straub CT,Khatibi PA,Wang JP,Conway JM,Williams-Rhaesa AM,Peszlen IM,Chiang VL,Adams MWW,Kelly RM

    更新日期:2019-08-07 00:00:00

  • Air-stable redox-active nanomagnets with lanthanide spins radical-bridged by a metal-metal bond.

    abstract::Engineering intramolecular exchange interactions between magnetic metal atoms is a ubiquitous strategy for designing molecular magnets. For lanthanides, the localized nature of 4f electrons usually results in weak exchange coupling. Mediating magnetic interactions between lanthanide ions via radical bridges is a fruit...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-019-08513-6

    authors: Liu F,Velkos G,Krylov DS,Spree L,Zalibera M,Ray R,Samoylova NA,Chen CH,Rosenkranz M,Schiemenz S,Ziegs F,Nenkov K,Kostanyan A,Greber T,Wolter AUB,Richter M,Büchner B,Avdoshenko SM,Popov AA

    更新日期:2019-02-04 00:00:00

  • Critical speeding-up in the magnetoelectric response of spin-ice near its monopole liquid-gas transition.

    abstract::Competing interactions in the so-called spin-ice compounds stabilize a frustrated ground state with finite zero-point entropy and, interestingly, emergent magnetic monopole excitations. The properties of these monopoles are at the focus of recent research with particular emphasis on their quantum dynamics. It is predi...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/ncomms5853

    authors: Grams CP,Valldor M,Garst M,Hemberger J

    更新日期:2014-09-04 00:00:00

  • Histamine H3 receptors aggravate cerebral ischaemic injury by histamine-independent mechanisms.

    abstract::The role of the histamine H3 receptor (H3R) in cerebral ischaemia/reperfusion (I/R) injury remains unknown. Here we show that H3R expression is upregulated after I/R in two mouse models. H3R antagonists and H3R knockout attenuate I/R injury, which is reversed by an H3R-selective agonist. Interestingly, H1R and H2R ant...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/ncomms4334

    authors: Yan H,Zhang X,Hu W,Ma J,Hou W,Zhang X,Wang X,Gao J,Shen Y,Lv J,Ohtsu H,Han F,Wang G,Chen Z

    更新日期:2014-02-25 00:00:00

  • Foxp1 controls brown/beige adipocyte differentiation and thermogenesis through regulating β3-AR desensitization.

    abstract::β-Adrenergic receptor (β-AR) signaling is a pathway controlling adaptive thermogenesis in brown or beige adipocytes. Here we investigate the biological roles of the transcription factor Foxp1 in brown/beige adipocyte differentiation and thermogenesis. Adipose-specific deletion of Foxp1 leads to an increase of brown ad...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-019-12988-8

    authors: Liu P,Huang S,Ling S,Xu S,Wang F,Zhang W,Zhou R,He L,Xia X,Yao Z,Fan Y,Wang N,Hu C,Zhao X,Tucker HO,Wang J,Guo X

    更新日期:2019-11-07 00:00:00

  • Dense and accurate whole-chromosome haplotyping of individual genomes.

    abstract::The diploid nature of the human genome is neglected in many analyses done today, where a genome is perceived as a set of unphased variants with respect to a reference genome. This lack of haplotype-level analyses can be explained by a lack of methods that can produce dense and accurate chromosome-length haplotypes at ...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-017-01389-4

    authors: Porubsky D,Garg S,Sanders AD,Korbel JO,Guryev V,Lansdorp PM,Marschall T

    更新日期:2017-11-03 00:00:00

  • FGF signalling restricts haematopoietic stem cell specification via modulation of the BMP pathway.

    abstract::Haematopoietic stem cells (HSCs) are produced during embryogenesis from the floor of the dorsal aorta. The localization of HSCs is dependent on the presence of instructive signals on the ventral side of the vessel. The nature of the extrinsic molecular signals that control the aortic haematopoietic niche is currently ...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/ncomms6588

    authors: Pouget C,Peterkin T,Simões FC,Lee Y,Traver D,Patient R

    更新日期:2014-11-27 00:00:00

  • Dual regulation of cytoplasmic and mitochondrial acetyl-CoA utilization for improved isoprene production in Saccharomyces cerevisiae.

    abstract::Microbial production of isoprene from renewable feedstock is a promising alternative to traditional petroleum-based processes. Currently, efforts to improve isoprenoid production in Saccharomyces cerevisiae mainly focus on cytoplasmic engineering, whereas comprehensive engineering of multiple subcellular compartments ...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/ncomms12851

    authors: Lv X,Wang F,Zhou P,Ye L,Xie W,Xu H,Yu H

    更新日期:2016-09-21 00:00:00

  • Combining lifestyle risks to disentangle brain structure and functional connectivity differences in older adults.

    abstract::Lifestyle contributes to inter-individual variability in brain aging, but previous studies focused on the effects of single lifestyle variables. Here, we studied the combined and individual contributions of four lifestyle variables - alcohol consumption, smoking, physical activity, and social integration - to brain st...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-019-08500-x

    authors: Bittner N,Jockwitz C,Mühleisen TW,Hoffstaedter F,Eickhoff SB,Moebus S,Bayen UJ,Cichon S,Zilles K,Amunts K,Caspers S

    更新日期:2019-02-06 00:00:00

  • The indirect health effects of malaria estimated from health advantages of the sickle cell trait.

    abstract::Most estimates of the burden of malaria are based on its direct impacts; however, its true burden is likely to be greater because of its wider effects on overall health. Here we estimate the indirect impact of malaria on children's health in a case-control study, using the sickle cell trait (HbAS), a condition associa...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-019-08775-0

    authors: Uyoga S,Macharia AW,Ndila CM,Nyutu G,Shebe M,Awuondo KO,Mturi N,Peshu N,Tsofa B,Scott JAG,Maitland K,Williams TN

    更新日期:2019-02-20 00:00:00

  • Dynamic intramolecular regulation of the histone chaperone nucleoplasmin controls histone binding and release.

    abstract::Nucleoplasmin (Npm) is a highly conserved histone chaperone responsible for the maternal storage and zygotic release of histones H2A/H2B. Npm contains a pentameric N-terminal core domain and an intrinsically disordered C-terminal tail domain. Though intrinsically disordered regions are common among histone chaperones,...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-017-02308-3

    authors: Warren C,Matsui T,Karp JM,Onikubo T,Cahill S,Brenowitz M,Cowburn D,Girvin M,Shechter D

    更新日期:2017-12-20 00:00:00

  • Retroactive and graded prioritization of memory by reward.

    abstract::Many decisions are based on an internal model of the world. Yet, how such a model is constructed from experience and represented in memory remains unknown. We test the hypothesis that reward shapes memory for sequences of events by retroactively prioritizing memory for objects as a function of their distance from rewa...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-018-07280-0

    authors: Braun EK,Wimmer GE,Shohamy D

    更新日期:2018-11-20 00:00:00

  • Active and dynamic mitochondrial S-depalmitoylation revealed by targeted fluorescent probes.

    abstract::The reversible modification of cysteine residues by thioester formation with palmitate (S-palmitoylation) is an abundant lipid post-translational modification (PTM) in mammalian systems. S-palmitoylation has been observed on mitochondrial proteins, providing an intriguing potential connection between metabolic lipids ...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-017-02655-1

    authors: Kathayat RS,Cao Y,Elvira PD,Sandoz PA,Zaballa ME,Springer MZ,Drake LE,Macleod KF,van der Goot FG,Dickinson BC

    更新日期:2018-01-23 00:00:00

  • Super-resolution architecture of mammalian centriole distal appendages reveals distinct blade and matrix functional components.

    abstract::Distal appendages (DAPs) are nanoscale, pinwheel-like structures protruding from the distal end of the centriole that mediate membrane docking during ciliogenesis, marking the cilia base around the ciliary gate. Here we determine a super-resolved multiplex of 16 centriole-distal-end components. Surprisingly, rather th...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-018-04469-1

    authors: Yang TT,Chong WM,Wang WJ,Mazo G,Tanos B,Chen Z,Tran TMN,Chen YD,Weng RR,Huang CE,Jane WN,Tsou MB,Liao JC

    更新日期:2018-05-22 00:00:00

  • Enthalpy-entropy compensation of atomic diffusion originates from softening of low frequency phonons.

    abstract::Experimental data accumulated over more than 120 years show not only that diffusion coefficients of impurities ordinarily obey the Arrhenius law in crystalline solids, but also that diffusion pre-exponential factors measured in a same solid increase exponentially with activation energies. This so-called compensation e...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-020-17812-2

    authors: Gelin S,Champagne-Ruel A,Mousseau N

    更新日期:2020-08-07 00:00:00

  • NPM1 upregulates the transcription of PD-L1 and suppresses T cell activity in triple-negative breast cancer.

    abstract::Programmed cell death protein-1 (PD-1)/programmed cell death ligand-1 (PD-L1) interaction plays a crucial role in tumor-associated immune escape. Here, we verify that triple-negative breast cancer (TNBC) has higher PD-L1 expression than other subtypes. We then discover that nucleophosmin (NPM1) binds to PD-L1 promoter...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-020-15364-z

    authors: Qin G,Wang X,Ye S,Li Y,Chen M,Wang S,Qin T,Zhang C,Li Y,Long Q,Hu H,Shi D,Li J,Zhang K,Zhai Q,Tang Y,Kang T,Lan P,Xie F,Lu J,Deng W

    更新日期:2020-04-03 00:00:00

  • MicroRNA-mRNA interactions underlying colorectal cancer molecular subtypes.

    abstract::Colorectal cancer (CRC) transcriptional subtypes have been recently identified by gene expression profiling. Here we describe an analytical pipeline, microRNA master regulator analysis (MMRA), developed to search for microRNAs potentially driving CRC subtypes. Starting from a microRNA-mRNA tumour expression data set, ...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/ncomms9878

    authors: Cantini L,Isella C,Petti C,Picco G,Chiola S,Ficarra E,Caselle M,Medico E

    更新日期:2015-11-17 00:00:00

  • Intracellular interleukin-32γ mediates antiviral activity of cytokines against hepatitis B virus.

    abstract::Cytokines are involved in early host defense against pathogen infections. In particular, tumor necrosis factor (TNF) and interferon-gamma (IFN-γ) have critical functions in non-cytopathic elimination of hepatitis B virus (HBV) in hepatocytes. However, the molecular mechanisms and mediator molecules are largely unknown...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-018-05782-5

    authors: Kim DH,Park ES,Lee AR,Park S,Park YK,Ahn SH,Kang HS,Won JH,Ha YN,Jae B,Kim DS,Chung WC,Song MJ,Kim KH,Park SH,Kim SH,Kim KH

    更新日期:2018-08-16 00:00:00

  • Stable magnetostructural coupling with tunable magnetoresponsive effects in hexagonal ferromagnets.

    abstract::The magnetostructural coupling between the structural and the magnetic transition has a crucial role in magnetoresponsive effects in a martensitic-transition system. A combination of various magnetoresponsive effects based on this coupling may facilitate the multifunctional applications of a host material. Here we dem...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/ncomms1868

    authors: Liu E,Wang W,Feng L,Zhu W,Li G,Chen J,Zhang H,Wu G,Jiang C,Xu H,de Boer F

    更新日期:2012-05-29 00:00:00

  • Cryo-EM structures of the eukaryotic replicative helicase bound to a translocation substrate.

    abstract::The Cdc45-MCM-GINS (CMG) helicase unwinds DNA during the elongation step of eukaryotic genome duplication and this process depends on the MCM ATPase function. Whether CMG translocation occurs on single- or double-stranded DNA and how ATP hydrolysis drives DNA unwinding remain open questions. Here we use cryo-electron ...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/ncomms10708

    authors: Abid Ali F,Renault L,Gannon J,Gahlon HL,Kotecha A,Zhou JC,Rueda D,Costa A

    更新日期:2016-02-18 00:00:00

  • Hot carriers perspective on the nature of traps in perovskites.

    abstract::Amongst the many spectacular properties of hybrid lead halide perovskites, their defect tolerance is regarded as the key enabler for a spectrum of high-performance optoelectronic devices that propel perovskites to prominence. However, the plateauing efficiency enhancement of perovskite devices calls into question the ...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-020-16463-7

    authors: Righetto M,Lim SS,Giovanni D,Lim JWM,Zhang Q,Ramesh S,Tay YKE,Sum TC

    更新日期:2020-06-01 00:00:00

  • Methanol-essential growth of Escherichia coli.

    abstract::Methanol represents an attractive substrate for biotechnological applications. Utilization of reduced one-carbon compounds for growth is currently limited to methylotrophic organisms, and engineering synthetic methylotrophy remains a major challenge. Here we apply an in silico-guided multiple knockout approach to engi...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-018-03937-y

    authors: Meyer F,Keller P,Hartl J,Gröninger OG,Kiefer P,Vorholt JA

    更新日期:2018-04-17 00:00:00

  • Complementation between polymerase- and exonuclease-deficient mitochondrial DNA polymerase mutants in genomically engineered flies.

    abstract::Replication errors are the main cause of mitochondrial DNA (mtDNA) mutations and a compelling approach to decrease mutation levels would therefore be to increase the fidelity of the catalytic subunit (POLγA) of the mtDNA polymerase. Here we genomically engineer the tamas locus, encoding fly POLγA, and introduce allele...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/ncomms9808

    authors: Bratic A,Kauppila TE,Macao B,Grönke S,Siibak T,Stewart JB,Baggio F,Dols J,Partridge L,Falkenberg M,Wredenberg A,Larsson NG

    更新日期:2015-11-10 00:00:00

  • Pacific plate motion change caused the Hawaiian-Emperor Bend.

    abstract::A conspicuous 60° bend of the Hawaiian-Emperor Chain in the north-western Pacific Ocean has variously been interpreted as the result of an abrupt Pacific plate motion change in the Eocene (∼47 Ma), a rapid southward drift of the Hawaiian hotspot before the formation of the bend, or a combination of these two causes. P...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/ncomms15660

    authors: Torsvik TH,Doubrovine PV,Steinberger B,Gaina C,Spakman W,Domeier M

    更新日期:2017-06-05 00:00:00

  • No extension of quantum theory can have improved predictive power.

    abstract::According to quantum theory, measurements generate random outcomes, in stark contrast with classical mechanics. This raises the question of whether there could exist an extension of the theory that removes this indeterminism, as suspected by Einstein, Podolsky and Rosen. Although this has been shown to be impossible, ...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/ncomms1416

    authors: Colbeck R,Renner R

    更新日期:2011-08-02 00:00:00

  • Visualizing the morphology of vortex lattice domains in a bulk type-II superconductor.

    abstract::Alike materials in the solid state, the phase diagram of type-II superconductors exhibit crystalline, amorphous, liquid and spatially inhomogeneous phases. The multitude of different phases of vortex matter has thence proven to act as almost ideal model system for the study of both the underlying properties of superco...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/ncomms9813

    authors: Reimann T,Mühlbauer S,Schulz M,Betz B,Kaestner A,Pipich V,Böni P,Grünzweig C

    更新日期:2015-11-02 00:00:00

  • Drought reduces blue-water fluxes more strongly than green-water fluxes in Europe.

    abstract::Drought comprehensively affects different interlinked aspects of the terrestrial water cycle, which have so far been mostly investigated without direct comparison. Resolving the partitioning of water deficit during drought into blue-water runoff and green-water evapotranspiration fluxes is critical, as anomalies in th...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/s41467-018-06013-7

    authors: Orth R,Destouni G

    更新日期:2018-09-06 00:00:00

  • Atomically flat single-crystalline gold nanostructures for plasmonic nanocircuitry.

    abstract::Deep subwavelength integration of high-definition plasmonic nanostructures is of key importance in the development of future optical nanocircuitry for high-speed communication, quantum computation and lab-on-a-chip applications. To date, the experimental realization of proposed extended plasmonic networks consisting o...

    journal_title:Nature communications

    pub_type: 杂志文章

    doi:10.1038/ncomms1143

    authors: Huang JS,Callegari V,Geisler P,Brüning C,Kern J,Prangsma JC,Wu X,Feichtner T,Ziegler J,Weinmann P,Kamp M,Forchel A,Biagioni P,Sennhauser U,Hecht B

    更新日期:2010-01-01 00:00:00